Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_n-hexane.com Output=isavuconazole_2113413_CAM_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-128736.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= 128738. 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 27-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=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.64964 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10824471 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00367 -24.80139 -24.78861 -19.25415 -14.51869 Alpha occ. eigenvalues -- -14.45699 -14.42283 -14.41387 -14.41006 -10.37525 Alpha occ. eigenvalues -- -10.37049 -10.36055 -10.35160 -10.34670 -10.33889 Alpha occ. eigenvalues -- -10.32785 -10.32501 -10.32007 -10.31451 -10.31121 Alpha occ. eigenvalues -- -10.30549 -10.30495 -10.30277 -10.29745 -10.29088 Alpha occ. eigenvalues -- -10.28930 -10.28857 -10.28432 -10.27844 -10.25802 Alpha occ. eigenvalues -- -8.06518 -6.03017 -6.02615 -6.02322 -1.31666 Alpha occ. eigenvalues -- -1.30909 -1.19043 -1.15239 -1.07061 -1.00977 Alpha occ. eigenvalues -- -0.99558 -0.99436 -0.96546 -0.94820 -0.93525 Alpha occ. eigenvalues -- -0.89778 -0.89080 -0.85027 -0.84867 -0.84109 Alpha occ. eigenvalues -- -0.83422 -0.80306 -0.74289 -0.72845 -0.72396 Alpha occ. eigenvalues -- -0.70604 -0.70265 -0.69758 -0.68883 -0.65971 Alpha occ. eigenvalues -- -0.64583 -0.63695 -0.63591 -0.62607 -0.61510 Alpha occ. eigenvalues -- -0.61034 -0.59373 -0.58600 -0.57057 -0.56571 Alpha occ. eigenvalues -- -0.55813 -0.54810 -0.54289 -0.53992 -0.53550 Alpha occ. eigenvalues -- -0.52644 -0.51906 -0.51335 -0.50998 -0.50868 Alpha occ. eigenvalues -- -0.50607 -0.49608 -0.48749 -0.47783 -0.47617 Alpha occ. eigenvalues -- -0.47320 -0.45762 -0.44967 -0.44724 -0.43998 Alpha occ. eigenvalues -- -0.43786 -0.43116 -0.42503 -0.41883 -0.39959 Alpha occ. eigenvalues -- -0.39866 -0.39149 -0.36941 -0.36277 -0.35924 Alpha occ. eigenvalues -- -0.35557 -0.34806 -0.34497 -0.33622 -0.32846 Alpha occ. eigenvalues -- -0.31029 -0.28885 -0.27386 Alpha virt. eigenvalues -- -0.05540 -0.02127 0.01220 0.03186 0.03908 Alpha virt. eigenvalues -- 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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 -0.000282 0.000003 -0.000000 0.000000 -0.000000 -0.000016 22 C 0.011220 -0.000069 0.000002 0.000000 -0.000019 -0.000100 23 C -0.070937 -0.023179 0.000078 0.000005 -0.000258 0.013293 24 C 0.324169 -0.047032 0.006480 0.000675 0.006594 -0.037080 25 C 4.810064 0.542277 -0.021252 -0.024060 -0.025083 0.488625 26 C 0.542277 4.954475 0.506476 -0.035687 -0.049833 -0.071093 27 C -0.021252 0.506476 4.832130 0.543042 -0.028125 -0.049356 28 C -0.024060 -0.035687 0.543042 4.878851 0.539455 -0.032571 29 C -0.025083 -0.049833 -0.028125 0.539455 4.861424 0.479814 30 C 0.488625 -0.071093 -0.049356 -0.032571 0.479814 4.989916 31 C 0.001117 0.005193 -0.040707 0.215008 -0.040847 0.004752 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 -0.000023 -0.000000 -0.000000 0.000000 0.000000 -0.000010 37 H -0.006934 0.002703 0.000115 -0.000000 0.000003 -0.000264 38 H -0.034859 0.368452 -0.035217 0.003578 0.000572 0.005248 39 H 0.002774 -0.030360 0.375845 -0.039739 0.004306 0.000638 40 H 0.002998 0.000610 0.004367 -0.041043 0.376768 -0.030222 41 H -0.038885 0.005024 0.000503 0.003664 -0.036979 0.373644 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 0.001946 -0.000001 0.004104 2 F -0.000000 -0.000000 -0.000000 -0.001215 0.000397 0.000000 3 F 0.000000 0.000000 0.002403 -0.000011 -0.000009 0.000629 4 O 0.000000 0.000006 0.000001 0.006756 0.000000 0.001544 5 H -0.000000 -0.000045 -0.000018 0.000396 -0.000000 -0.000119 6 N 0.000000 -0.040543 -0.029682 0.000000 0.000000 0.000000 7 N 0.000000 -0.048904 0.003142 -0.000021 -0.000000 0.000007 8 N 0.000000 0.005017 -0.044207 0.000010 0.000000 0.000121 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000696 10 N 0.937312 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403085 0.005170 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005743 0.392713 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000126 0.000868 0.000217 0.000000 -0.004763 14 C -0.000000 0.000001 -0.000007 -0.003533 -0.000007 -0.028635 15 C 0.000000 0.000000 0.000085 -0.038784 0.000145 -0.021501 16 C 0.000000 0.000000 -0.000001 0.368616 0.003269 0.002406 17 C 0.000000 -0.000000 -0.000000 -0.026292 -0.045164 0.000113 18 C -0.000000 -0.000000 0.000000 0.005272 0.363357 0.000041 19 C -0.000000 0.000000 -0.000001 0.000632 -0.025810 0.000062 20 C 0.000000 0.000000 -0.000023 0.003717 0.003519 -0.008348 21 C -0.000000 0.000000 0.000004 -0.001232 0.000114 0.382669 22 C 0.000000 0.000000 0.000000 0.001311 -0.000006 -0.018842 23 C -0.000000 -0.000000 -0.000000 -0.000082 0.000000 0.000010 24 C -0.000003 0.000000 0.000000 -0.000004 0.000000 0.000451 25 C 0.001117 -0.000000 -0.000000 0.000000 -0.000000 -0.000023 26 C 0.005193 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040707 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C 0.215008 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040847 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004752 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.710730 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.535265 -0.000120 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000120 0.508170 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.537826 -0.000098 -0.000136 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.561593 -0.000003 36 H 0.000000 0.000000 -0.000001 -0.000136 -0.000003 0.521130 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000230 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006110 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006328 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 0.001647 -0.000013 0.000000 0.001852 43 H -0.000000 -0.000002 -0.000026 -0.000009 -0.000000 0.000719 37 38 39 40 41 42 1 S -0.028945 0.000007 -0.000000 -0.000000 0.000134 -0.000011 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 0.010726 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002948 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000069 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 0.003719 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033635 9 N 0.004753 0.000002 0.000001 -0.000004 0.018644 -0.000003 10 N 0.000000 -0.000001 0.000559 0.000531 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000232 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002742 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.373735 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.023970 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001880 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000210 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 0.000125 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000449 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000048 0.000333 22 C 0.001914 -0.000002 -0.000000 0.000000 -0.000344 0.000224 23 C 0.355850 0.004830 0.000005 0.000001 0.000652 -0.000000 24 C -0.003172 -0.012456 -0.000181 -0.000181 -0.012541 0.000000 25 C -0.006934 -0.034859 0.002774 0.002998 -0.038885 0.000000 26 C 0.002703 0.368452 -0.030360 0.000610 0.005024 -0.000000 27 C 0.000115 -0.035217 0.375845 0.004367 0.000503 -0.000000 28 C -0.000000 0.003578 -0.039739 -0.041043 0.003664 0.000000 29 C 0.000003 0.000572 0.004306 0.376768 -0.036979 -0.000000 30 C -0.000264 0.005248 0.000638 -0.030222 0.373644 -0.000000 31 C 0.000000 -0.000230 -0.006110 -0.006328 -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 0.001647 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 0.001852 37 H 0.516569 0.001999 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001999 0.595397 -0.004965 0.000016 -0.000145 0.000000 39 H -0.000001 -0.004965 0.568737 -0.000147 0.000015 0.000000 40 H 0.000000 0.000016 -0.000147 0.568791 -0.004750 -0.000000 41 H -0.000011 -0.000145 0.000015 -0.004750 0.561271 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.536128 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.022445 43 1 S 0.000074 2 F -0.000000 3 F 0.000333 4 O 0.000003 5 H 0.000197 6 N -0.000163 7 N -0.000091 8 N -0.041775 9 N -0.000004 10 N 0.000000 11 C 0.000168 12 C 0.001474 13 C 0.378245 14 C -0.040102 15 C 0.005650 16 C -0.000082 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000100 21 C -0.004116 22 C -0.000053 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 -0.000002 33 H -0.000026 34 H -0.000009 35 H -0.000000 36 H 0.000719 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.022445 43 H 0.554993 Mulliken charges: 1 1 S 0.297165 2 F -0.285738 3 F -0.284030 4 O -0.565286 5 H 0.349990 6 N -0.467628 7 N -0.323011 8 N -0.248361 9 N -0.480348 10 N -0.466723 11 C 0.228488 12 C 0.283547 13 C -0.072024 14 C 0.312045 15 C -0.099586 16 C -0.123482 17 C 0.321590 18 C -0.139477 19 C -0.112590 20 C 0.316691 21 C -0.147060 22 C 0.110673 23 C -0.351869 24 C 0.262893 25 C 0.093014 26 C -0.133506 27 C -0.094321 28 C 0.087828 29 C -0.088646 30 C -0.123217 31 C 0.220314 32 H 0.140617 33 H 0.159882 34 H 0.144661 35 H 0.138705 36 H 0.167122 37 H 0.155496 38 H 0.107773 39 H 0.128625 40 H 0.128593 41 H 0.130254 42 H 0.154029 43 H 0.166908 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297165 2 F -0.285738 3 F -0.284030 4 O -0.215296 6 N -0.467628 7 N -0.323011 8 N -0.248361 9 N -0.480348 10 N -0.466723 11 C 0.369106 12 C 0.443430 13 C 0.248913 14 C 0.312045 15 C -0.099586 16 C 0.021179 17 C 0.321590 18 C -0.000772 19 C -0.112590 20 C 0.316691 21 C 0.020062 22 C 0.110673 23 C -0.196373 24 C 0.262893 25 C 0.093014 26 C -0.025732 27 C 0.034304 28 C 0.087828 29 C 0.039947 30 C 0.007037 31 C 0.220314 Electronic spatial extent (au): = 100020.7273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8409 Y= -3.8388 Z= -2.9661 Tot= 5.6218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.6630 YY= -230.7440 ZZ= -290.2249 XY= 23.7560 XZ= 27.9154 YZ= -63.5976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 67.2143 YY= -3.8667 ZZ= -63.3476 XY= 23.7560 XZ= 27.9154 YZ= -63.5976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -975.2284 YYY= -4612.2194 ZZZ= -6112.1258 XYY= -168.4559 XXY= -1186.9475 XXZ= -1087.0895 XZZ= -155.0452 YZZ= -2813.0552 YYZ= -1993.5578 XYZ= 270.5263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7654.0685 YYYY= -69190.8681 ZZZZ= -113517.7619 XXXY= -6925.2495 XXXZ= -3971.0781 YYYX= -6397.3338 YYYZ= -36168.1857 ZZZX= -2580.5960 ZZZY= -56069.5434 XXYY= -10542.0041 XXZZ= -12151.1846 YYZZ= -37564.7778 XXYZ= -8176.5941 YYXZ= 859.0754 ZZXY= -344.0772 N-N= 2.857399455979D+03 E-N=-9.820912950187D+03 KE= 1.741404689637D+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 -0.000203865 0.000465982 0.000584089 2 9 -0.000995734 -0.000417073 -0.000335694 3 9 -0.000822557 0.000206254 0.000314691 4 8 0.000405501 -0.000298861 -0.002892919 5 1 -0.000715217 0.000792301 0.002471479 6 7 -0.000189896 -0.000407036 -0.000575523 7 7 0.000331865 0.000633177 -0.000214883 8 7 -0.000114158 0.000081231 -0.001251362 9 7 0.000020656 0.000504957 0.000068413 10 7 -0.003396692 0.005358176 0.012546919 11 6 -0.000757250 -0.001843966 -0.000856931 12 6 0.000236088 0.001346737 0.002413667 13 6 0.000622491 0.000577120 0.000628571 14 6 0.000816339 -0.000790114 0.000512734 15 6 -0.000682916 0.000334043 -0.000583519 16 6 0.000151071 0.000049353 0.000094374 17 6 0.001361338 0.000748135 0.000503076 18 6 -0.001008164 -0.000805686 0.000412320 19 6 0.000319192 0.001677925 -0.000283924 20 6 0.000786073 -0.001700293 -0.000120811 21 6 0.000660680 0.000159778 0.000099421 22 6 0.000320864 0.000123880 -0.001003961 23 6 -0.000421814 -0.000569645 0.000617022 24 6 -0.000052401 -0.000508107 -0.000267529 25 6 -0.000065969 0.000151632 0.000207355 26 6 -0.000241739 -0.000750141 0.000031100 27 6 -0.000341556 -0.000373311 0.000512097 28 6 0.000229898 -0.000342732 -0.000835578 29 6 0.000201229 0.000886406 0.000246217 30 6 0.000049090 0.000224999 0.000009168 31 6 0.003419978 -0.005344946 -0.012599781 32 1 -0.000009894 0.000029182 0.000194147 33 1 0.000063746 -0.000321718 0.000199417 34 1 0.000125226 0.000139560 0.000060316 35 1 0.000147223 -0.000070577 -0.000301252 36 1 -0.000050582 -0.000329715 -0.000277620 37 1 0.000196524 0.000134770 -0.000264134 38 1 0.000043569 0.000417722 0.000213863 39 1 0.000143564 -0.000007893 -0.000358240 40 1 0.000026788 -0.000249242 -0.000249734 41 1 -0.000126188 0.000020467 0.000351462 42 1 -0.000126477 -0.000353260 0.000077608 43 1 -0.000355927 0.000420529 -0.000096129 ------------------------------------------------------------------- Cartesian Forces: Max 0.012599781 RMS 0.001873578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014059616 RMS 0.000989239 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 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=-2.75602029D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01304016 RMS(Int)= 0.00004365 Iteration 2 RMS(Cart)= 0.00008177 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00002 0.00000 -0.00008 -0.00008 3.29651 R2 3.24376 -0.00031 0.00000 -0.00102 -0.00102 3.24274 R3 2.53348 0.00113 0.00000 0.00198 0.00198 2.53546 R4 2.56236 -0.00081 0.00000 -0.00151 -0.00151 2.56084 R5 1.85964 -0.00269 0.00000 -0.00532 -0.00532 1.85433 R6 2.61040 -0.00034 0.00000 -0.00069 -0.00069 2.60972 R7 2.55500 0.00082 0.00000 0.00172 0.00172 2.55671 R8 2.48956 0.00179 0.00000 0.00298 0.00298 2.49255 R9 2.56177 0.00030 0.00000 0.00032 0.00032 2.56209 R10 2.49362 -0.00027 0.00000 -0.00044 -0.00044 2.49319 R11 2.53736 -0.00121 0.00000 -0.00226 -0.00226 2.53510 R12 2.74467 0.00012 0.00000 0.00031 0.00031 2.74499 R13 2.45291 0.00048 0.00000 0.00075 0.00075 2.45366 R14 2.60134 0.00078 0.00000 0.00164 0.00164 2.60298 R15 2.17597 0.01406 0.00000 0.01053 0.01053 2.18649 R16 2.04236 -0.00015 0.00000 -0.00042 -0.00042 2.04194 R17 2.04124 -0.00023 0.00000 -0.00064 -0.00064 2.04060 R18 2.86581 -0.00041 0.00000 -0.00134 -0.00134 2.86446 R19 2.05271 -0.00035 0.00000 -0.00099 -0.00099 2.05172 R20 2.06736 -0.00054 0.00000 -0.00156 -0.00156 2.06581 R21 2.93791 0.00047 0.00000 0.00156 0.00156 2.93947 R22 2.78352 -0.00033 0.00000 -0.00137 -0.00137 2.78215 R23 2.80795 -0.00053 0.00000 -0.00173 -0.00173 2.80622 R24 2.78903 -0.00037 0.00000 -0.00110 -0.00110 2.78793 R25 2.97505 -0.00001 0.00000 0.00069 0.00070 2.97575 R26 2.53900 -0.00018 0.00000 -0.00041 -0.00041 2.53859 R27 2.04403 -0.00015 0.00000 -0.00043 -0.00043 2.04360 R28 2.74634 -0.00038 0.00000 -0.00099 -0.00099 2.74535 R29 2.53312 0.00078 0.00000 0.00149 0.00149 2.53461 R30 2.05682 -0.00024 0.00000 -0.00068 -0.00068 2.05614 R31 2.50450 0.00099 0.00000 0.00172 0.00172 2.50622 R32 2.79162 -0.00011 0.00000 -0.00030 -0.00030 2.79131 R33 2.05114 -0.00038 0.00000 -0.00107 -0.00107 2.05007 R34 2.57961 -0.00014 0.00000 -0.00027 -0.00027 2.57934 R35 2.04084 -0.00032 0.00000 -0.00088 -0.00088 2.03996 R36 2.78597 0.00008 0.00000 0.00022 0.00022 2.78619 R37 2.64283 0.00026 0.00000 0.00058 0.00058 2.64341 R38 2.64176 0.00032 0.00000 0.00069 0.00069 2.64245 R39 2.61467 -0.00037 0.00000 -0.00075 -0.00075 2.61391 R40 2.04975 -0.00045 0.00000 -0.00127 -0.00127 2.04848 R41 2.64148 0.00018 0.00000 0.00040 0.00040 2.64188 R42 2.04907 -0.00031 0.00000 -0.00086 -0.00086 2.04821 R43 2.63994 0.00006 0.00000 0.00012 0.00012 2.64005 R44 2.71081 -0.00005 0.00000 -0.00012 -0.00012 2.71069 R45 2.61644 -0.00039 0.00000 -0.00081 -0.00081 2.61563 R46 2.04927 -0.00028 0.00000 -0.00080 -0.00080 2.04847 R47 2.04662 -0.00029 0.00000 -0.00081 -0.00081 2.04582 A1 1.55008 0.00071 0.00000 0.00255 0.00255 1.55264 A2 1.87201 -0.00013 0.00000 -0.00083 -0.00083 1.87118 A3 1.79485 0.00057 0.00000 0.00355 0.00355 1.79839 A4 1.79321 0.00078 0.00000 0.00262 0.00262 1.79583 A5 1.90474 0.00049 0.00000 0.00142 0.00142 1.90616 A6 2.09243 -0.00022 0.00000 -0.00061 -0.00061 2.09182 A7 2.28587 -0.00027 0.00000 -0.00082 -0.00082 2.28506 A8 1.95623 -0.00013 0.00000 -0.00011 -0.00011 1.95612 A9 2.00251 -0.00111 0.00000 -0.00449 -0.00449 1.99802 A10 2.15567 0.00068 0.00000 0.00303 0.00303 2.15870 A11 2.12501 0.00043 0.00000 0.00145 0.00145 2.12646 A12 1.92942 -0.00073 0.00000 -0.00308 -0.00308 1.92634 A13 2.20869 0.00060 0.00000 0.00300 0.00300 2.21169 A14 2.14501 0.00013 0.00000 0.00011 0.00011 2.14511 A15 1.93584 -0.00111 0.00000 -0.00518 -0.00519 1.93065 A16 1.88597 0.00052 0.00000 0.00405 0.00405 1.89001 A17 1.89857 0.00034 0.00000 0.00047 0.00045 1.89903 A18 1.95796 0.00033 0.00000 0.00218 0.00218 1.96015 A19 1.87596 0.00011 0.00000 -0.00148 -0.00149 1.87447 A20 1.90879 -0.00018 0.00000 -0.00007 -0.00007 1.90872 A21 1.96701 0.00004 0.00000 0.00004 0.00003 1.96703 A22 2.01592 -0.00052 0.00000 -0.00513 -0.00513 2.01078 A23 1.99970 0.00004 0.00000 0.00338 0.00338 2.00308 A24 2.13084 0.00041 0.00000 0.00132 0.00132 2.13215 A25 2.10702 0.00002 0.00000 0.00053 0.00053 2.10754 A26 2.04038 -0.00013 0.00000 -0.00115 -0.00115 2.03923 A27 2.14737 0.00029 0.00000 0.00305 0.00305 2.15042 A28 1.93885 -0.00009 0.00000 -0.00045 -0.00045 1.93840 A29 2.08548 -0.00001 0.00000 -0.00126 -0.00126 2.08421 A30 2.10068 0.00013 0.00000 0.00066 0.00066 2.10135 A31 2.10407 0.00020 0.00000 0.00016 0.00016 2.10422 A32 2.08038 -0.00022 0.00000 -0.00081 -0.00081 2.07956 A33 2.09866 0.00002 0.00000 0.00066 0.00066 2.09933 A34 2.11241 -0.00016 0.00000 -0.00038 -0.00038 2.11203 A35 2.07412 -0.00010 0.00000 -0.00013 -0.00013 2.07399 A36 2.08031 0.00027 0.00000 0.00076 0.00076 2.08108 A37 2.01144 -0.00002 0.00000 0.00025 0.00024 2.01168 A38 2.06945 0.00003 0.00000 0.00062 0.00061 2.07006 A39 2.18061 0.00001 0.00000 0.00055 0.00054 2.18115 A40 2.16712 -0.00073 0.00000 -0.00263 -0.00262 2.16450 A41 2.05992 0.00029 0.00000 0.00154 0.00153 2.06145 A42 2.13004 -0.00066 0.00000 -0.00223 -0.00224 2.12780 A43 2.08042 0.00039 0.00000 0.00179 0.00178 2.08220 A44 2.18773 -0.00032 0.00000 -0.00031 -0.00031 2.18743 A45 2.03218 0.00009 0.00000 -0.00146 -0.00146 2.03073 A46 2.15947 -0.00061 0.00000 -0.00289 -0.00289 2.15658 A47 1.93429 0.00030 0.00000 0.00145 0.00145 1.93574 A48 1.93249 0.00024 0.00000 0.00173 0.00173 1.93422 A49 1.99077 -0.00050 0.00000 -0.00187 -0.00187 1.98890 A50 2.19675 -0.00004 0.00000 -0.00020 -0.00020 2.19656 A51 2.09545 0.00054 0.00000 0.00209 0.00209 2.09754 A52 1.93653 -0.00043 0.00000 -0.00208 -0.00208 1.93445 A53 2.10270 0.00005 0.00000 0.00001 0.00001 2.10271 A54 2.24394 0.00038 0.00000 0.00208 0.00208 2.24602 A55 1.99105 0.00036 0.00000 0.00157 0.00157 1.99262 A56 2.07586 0.00018 0.00000 0.00066 0.00066 2.07652 A57 2.21627 -0.00054 0.00000 -0.00223 -0.00223 2.21404 A58 2.12376 -0.00042 0.00000 -0.00174 -0.00174 2.12202 A59 2.08711 0.00016 0.00000 0.00060 0.00060 2.08771 A60 2.07232 0.00026 0.00000 0.00114 0.00114 2.07346 A61 2.11004 -0.00019 0.00000 -0.00075 -0.00075 2.10929 A62 2.09871 0.00024 0.00000 0.00126 0.00126 2.09997 A63 2.07444 -0.00005 0.00000 -0.00051 -0.00051 2.07393 A64 2.09282 -0.00027 0.00000 -0.00112 -0.00112 2.09169 A65 2.10135 -0.00011 0.00000 -0.00094 -0.00094 2.10041 A66 2.08901 0.00037 0.00000 0.00206 0.00206 2.09108 A67 2.08855 0.00062 0.00000 0.00254 0.00254 2.09109 A68 2.09586 -0.00026 0.00000 -0.00107 -0.00107 2.09479 A69 2.09878 -0.00036 0.00000 -0.00147 -0.00147 2.09731 A70 2.09457 -0.00043 0.00000 -0.00187 -0.00187 2.09270 A71 2.08818 0.00043 0.00000 0.00228 0.00228 2.09046 A72 2.10043 -0.00000 0.00000 -0.00040 -0.00040 2.10003 A73 2.10808 -0.00000 0.00000 0.00006 0.00006 2.10814 A74 2.07216 0.00025 0.00000 0.00149 0.00149 2.07365 A75 2.10294 -0.00024 0.00000 -0.00155 -0.00155 2.10139 A76 3.14071 0.00001 0.00000 0.00039 0.00039 3.14110 A77 3.14207 -0.00000 0.00000 -0.00019 -0.00019 3.14187 D1 0.01317 -0.00007 0.00000 -0.00374 -0.00374 0.00943 D2 3.13232 -0.00004 0.00000 -0.00215 -0.00215 3.13017 D3 -0.01219 0.00006 0.00000 0.00321 0.00321 -0.00898 D4 3.13437 0.00003 0.00000 0.00169 0.00169 3.13607 D5 -0.79884 0.00003 0.00000 0.00354 0.00354 -0.79530 D6 1.76476 0.00009 0.00000 -0.00162 -0.00160 1.76316 D7 2.98584 -0.00011 0.00000 -0.00184 -0.00185 2.98398 D8 -0.00885 -0.00000 0.00000 -0.00028 -0.00028 -0.00913 D9 3.13327 0.00002 0.00000 0.00074 0.00074 3.13401 D10 0.00998 -0.00003 0.00000 -0.00132 -0.00132 0.00866 D11 -3.11978 -0.00009 0.00000 -0.00344 -0.00345 -3.12323 D12 0.00248 -0.00005 0.00000 -0.00243 -0.00243 0.00004 D13 3.12806 -0.00007 0.00000 -0.00317 -0.00318 3.12488 D14 0.00405 0.00004 0.00000 0.00169 0.00169 0.00574 D15 -3.13805 0.00002 0.00000 0.00069 0.00069 -3.13737 D16 -0.00826 0.00006 0.00000 0.00248 0.00248 -0.00579 D17 3.12201 0.00012 0.00000 0.00453 0.00453 3.12654 D18 -3.13148 0.00008 0.00000 0.00333 0.00333 -3.12815 D19 -0.00120 0.00013 0.00000 0.00538 0.00538 0.00418 D20 -0.90290 0.00022 0.00000 0.01196 0.01196 -0.89094 D21 -3.05575 0.00017 0.00000 0.00985 0.00985 -3.04590 D22 1.15683 -0.00009 0.00000 0.00739 0.00739 1.16422 D23 2.21866 0.00021 0.00000 0.01105 0.01105 2.22971 D24 0.06581 0.00016 0.00000 0.00894 0.00894 0.07476 D25 -2.00479 -0.00010 0.00000 0.00648 0.00648 -1.99832 D26 -0.01030 0.00007 0.00000 0.00319 0.00318 -0.00712 D27 -3.13088 0.00004 0.00000 0.00173 0.00173 -3.12916 D28 0.00055 -0.00002 0.00000 -0.00061 -0.00061 -0.00006 D29 -3.13920 -0.00002 0.00000 -0.00103 -0.00103 -3.14024 D30 1.14356 -0.00030 0.00000 -0.01698 -0.01698 1.12658 D31 -1.37682 0.00000 0.00000 -0.00897 -0.00897 -1.38579 D32 -2.68525 -0.00014 0.00000 -0.01008 -0.01007 -2.69532 D33 -3.02876 -0.00019 0.00000 -0.01394 -0.01395 -3.04270 D34 0.73405 0.00011 0.00000 -0.00594 -0.00594 0.72811 D35 -0.57438 -0.00003 0.00000 -0.00704 -0.00704 -0.58142 D36 -0.92986 -0.00014 0.00000 -0.01369 -0.01370 -0.94356 D37 2.83294 0.00016 0.00000 -0.00568 -0.00569 2.82726 D38 1.52451 0.00002 0.00000 -0.00679 -0.00679 1.51773 D39 -0.05522 0.00024 0.00000 0.00736 0.00736 -0.04786 D40 -2.57233 0.00016 0.00000 0.00500 0.00500 -2.56733 D41 2.44923 0.00013 0.00000 0.00091 0.00091 2.45014 D42 -0.06788 0.00004 0.00000 -0.00145 -0.00145 -0.06933 D43 0.09698 0.00011 0.00000 0.00414 0.00414 0.10112 D44 2.65980 0.00021 0.00000 0.00458 0.00458 2.66438 D45 -2.34551 -0.00006 0.00000 -0.00165 -0.00166 -2.34716 D46 0.21731 0.00005 0.00000 -0.00121 -0.00122 0.21610 D47 -2.88317 -0.00020 0.00000 -0.00206 -0.00206 -2.88523 D48 0.27179 -0.00021 0.00000 -0.00279 -0.00279 0.26901 D49 -0.29469 0.00002 0.00000 0.00129 0.00129 -0.29340 D50 2.86028 0.00001 0.00000 0.00056 0.00056 2.86084 D51 2.27417 0.00010 0.00000 -0.00015 -0.00015 2.27402 D52 -0.85405 0.00009 0.00000 -0.00088 -0.00088 -0.85493 D53 0.09797 -0.00002 0.00000 -0.00444 -0.00444 0.09354 D54 3.07180 0.00008 0.00000 0.00250 0.00250 3.07430 D55 -2.45067 -0.00008 0.00000 -0.00636 -0.00637 -2.45703 D56 0.52316 0.00001 0.00000 0.00057 0.00057 0.52373 D57 1.26934 -0.00011 0.00000 -0.00418 -0.00419 1.26516 D58 -2.04002 -0.00002 0.00000 0.00275 0.00275 -2.03726 D59 -0.19198 -0.00014 0.00000 -0.00197 -0.00197 -0.19395 D60 -2.55111 -0.00021 0.00000 -0.00334 -0.00334 -2.55445 D61 2.32350 -0.00013 0.00000 -0.00399 -0.00399 2.31951 D62 -0.03563 -0.00020 0.00000 -0.00536 -0.00536 -0.04100 D63 3.13934 -0.00010 0.00000 -0.00313 -0.00313 3.13621 D64 -0.19774 -0.00008 0.00000 -0.00166 -0.00166 -0.19939 D65 -0.01577 -0.00009 0.00000 -0.00240 -0.00240 -0.01817 D66 2.93034 -0.00007 0.00000 -0.00093 -0.00093 2.92941 D67 -2.82721 0.00003 0.00000 0.00198 0.00198 -2.82522 D68 0.52547 -0.00010 0.00000 -0.00486 -0.00486 0.52061 D69 0.50555 0.00002 0.00000 0.00057 0.00057 0.50613 D70 -2.42496 -0.00011 0.00000 -0.00627 -0.00627 -2.43123 D71 -0.28080 0.00007 0.00000 0.00132 0.00131 -0.27949 D72 2.63440 0.00022 0.00000 0.00866 0.00866 2.64306 D73 2.72176 0.00016 0.00000 0.00588 0.00588 2.72763 D74 -0.24506 -0.00004 0.00000 -0.00174 -0.00173 -0.24679 D75 -0.13723 0.00008 0.00000 0.00023 0.00023 -0.13700 D76 2.98069 0.00010 0.00000 0.00186 0.00186 2.98255 D77 1.19572 -0.00009 0.00000 -0.00060 -0.00060 1.19512 D78 -1.96954 -0.00007 0.00000 0.00103 0.00103 -1.96852 D79 -2.72765 0.00001 0.00000 0.00067 0.00067 -2.72698 D80 0.39027 0.00003 0.00000 0.00229 0.00229 0.39256 D81 0.00939 -0.00004 0.00000 -0.00222 -0.00222 0.00717 D82 -3.13421 -0.00004 0.00000 -0.00176 -0.00176 -3.13597 D83 -3.13768 -0.00001 0.00000 -0.00056 -0.00056 -3.13823 D84 0.00190 -0.00001 0.00000 -0.00009 -0.00009 0.00181 D85 -3.09607 -0.00000 0.00000 -0.00009 -0.00009 -3.09617 D86 0.04569 -0.00000 0.00000 -0.00016 -0.00016 0.04553 D87 0.04762 -0.00001 0.00000 -0.00058 -0.00058 0.04704 D88 -3.09380 -0.00001 0.00000 -0.00065 -0.00065 -3.09445 D89 -3.13964 0.00000 0.00000 0.00018 0.00018 -3.13946 D90 0.00532 -0.00000 0.00000 -0.00012 -0.00012 0.00520 D91 0.00178 0.00001 0.00000 0.00024 0.00024 0.00203 D92 -3.13644 -0.00000 0.00000 -0.00005 -0.00005 -3.13650 D93 3.14007 0.00000 0.00000 0.00004 0.00004 3.14011 D94 -0.00081 -0.00001 0.00000 -0.00028 -0.00028 -0.00109 D95 -0.00136 -0.00000 0.00000 -0.00002 -0.00002 -0.00138 D96 3.14094 -0.00001 0.00000 -0.00034 -0.00034 3.14060 D97 -0.00109 -0.00000 0.00000 -0.00022 -0.00022 -0.00131 D98 -3.14108 -0.00000 0.00000 -0.00021 -0.00021 -3.14129 D99 3.13719 0.00000 0.00000 0.00007 0.00007 3.13726 D100 -0.00280 0.00000 0.00000 0.00008 0.00008 -0.00272 D101 -0.00006 -0.00000 0.00000 -0.00002 -0.00002 -0.00008 D102 -3.14062 -0.00000 0.00000 -0.00002 -0.00002 -3.14063 D103 3.13994 -0.00000 0.00000 -0.00003 -0.00003 3.13991 D104 -0.00062 -0.00000 0.00000 -0.00003 -0.00003 -0.00064 D105 0.00048 0.00001 0.00000 0.00024 0.00024 0.00071 D106 3.14145 0.00000 0.00000 0.00020 0.00020 -3.14154 D107 3.14103 0.00001 0.00000 0.00024 0.00024 3.14127 D108 -0.00118 0.00000 0.00000 0.00020 0.00020 -0.00098 D109 0.00025 -0.00000 0.00000 -0.00022 -0.00022 0.00003 D110 3.14112 0.00000 0.00000 0.00011 0.00011 3.14123 D111 -3.14072 -0.00000 0.00000 -0.00018 -0.00018 -3.14090 D112 0.00015 0.00000 0.00000 0.00015 0.00015 0.00029 Item Value Threshold Converged? Maximum Force 0.014060 0.000002 NO RMS Force 0.000989 0.000001 NO Maximum Displacement 0.059989 0.000006 NO RMS Displacement 0.013035 0.000004 NO Predicted change in Energy=-1.381733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.654666 5.314470 7.273933 2 9 0 -1.140279 7.912723 3.737013 3 9 0 3.807636 9.730880 3.875422 4 8 0 3.133044 5.702593 4.872065 5 1 0 3.404536 5.442008 3.965824 6 7 0 5.371367 7.324826 0.988197 7 7 0 4.563715 5.951240 2.572909 8 7 0 5.020262 7.098803 3.132247 9 7 0 1.997188 7.557524 8.465431 10 7 0 -0.377224 9.331705 15.475886 11 6 0 4.793123 6.138795 1.287277 12 6 0 5.492493 7.902700 2.167667 13 6 0 4.922867 7.291672 4.568671 14 6 0 3.511424 7.018859 5.049381 15 6 0 2.368530 8.063006 4.897297 16 6 0 1.029896 7.541772 4.521051 17 6 0 0.070316 8.374729 4.085143 18 6 0 0.261137 9.808728 4.218523 19 6 0 1.536992 10.221464 4.190069 20 6 0 2.580065 9.419732 4.357773 21 6 0 3.000101 7.647383 6.278617 22 6 0 2.248819 6.953105 7.344157 23 6 0 1.027806 5.506980 8.859679 24 6 0 1.303355 6.753516 9.342640 25 6 0 0.935840 7.290481 10.665674 26 6 0 0.278859 6.504805 11.618472 27 6 0 -0.061125 7.024829 12.854309 28 6 0 0.254619 8.351611 13.161593 29 6 0 0.912143 9.145367 12.218524 30 6 0 1.247388 8.615874 10.984396 31 6 0 -0.095119 8.894434 14.442467 32 1 0 4.535075 5.394469 0.547702 33 1 0 5.898670 8.883041 2.367672 34 1 0 0.831990 6.482629 4.613402 35 1 0 -0.585793 10.421031 4.521306 36 1 0 3.596156 8.454865 6.690428 37 1 0 0.500262 4.697934 9.341824 38 1 0 0.029755 5.472853 11.399162 39 1 0 -0.569851 6.408559 13.586546 40 1 0 1.156731 10.174041 12.457423 41 1 0 1.756674 9.223814 10.247472 42 1 0 5.249082 8.301105 4.799811 43 1 0 5.581808 6.575045 5.065943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.203118 0.000000 3 F 5.974096 5.273207 0.000000 4 O 2.846965 4.943106 4.204220 0.000000 5 H 3.744582 5.178043 4.308721 0.981267 0.000000 6 N 7.574027 7.092471 4.070678 4.767197 4.034811 7 N 5.564860 6.143134 4.068645 2.719332 1.882346 8 N 5.627135 6.243434 2.991756 2.921979 2.459754 9 N 2.562865 5.685755 5.391603 4.200383 5.167446 10 N 9.356216 11.848920 12.338685 11.744507 12.724503 11 C 6.809513 6.659826 4.535720 3.974524 3.096498 12 C 6.892155 6.815908 3.016192 4.209660 3.694312 13 C 4.680695 6.151349 2.770210 2.412610 2.467795 14 C 3.361715 4.915246 2.970012 1.381003 1.916241 15 C 3.703032 3.698728 2.428385 2.481263 2.968262 16 C 3.595771 2.337088 3.595118 2.815851 3.218105 17 C 4.695075 1.341709 3.981292 4.140031 4.442084 18 C 5.610330 2.406377 3.563907 5.053247 5.386377 19 C 5.796779 3.564172 2.344248 4.840732 5.136263 20 C 5.119914 4.061697 1.355140 3.793072 4.081135 21 C 2.871120 4.865481 3.281527 2.403803 3.221220 22 C 1.744440 5.041661 4.709360 2.908070 3.877142 23 C 1.715984 6.060520 7.100112 4.513463 5.440853 24 C 2.544370 6.224000 6.710185 4.943504 5.919895 25 C 3.990644 7.259739 7.765969 6.396483 7.375588 26 C 4.710070 8.131026 9.100255 7.369119 8.334411 27 C 6.083573 9.223775 10.144478 8.698691 9.670640 28 C 6.771181 9.537352 10.037892 9.166182 10.146424 29 C 6.298896 8.812939 8.850653 8.411632 9.382641 30 C 4.983240 7.662894 7.637776 7.028762 7.999191 31 C 8.201571 10.801058 11.295732 10.592519 11.572677 32 H 7.317468 6.980182 5.514286 4.556397 3.600547 33 H 7.403895 7.236256 2.713773 4.902644 4.540429 34 H 3.019903 2.589029 4.466566 2.443401 2.849604 35 H 6.218808 2.685923 4.493961 6.018009 6.404838 36 H 3.737906 5.608066 3.097934 3.331053 4.066631 37 H 2.447230 6.666345 8.133315 5.283902 6.155471 38 H 4.436546 8.125914 9.434503 7.230918 8.163615 39 H 6.781931 9.980041 11.158232 9.494841 10.454103 40 H 7.122635 9.297062 8.993021 9.024262 9.977575 41 H 4.912770 7.245508 6.713165 6.571788 7.515092 42 H 5.287825 6.488784 2.230811 3.351880 3.503187 43 H 4.678324 6.981539 3.811078 2.606762 2.689712 6 7 8 9 10 6 N 0.000000 7 N 2.247300 0.000000 8 N 2.184333 1.355800 0.000000 9 N 8.206599 6.624879 6.147541 0.000000 10 N 15.715184 14.224178 13.655920 7.611310 0.000000 11 C 1.352955 1.319339 2.092156 7.833003 15.435148 12 C 1.318999 2.198874 1.341517 7.210973 14.615209 13 C 3.608608 2.430805 1.452584 4.880063 12.297156 14 C 4.477300 2.894829 2.440980 3.775245 11.365864 15 C 4.984276 3.831602 3.328178 3.622843 11.002514 16 C 5.601473 4.337387 4.248296 4.061286 11.188935 17 C 6.228524 5.324546 5.199804 4.854646 11.439630 18 C 6.535995 6.008364 5.583275 5.110580 11.285535 19 C 5.774506 5.478236 4.796162 5.058368 11.481532 20 C 4.851190 4.376190 3.583739 4.547573 11.505031 21 C 5.806505 4.365096 3.779105 2.407502 9.941480 22 C 7.091313 5.396970 5.044038 1.298420 8.870110 23 C 9.172313 7.226582 7.160802 2.302143 7.770253 24 C 9.309771 7.556643 7.245937 1.377435 6.862078 25 C 10.645593 8.969275 8.571568 2.457405 5.387845 26 C 11.815618 10.024402 9.739084 3.741997 4.827158 27 C 13.053988 11.324704 10.970162 4.876747 3.506318 28 C 13.244885 11.681195 11.174465 5.071593 2.591479 29 C 12.219628 10.796959 10.179662 4.217141 3.508218 30 C 10.890272 9.426103 8.842643 2.833283 4.829623 31 C 14.606968 13.086387 12.542428 6.472251 1.157042 32 H 2.149349 2.100542 3.133693 8.591281 16.201333 33 H 2.146866 3.227954 2.130653 7.359431 14.540062 34 H 5.870039 4.286229 4.484987 4.165479 11.294821 35 H 7.586639 7.091736 6.662922 5.516121 11.010584 36 H 6.078142 4.915107 4.065420 2.551971 9.681987 37 H 10.020545 7.993787 8.046951 3.344564 7.737476 38 H 11.846976 9.934203 9.792383 4.101637 5.628148 39 H 13.959085 12.159887 11.875108 5.842571 3.485899 40 H 12.546885 11.275779 10.551913 4.846496 3.489079 41 H 10.119602 8.802735 8.111296 2.451539 5.648139 42 H 3.936557 3.309182 2.068493 4.956258 12.111814 43 H 4.151443 2.764212 2.080586 5.036991 12.307565 11 12 13 14 15 11 C 0.000000 12 C 2.091785 0.000000 13 C 3.480446 2.542174 0.000000 14 C 4.070711 3.606949 1.515809 0.000000 15 C 4.755363 4.151592 2.688417 1.555499 0.000000 16 C 5.156308 5.058009 3.901287 2.590474 1.484988 17 C 5.927256 5.770574 4.995404 3.822220 2.457347 18 C 6.526830 5.933468 5.309416 4.363263 2.819466 19 C 5.974677 5.011263 4.493458 3.859206 2.418795 20 C 5.009003 3.947174 3.172039 2.666447 1.475309 21 C 5.514004 4.814262 2.597590 1.472249 1.574697 22 C 6.619847 6.182168 3.868913 2.620019 2.689486 23 C 8.480452 8.393803 6.063775 4.792965 4.902171 24 C 8.800297 8.387475 6.015086 4.835086 4.755043 25 C 10.205848 9.661989 7.284904 6.184672 5.993627 26 C 11.280342 10.883649 8.478541 7.339393 7.208947 27 C 12.575572 12.075498 9.672806 8.583709 8.384216 28 C 12.903253 12.186191 9.836377 8.842567 8.535250 29 C 11.983057 11.115015 8.834158 7.916750 7.542741 30 C 10.618017 9.811435 7.511603 6.549865 6.214129 31 C 14.302009 13.523153 11.191107 10.234989 9.892983 32 H 1.080547 3.135627 4.462954 4.894039 5.543824 33 H 3.149662 1.079838 2.886008 4.045451 4.419654 34 H 5.183812 5.451469 4.170350 2.767126 2.222418 35 H 7.597975 6.987643 6.335650 5.351712 3.798642 36 H 5.999246 4.935215 2.759535 2.182276 2.208153 37 H 9.240154 9.309212 7.004991 5.734009 5.879452 38 H 11.197472 10.998462 8.596875 7.404856 7.379229 39 H 13.420368 13.014426 10.595844 9.482219 9.320640 40 H 12.420898 11.394599 9.204577 8.389210 7.942319 41 H 9.951003 8.999163 6.782826 5.912794 5.508740 42 H 4.149865 2.673230 1.085724 2.173912 2.892019 43 H 3.884669 3.189146 1.093178 2.117483 3.545084 16 17 18 19 20 16 C 0.000000 17 C 1.343364 0.000000 18 C 2.412800 1.452775 0.000000 19 C 2.747261 2.360631 1.341256 0.000000 20 C 2.440578 2.732252 2.355449 1.326235 0.000000 21 C 2.642329 3.731488 4.051830 3.623343 2.647129 22 C 3.130852 4.169900 4.677078 4.597515 3.887475 23 C 4.792085 5.651280 6.374414 6.655140 6.163302 24 C 4.893245 5.638262 6.056164 6.215323 5.795480 25 C 6.150479 6.725186 6.954319 7.133408 6.857609 26 C 7.211986 7.764738 8.104040 8.401049 8.155372 27 C 8.420258 8.873431 9.079138 9.372380 9.214259 28 C 8.712971 9.078351 9.061001 9.253598 9.168196 29 C 7.863618 8.213066 8.053812 8.124317 8.040439 30 C 6.555596 7.003096 6.940651 6.987466 6.806934 31 C 10.076202 10.371674 10.270924 10.465967 10.446702 32 H 5.717053 6.428803 7.157315 6.749460 5.877197 33 H 5.490082 6.097359 6.005358 4.912915 3.906619 34 H 1.081425 2.106953 3.397755 3.828201 3.427490 35 H 3.301603 2.192731 1.088064 2.157721 3.324455 36 H 3.482188 4.384688 4.366419 3.689556 2.721156 37 H 5.622079 6.429337 7.240553 7.623960 7.173682 38 H 7.251836 7.868762 8.391361 8.763110 8.465406 39 H 9.275051 9.723801 10.000578 10.357163 10.205851 40 H 8.362471 8.632085 8.295482 8.276230 8.258280 41 H 6.012435 6.445080 6.239150 6.142939 5.950203 42 H 4.296025 5.228364 5.243131 4.223645 2.927520 43 H 4.685229 5.880253 6.283659 5.515801 4.195736 21 22 23 24 25 21 C 0.000000 22 C 1.477099 0.000000 23 C 3.890135 2.424655 0.000000 24 C 3.614717 2.219836 1.364928 0.000000 25 C 4.861566 3.587507 2.539873 1.474388 0.000000 26 C 6.101204 4.727735 3.027790 2.508159 1.398834 27 C 7.280000 5.975178 4.409842 3.777199 2.419635 28 C 7.443720 6.306759 5.214998 4.270616 2.796367 29 C 6.471941 5.509281 4.953088 3.760946 2.419196 30 C 5.114131 4.125410 3.771983 2.483319 1.398324 31 C 8.819522 7.723263 6.625958 5.705041 4.230804 32 H 6.346271 7.338128 9.022336 9.467944 10.905169 33 H 5.022354 6.466179 8.790293 8.619859 9.799120 34 H 2.971582 3.112198 4.361318 4.760384 6.106832 35 H 4.862088 5.294339 6.750784 6.345457 7.061797 36 H 1.084849 2.120840 4.471252 3.896890 4.922972 37 H 4.932715 3.483377 1.079501 2.206893 2.943401 38 H 6.306466 4.853705 2.728781 2.737049 2.159344 39 H 8.227094 6.870870 5.070368 4.651735 3.402409 40 H 6.925291 6.141056 5.894221 4.628538 3.402068 41 H 4.447815 3.718544 4.033866 2.669568 2.141597 42 H 2.769862 4.158411 6.489131 6.212977 7.350766 43 H 3.047244 4.054874 6.022634 6.052036 7.311214 26 27 28 29 30 26 C 0.000000 27 C 1.383223 0.000000 28 C 2.406762 1.398024 0.000000 29 C 2.780950 2.418296 1.397055 0.000000 30 C 2.407636 2.782122 2.407407 1.384133 0.000000 31 C 3.718217 2.453329 1.434437 2.454274 3.719969 32 H 11.912605 13.237662 13.644678 12.782917 11.406618 33 H 11.082219 12.204165 12.192065 11.044164 9.795598 34 H 7.026908 8.306875 8.769151 8.058194 6.731482 35 H 8.151946 9.013790 8.924313 7.944703 6.956342 36 H 6.252424 7.308497 7.283715 6.183896 4.897019 37 H 2.914949 4.250546 5.291534 5.312694 4.313524 38 H 1.084008 2.129399 3.382894 3.864883 3.396062 39 H 2.145434 1.083864 2.153088 3.399692 3.865977 40 H 3.864944 3.399739 2.151955 1.084004 2.146138 41 H 3.384759 3.864651 3.392493 2.145794 1.082599 42 H 8.626931 9.731501 9.739949 8.634763 7.373041 43 H 8.429818 9.628273 9.852648 8.920300 7.614477 31 32 33 34 35 31 C 0.000000 32 H 15.058318 0.000000 33 H 13.480590 4.164351 0.000000 34 H 10.163013 5.605966 6.039580 0.000000 35 H 10.049910 8.202386 7.003699 4.186837 0.000000 36 H 8.597257 6.926809 4.916414 3.980498 5.104860 37 H 6.631866 9.700590 9.762004 5.064894 7.561134 38 H 4.580885 11.749819 11.297847 6.907226 8.495192 39 H 2.671618 14.039235 13.184383 9.082288 9.913565 40 H 2.672999 13.270228 11.223000 8.675289 8.128920 41 H 4.597348 10.792078 8.908620 6.333394 6.301545 42 H 11.040531 5.199882 2.583779 4.780408 6.214291 43 H 11.203850 4.785804 3.564816 4.772222 7.288864 36 37 38 39 40 36 H 0.000000 37 H 5.543373 0.000000 38 H 6.616932 2.248226 0.000000 39 H 8.312607 4.699899 2.453512 0.000000 40 H 6.493426 6.334481 4.948854 4.293583 0.000000 41 H 4.077688 4.783551 4.286998 4.948515 2.479263 42 H 2.515997 7.494265 8.876475 10.707400 8.882243 43 H 3.180485 6.901363 8.494103 10.510533 9.336383 41 42 43 41 H 0.000000 42 H 6.536461 0.000000 43 H 6.963898 1.777868 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174566 0.0636623 0.0614813 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.7674243365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000165 0.003684 -0.002080 Rot= 1.000000 -0.000085 0.000034 0.000021 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1042 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1189 247. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10834037 A.U. after 11 cycles NFock= 11 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 0.000240690 -0.000240458 -0.000063844 2 9 -0.000367548 -0.000200549 -0.000029736 3 9 -0.000061058 -0.000376917 -0.000025717 4 8 -0.000342722 0.000517042 0.001314263 5 1 0.000203657 -0.000331162 -0.000298903 6 7 0.000165292 0.000044960 -0.000871230 7 7 0.000110043 0.000364917 -0.000161427 8 7 0.000071626 -0.000274575 -0.000547695 9 7 -0.000004310 0.000025079 0.000340591 10 7 -0.000018078 0.000021647 0.000075304 11 6 0.000512606 0.000881981 0.000356388 12 6 -0.000585415 -0.000589159 0.000187215 13 6 0.000010444 -0.000181116 0.000373524 14 6 -0.000316805 -0.000884543 0.000048204 15 6 -0.000264103 0.001092823 -0.000443506 16 6 0.000014406 -0.000218474 0.000043114 17 6 0.000443306 0.000586886 0.000189426 18 6 -0.000383715 -0.000831814 -0.000171640 19 6 0.000125108 0.001332195 -0.000104984 20 6 0.000341632 -0.000970437 0.000343021 21 6 0.000201355 -0.000374156 0.000130833 22 6 -0.000333971 -0.000130368 -0.000098277 23 6 -0.000054402 0.000184431 -0.000151239 24 6 0.000171620 0.000157629 -0.000089083 25 6 0.000052333 0.000160723 0.000012786 26 6 0.000025372 -0.000040742 -0.000113170 27 6 -0.000051221 0.000053314 0.000173309 28 6 -0.000019679 -0.000048431 0.000028305 29 6 -0.000026151 0.000157528 0.000167970 30 6 -0.000017738 -0.000241374 -0.000125948 31 6 0.000034694 -0.000034400 -0.000141470 32 1 0.000019659 0.000079721 0.000050485 33 1 0.000050640 -0.000012778 -0.000027755 34 1 0.000014566 0.000055424 -0.000041784 35 1 0.000022996 0.000023143 -0.000026957 36 1 0.000012250 0.000057698 -0.000082794 37 1 0.000011878 -0.000013573 -0.000100052 38 1 0.000000994 0.000022782 0.000010327 39 1 0.000009658 0.000021467 -0.000005911 40 1 -0.000008662 -0.000037100 -0.000004893 41 1 0.000010549 0.000008770 -0.000019160 42 1 -0.000141363 0.000099445 -0.000187275 43 1 0.000119567 0.000082522 0.000089388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332195 RMS 0.000329092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997575 RMS 0.000323398 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.57D-05 DEPred=-1.38D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 5.0454D-01 1.5612D-01 Trust test= 6.92D-01 RLast= 5.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00612 0.01008 0.01066 0.01106 0.01216 Eigenvalues --- 0.01434 0.01586 0.01632 0.01632 0.01641 Eigenvalues --- 0.01718 0.01803 0.01807 0.01921 0.01939 Eigenvalues --- 0.02029 0.02115 0.02123 0.02125 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02240 0.02275 0.02397 0.02485 Eigenvalues --- 0.02510 0.02529 0.02558 0.02584 0.02686 Eigenvalues --- 0.02757 0.02853 0.04531 0.04582 0.04911 Eigenvalues --- 0.05721 0.09106 0.09230 0.11210 0.12635 Eigenvalues --- 0.14972 0.15718 0.15879 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.17398 0.19840 0.20481 0.21778 Eigenvalues --- 0.22063 0.22546 0.22673 0.22967 0.23323 Eigenvalues --- 0.23534 0.23859 0.23964 0.24326 0.24342 Eigenvalues --- 0.24572 0.24798 0.24937 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.28988 0.30322 0.30422 Eigenvalues --- 0.31284 0.32490 0.33269 0.33912 0.34438 Eigenvalues --- 0.34874 0.34998 0.35225 0.35262 0.35364 Eigenvalues --- 0.35432 0.35457 0.35476 0.35640 0.35787 Eigenvalues --- 0.35888 0.35972 0.35988 0.36514 0.38006 Eigenvalues --- 0.40347 0.42120 0.42725 0.45986 0.46002 Eigenvalues --- 0.47042 0.47602 0.47976 0.48442 0.48748 Eigenvalues --- 0.49821 0.50679 0.51779 0.52544 0.53705 Eigenvalues --- 0.55261 0.55345 0.56752 0.58883 0.59629 Eigenvalues --- 0.61867 0.64820 1.19946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.66664467D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.02911 1.02911 Iteration 1 RMS(Cart)= 0.03083605 RMS(Int)= 0.00025750 Iteration 2 RMS(Cart)= 0.00053142 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29651 -0.00005 0.00009 -0.00023 -0.00015 3.29637 R2 3.24274 -0.00003 0.00105 -0.00166 -0.00061 3.24213 R3 2.53546 0.00041 -0.00204 0.00365 0.00161 2.53708 R4 2.56084 -0.00013 0.00156 -0.00256 -0.00100 2.55984 R5 1.85433 0.00042 0.00547 -0.00769 -0.00222 1.85210 R6 2.60972 -0.00027 0.00071 -0.00150 -0.00079 2.60893 R7 2.55671 -0.00048 -0.00177 0.00202 0.00025 2.55697 R8 2.49255 -0.00005 -0.00307 0.00461 0.00154 2.49408 R9 2.56209 -0.00063 -0.00033 -0.00039 -0.00072 2.56137 R10 2.49319 0.00028 0.00045 -0.00033 0.00011 2.49330 R11 2.53510 0.00006 0.00233 -0.00347 -0.00114 2.53396 R12 2.74499 0.00096 -0.00032 0.00243 0.00211 2.74709 R13 2.45366 0.00016 -0.00077 0.00136 0.00059 2.45425 R14 2.60298 -0.00030 -0.00169 0.00210 0.00041 2.60339 R15 2.18649 0.00008 -0.01083 0.01654 0.00571 2.19220 R16 2.04194 -0.00009 0.00044 -0.00087 -0.00043 2.04151 R17 2.04060 0.00000 0.00066 -0.00100 -0.00034 2.04026 R18 2.86446 0.00063 0.00138 -0.00053 0.00086 2.86532 R19 2.05172 0.00001 0.00102 -0.00152 -0.00051 2.05121 R20 2.06581 0.00006 0.00160 -0.00231 -0.00071 2.06510 R21 2.93947 -0.00011 -0.00160 0.00312 0.00153 2.94099 R22 2.78215 -0.00021 0.00141 -0.00259 -0.00118 2.78097 R23 2.80622 -0.00013 0.00178 -0.00316 -0.00137 2.80485 R24 2.78793 -0.00062 0.00113 -0.00313 -0.00200 2.78593 R25 2.97575 0.00051 -0.00072 0.00154 0.00081 2.97656 R26 2.53859 0.00002 0.00042 -0.00065 -0.00023 2.53836 R27 2.04360 -0.00006 0.00044 -0.00080 -0.00036 2.04324 R28 2.74535 -0.00023 0.00102 -0.00192 -0.00090 2.74444 R29 2.53461 0.00057 -0.00153 0.00316 0.00163 2.53624 R30 2.05614 -0.00001 0.00070 -0.00110 -0.00039 2.05575 R31 2.50622 0.00069 -0.00177 0.00359 0.00182 2.50804 R32 2.79131 -0.00010 0.00031 -0.00070 -0.00038 2.79093 R33 2.05007 0.00002 0.00110 -0.00164 -0.00054 2.04953 R34 2.57934 0.00012 0.00028 -0.00027 0.00001 2.57935 R35 2.03996 -0.00004 0.00090 -0.00146 -0.00056 2.03940 R36 2.78619 0.00007 -0.00023 0.00050 0.00027 2.78646 R37 2.64341 0.00003 -0.00060 0.00096 0.00037 2.64378 R38 2.64245 -0.00013 -0.00071 0.00086 0.00015 2.64260 R39 2.61391 0.00015 0.00077 -0.00093 -0.00016 2.61375 R40 2.04848 -0.00002 0.00131 -0.00204 -0.00073 2.04774 R41 2.64188 -0.00005 -0.00041 0.00055 0.00014 2.64202 R42 2.04821 -0.00002 0.00089 -0.00140 -0.00051 2.04770 R43 2.64005 -0.00000 -0.00012 0.00018 0.00006 2.64011 R44 2.71069 -0.00007 0.00012 -0.00031 -0.00019 2.71050 R45 2.61563 0.00018 0.00083 -0.00098 -0.00015 2.61548 R46 2.04847 -0.00004 0.00083 -0.00134 -0.00051 2.04796 R47 2.04582 0.00002 0.00083 -0.00122 -0.00039 2.04543 A1 1.55264 -0.00025 -0.00263 0.00325 0.00062 1.55326 A2 1.87118 0.00034 0.00085 0.00031 0.00116 1.87234 A3 1.79839 -0.00085 -0.00365 0.00279 -0.00085 1.79754 A4 1.79583 -0.00014 -0.00269 0.00356 0.00086 1.79669 A5 1.90616 -0.00035 -0.00146 0.00104 -0.00041 1.90574 A6 2.09182 0.00149 0.00063 0.00365 0.00428 2.09610 A7 2.28506 -0.00114 0.00084 -0.00472 -0.00388 2.28118 A8 1.95612 -0.00013 0.00012 -0.00059 -0.00047 1.95565 A9 1.99802 0.00062 0.00462 -0.00495 -0.00033 1.99769 A10 2.15870 -0.00033 -0.00312 0.00362 0.00050 2.15920 A11 2.12646 -0.00029 -0.00149 0.00132 -0.00017 2.12629 A12 1.92634 0.00072 0.00317 -0.00244 0.00073 1.92707 A13 2.21169 -0.00040 -0.00309 0.00335 0.00026 2.21195 A14 2.14511 -0.00033 -0.00011 -0.00085 -0.00096 2.14415 A15 1.93065 0.00200 0.00534 -0.00081 0.00451 1.93516 A16 1.89001 -0.00113 -0.00417 -0.00199 -0.00615 1.88386 A17 1.89903 -0.00012 -0.00047 0.00560 0.00513 1.90416 A18 1.96015 -0.00070 -0.00225 -0.00221 -0.00446 1.95569 A19 1.87447 -0.00031 0.00153 0.00049 0.00200 1.87647 A20 1.90872 0.00028 0.00007 -0.00078 -0.00069 1.90803 A21 1.96703 0.00100 -0.00003 0.00489 0.00488 1.97191 A22 2.01078 0.00010 0.00528 -0.00495 0.00033 2.01111 A23 2.00308 -0.00047 -0.00348 0.00160 -0.00188 2.00120 A24 2.13215 -0.00090 -0.00136 -0.00139 -0.00275 2.12940 A25 2.10754 -0.00051 -0.00054 -0.00321 -0.00375 2.10379 A26 2.03923 0.00022 0.00119 -0.00022 0.00097 2.04020 A27 2.15042 -0.00032 -0.00314 0.00088 -0.00226 2.14816 A28 1.93840 0.00010 0.00046 -0.00011 0.00035 1.93875 A29 2.08421 -0.00003 0.00130 -0.00217 -0.00087 2.08334 A30 2.10135 0.00005 -0.00068 0.00273 0.00205 2.10340 A31 2.10422 -0.00012 -0.00016 -0.00052 -0.00068 2.10354 A32 2.07956 0.00007 0.00084 -0.00085 -0.00002 2.07955 A33 2.09933 0.00005 -0.00068 0.00139 0.00070 2.10003 A34 2.11203 -0.00019 0.00040 -0.00114 -0.00074 2.11129 A35 2.07399 -0.00001 0.00013 -0.00019 -0.00005 2.07394 A36 2.08108 0.00020 -0.00079 0.00180 0.00101 2.08209 A37 2.01168 0.00020 -0.00025 0.00138 0.00114 2.01282 A38 2.07006 -0.00007 -0.00063 0.00062 -0.00000 2.07006 A39 2.18115 -0.00013 -0.00056 0.00020 -0.00035 2.18080 A40 2.16450 -0.00078 0.00270 -0.00616 -0.00347 2.16103 A41 2.06145 -0.00064 -0.00158 0.00018 -0.00139 2.06006 A42 2.12780 0.00016 0.00230 -0.00334 -0.00103 2.12677 A43 2.08220 0.00046 -0.00183 0.00401 0.00218 2.08438 A44 2.18743 0.00021 0.00031 -0.00099 -0.00068 2.18675 A45 2.03073 -0.00027 0.00150 -0.00203 -0.00053 2.03019 A46 2.15658 0.00038 0.00298 -0.00416 -0.00119 2.15539 A47 1.93574 -0.00041 -0.00149 0.00110 -0.00039 1.93535 A48 1.93422 0.00009 -0.00178 0.00321 0.00143 1.93565 A49 1.98890 0.00023 0.00192 -0.00221 -0.00028 1.98861 A50 2.19656 -0.00018 0.00020 -0.00090 -0.00070 2.19586 A51 2.09754 -0.00005 -0.00215 0.00309 0.00094 2.09848 A52 1.93445 0.00020 0.00214 -0.00265 -0.00050 1.93395 A53 2.10271 -0.00019 -0.00001 -0.00074 -0.00075 2.10196 A54 2.24602 -0.00001 -0.00214 0.00338 0.00124 2.24727 A55 1.99262 -0.00006 -0.00161 0.00220 0.00059 1.99320 A56 2.07652 -0.00003 -0.00068 0.00098 0.00030 2.07683 A57 2.21404 0.00009 0.00230 -0.00319 -0.00089 2.21315 A58 2.12202 0.00004 0.00179 -0.00258 -0.00079 2.12123 A59 2.08771 -0.00002 -0.00061 0.00090 0.00028 2.08799 A60 2.07346 -0.00003 -0.00118 0.00169 0.00051 2.07397 A61 2.10929 0.00002 0.00077 -0.00111 -0.00033 2.10895 A62 2.09997 -0.00000 -0.00130 0.00197 0.00068 2.10064 A63 2.07393 -0.00002 0.00052 -0.00087 -0.00034 2.07359 A64 2.09169 -0.00002 0.00116 -0.00182 -0.00066 2.09103 A65 2.10041 0.00002 0.00097 -0.00138 -0.00041 2.10000 A66 2.09108 -0.00000 -0.00212 0.00320 0.00108 2.09216 A67 2.09109 0.00001 -0.00262 0.00403 0.00141 2.09250 A68 2.09479 0.00000 0.00110 -0.00167 -0.00057 2.09421 A69 2.09731 -0.00001 0.00152 -0.00236 -0.00084 2.09647 A70 2.09270 -0.00003 0.00193 -0.00303 -0.00110 2.09160 A71 2.09046 0.00001 -0.00235 0.00360 0.00125 2.09172 A72 2.10003 0.00002 0.00042 -0.00057 -0.00015 2.09987 A73 2.10814 0.00004 -0.00007 0.00024 0.00017 2.10831 A74 2.07365 -0.00003 -0.00153 0.00224 0.00070 2.07435 A75 2.10139 -0.00002 0.00160 -0.00247 -0.00087 2.10052 A76 3.14110 -0.00002 -0.00040 -0.00021 -0.00062 3.14048 A77 3.14187 0.00001 0.00020 0.00013 0.00033 3.14220 D1 0.00943 0.00013 0.00385 -0.00051 0.00333 0.01276 D2 3.13017 0.00006 0.00222 -0.00118 0.00104 3.13121 D3 -0.00898 -0.00011 -0.00330 0.00012 -0.00319 -0.01217 D4 3.13607 -0.00004 -0.00174 0.00056 -0.00119 3.13488 D5 -0.79530 0.00005 -0.00364 0.00601 0.00236 -0.79294 D6 1.76316 0.00003 0.00165 0.00343 0.00507 1.76822 D7 2.98398 0.00022 0.00191 0.00287 0.00479 2.98877 D8 -0.00913 0.00002 0.00029 0.00018 0.00046 -0.00866 D9 3.13401 -0.00003 -0.00077 0.00018 -0.00058 3.13343 D10 0.00866 0.00003 0.00136 -0.00103 0.00033 0.00899 D11 -3.12323 -0.00006 0.00355 -0.00713 -0.00358 -3.12681 D12 0.00004 0.00008 0.00250 -0.00133 0.00117 0.00122 D13 3.12488 0.00006 0.00327 -0.00242 0.00086 3.12574 D14 0.00574 -0.00006 -0.00174 0.00072 -0.00102 0.00472 D15 -3.13737 -0.00001 -0.00071 0.00072 0.00001 -3.13736 D16 -0.00579 -0.00007 -0.00255 0.00156 -0.00098 -0.00677 D17 3.12654 0.00002 -0.00466 0.00742 0.00276 3.12930 D18 -3.12815 -0.00009 -0.00342 0.00268 -0.00074 -3.12889 D19 0.00418 0.00000 -0.00554 0.00854 0.00300 0.00718 D20 -0.89094 -0.00040 -0.01231 0.00868 -0.00364 -0.89458 D21 -3.04590 -0.00006 -0.01014 0.01329 0.00314 -3.04276 D22 1.16422 0.00032 -0.00760 0.01219 0.00460 1.16882 D23 2.22971 -0.00040 -0.01137 0.00742 -0.00396 2.22575 D24 0.07476 -0.00006 -0.00920 0.01203 0.00282 0.07757 D25 -1.99832 0.00031 -0.00667 0.01093 0.00428 -1.99404 D26 -0.00712 -0.00010 -0.00328 0.00078 -0.00249 -0.00961 D27 -3.12916 -0.00004 -0.00178 0.00145 -0.00032 -3.12948 D28 -0.00006 0.00001 0.00063 -0.00068 -0.00005 -0.00012 D29 -3.14024 0.00003 0.00106 -0.00014 0.00092 -3.13931 D30 1.12658 0.00088 0.01747 0.02176 0.03924 1.16582 D31 -1.38579 0.00046 0.00923 0.02567 0.03490 -1.35089 D32 -2.69532 0.00077 0.01036 0.02733 0.03769 -2.65763 D33 -3.04270 0.00037 0.01435 0.01713 0.03148 -3.01122 D34 0.72811 -0.00005 0.00611 0.02103 0.02714 0.75526 D35 -0.58142 0.00026 0.00724 0.02270 0.02994 -0.55148 D36 -0.94356 0.00009 0.01409 0.01516 0.02926 -0.91430 D37 2.82726 -0.00034 0.00585 0.01907 0.02492 2.85217 D38 1.51773 -0.00003 0.00699 0.02073 0.02771 1.54544 D39 -0.04786 -0.00031 -0.00757 0.00716 -0.00040 -0.04826 D40 -2.56733 -0.00035 -0.00515 0.00625 0.00111 -2.56622 D41 2.45014 0.00041 -0.00094 0.00642 0.00548 2.45562 D42 -0.06933 0.00037 0.00149 0.00551 0.00699 -0.06233 D43 0.10112 -0.00003 -0.00426 0.00211 -0.00215 0.09897 D44 2.66438 0.00002 -0.00471 0.00347 -0.00124 2.66314 D45 -2.34716 -0.00045 0.00171 -0.00470 -0.00299 -2.35015 D46 0.21610 -0.00039 0.00125 -0.00333 -0.00208 0.21401 D47 -2.88523 0.00006 0.00212 -0.00012 0.00199 -2.88324 D48 0.26901 0.00004 0.00287 -0.00129 0.00157 0.27058 D49 -0.29340 -0.00005 -0.00133 0.00104 -0.00029 -0.29369 D50 2.86084 -0.00007 -0.00058 -0.00013 -0.00071 2.86013 D51 2.27402 0.00017 0.00015 0.00276 0.00291 2.27693 D52 -0.85493 0.00015 0.00090 0.00159 0.00249 -0.85244 D53 0.09354 0.00021 0.00457 -0.00371 0.00086 0.09440 D54 3.07430 0.00013 -0.00258 0.00171 -0.00086 3.07344 D55 -2.45703 0.00012 0.00655 -0.00452 0.00203 -2.45500 D56 0.52373 0.00004 -0.00059 0.00090 0.00031 0.52404 D57 1.26516 -0.00007 0.00431 -0.00441 -0.00010 1.26505 D58 -2.03726 -0.00015 -0.00283 0.00101 -0.00182 -2.03909 D59 -0.19395 0.00014 0.00203 -0.00050 0.00153 -0.19241 D60 -2.55445 0.00007 0.00344 -0.00239 0.00105 -2.55341 D61 2.31951 0.00039 0.00411 0.00024 0.00435 2.32386 D62 -0.04100 0.00032 0.00552 -0.00166 0.00386 -0.03714 D63 3.13621 0.00004 0.00322 -0.00349 -0.00027 3.13594 D64 -0.19939 0.00009 0.00170 -0.00069 0.00102 -0.19838 D65 -0.01817 0.00006 0.00247 -0.00233 0.00014 -0.01802 D66 2.92941 0.00011 0.00096 0.00048 0.00144 2.93085 D67 -2.82522 -0.00002 -0.00204 0.00222 0.00018 -2.82504 D68 0.52061 -0.00001 0.00501 -0.00870 -0.00370 0.51691 D69 0.50613 -0.00005 -0.00059 -0.00041 -0.00100 0.50513 D70 -2.43123 -0.00004 0.00645 -0.01133 -0.00488 -2.43611 D71 -0.27949 0.00001 -0.00135 0.00219 0.00084 -0.27864 D72 2.64306 0.00001 -0.00891 0.01398 0.00507 2.64813 D73 2.72763 -0.00013 -0.00605 0.00393 -0.00211 2.72552 D74 -0.24679 0.00003 0.00178 -0.00208 -0.00030 -0.24709 D75 -0.13700 -0.00001 -0.00024 0.00423 0.00399 -0.13301 D76 2.98255 -0.00007 -0.00191 0.00346 0.00155 2.98410 D77 1.19512 0.00016 0.00062 0.00322 0.00384 1.19896 D78 -1.96852 0.00010 -0.00106 0.00245 0.00140 -1.96712 D79 -2.72698 0.00004 -0.00069 0.00432 0.00363 -2.72335 D80 0.39256 -0.00002 -0.00236 0.00355 0.00119 0.39375 D81 0.00717 0.00009 0.00229 0.00028 0.00256 0.00973 D82 -3.13597 0.00006 0.00181 -0.00031 0.00150 -3.13448 D83 -3.13823 0.00001 0.00057 -0.00023 0.00034 -3.13789 D84 0.00181 -0.00001 0.00009 -0.00081 -0.00072 0.00109 D85 -3.09617 -0.00001 0.00010 -0.00105 -0.00096 -3.09712 D86 0.04553 -0.00001 0.00017 -0.00115 -0.00099 0.04454 D87 0.04704 0.00001 0.00060 -0.00044 0.00015 0.04720 D88 -3.09445 0.00001 0.00066 -0.00054 0.00012 -3.09432 D89 -3.13946 -0.00000 -0.00018 0.00024 0.00006 -3.13941 D90 0.00520 -0.00000 0.00012 -0.00019 -0.00007 0.00513 D91 0.00203 -0.00000 -0.00025 0.00034 0.00009 0.00211 D92 -3.13650 -0.00000 0.00006 -0.00009 -0.00004 -3.13653 D93 3.14011 -0.00000 -0.00004 0.00001 -0.00003 3.14008 D94 -0.00109 0.00000 0.00029 -0.00042 -0.00014 -0.00123 D95 -0.00138 -0.00000 0.00002 -0.00008 -0.00006 -0.00144 D96 3.14060 0.00000 0.00035 -0.00052 -0.00016 3.14044 D97 -0.00131 0.00000 0.00023 -0.00027 -0.00004 -0.00135 D98 -3.14129 0.00000 0.00022 -0.00030 -0.00008 -3.14137 D99 3.13726 0.00000 -0.00008 0.00016 0.00008 3.13734 D100 -0.00272 0.00000 -0.00008 0.00013 0.00005 -0.00267 D101 -0.00008 -0.00000 0.00002 -0.00005 -0.00004 -0.00011 D102 -3.14063 -0.00000 0.00002 -0.00009 -0.00007 -3.14071 D103 3.13991 0.00000 0.00003 -0.00003 -0.00000 3.13991 D104 -0.00064 -0.00000 0.00003 -0.00007 -0.00004 -0.00068 D105 0.00071 -0.00000 -0.00024 0.00031 0.00006 0.00077 D106 -3.14154 0.00000 -0.00021 0.00032 0.00011 -3.14142 D107 3.14127 -0.00000 -0.00024 0.00034 0.00010 3.14137 D108 -0.00098 0.00000 -0.00021 0.00036 0.00015 -0.00083 D109 0.00003 0.00000 0.00022 -0.00024 -0.00002 0.00001 D110 3.14123 0.00000 -0.00011 0.00021 0.00009 3.14132 D111 -3.14090 0.00000 0.00019 -0.00025 -0.00007 -3.14097 D112 0.00029 -0.00000 -0.00015 0.00019 0.00004 0.00033 Item Value Threshold Converged? Maximum Force 0.001998 0.000002 NO RMS Force 0.000323 0.000001 NO Maximum Displacement 0.198003 0.000006 NO RMS Displacement 0.030877 0.000004 NO Predicted change in Energy=-8.421520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.654206 5.301808 7.287866 2 9 0 -1.140558 7.897172 3.745041 3 9 0 3.816967 9.684460 3.857511 4 8 0 3.126573 5.673595 4.887232 5 1 0 3.397966 5.403243 3.985105 6 7 0 5.367677 7.407629 0.993526 7 7 0 4.550168 5.986927 2.530829 8 7 0 5.015332 7.110522 3.129422 9 7 0 2.000143 7.550351 8.467864 10 7 0 -0.379478 9.357923 15.471068 11 6 0 4.781116 6.216034 1.252163 12 6 0 5.492543 7.943464 2.193191 13 6 0 4.922477 7.259590 4.572472 14 6 0 3.510294 6.989274 5.053847 15 6 0 2.370657 8.037527 4.897370 16 6 0 1.029094 7.520740 4.528355 17 6 0 0.073892 8.355861 4.087373 18 6 0 0.272926 9.789498 4.206684 19 6 0 1.551409 10.196437 4.172533 20 6 0 2.589015 9.387321 4.346192 21 6 0 3.003445 7.626145 6.279891 22 6 0 2.250230 6.940043 7.349075 23 6 0 1.023928 5.504019 8.870695 24 6 0 1.303417 6.751816 9.348117 25 6 0 0.935670 7.295246 10.668604 26 6 0 0.274775 6.514466 11.623003 27 6 0 -0.065632 7.039901 12.856338 28 6 0 0.253960 8.367004 13.158551 29 6 0 0.915403 9.156227 12.214374 30 6 0 1.250815 8.620931 10.982888 31 6 0 -0.096230 8.915559 14.436742 32 1 0 4.517192 5.499247 0.488192 33 1 0 5.908121 8.911922 2.427811 34 1 0 0.825746 6.463648 4.629713 35 1 0 -0.570855 10.409750 4.501217 36 1 0 3.603484 8.433210 6.685947 37 1 0 0.493737 4.698408 9.355023 38 1 0 0.022827 5.482837 11.407378 39 1 0 -0.577265 6.427593 13.589475 40 1 0 1.162921 10.184789 12.449465 41 1 0 1.763097 9.225000 10.245157 42 1 0 5.255229 8.260887 4.827211 43 1 0 5.578565 6.527971 5.050491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205596 0.000000 3 F 5.970973 5.271063 0.000000 4 O 2.840622 4.945432 4.198096 0.000000 5 H 3.736204 5.184160 4.303564 0.980091 0.000000 6 N 7.605463 7.082911 3.973798 4.815638 4.104494 7 N 5.611184 6.124355 3.996176 2.770819 1.945039 8 N 5.644579 6.236409 2.931101 2.953315 2.502572 9 N 2.562813 5.682371 5.395427 4.196663 5.163246 10 N 9.356962 11.841146 12.352793 11.742412 12.721475 11 C 6.858796 6.641302 4.443805 4.030568 3.169022 12 C 6.904121 6.812372 2.934039 4.243581 3.748457 13 C 4.678447 6.152361 2.759225 2.416552 2.472884 14 C 3.359083 4.916063 2.964675 1.380584 1.915808 15 C 3.702962 3.698134 2.426007 2.481871 2.971033 16 C 3.595737 2.337236 3.592208 2.817828 3.223425 17 C 4.697636 1.342563 3.978521 4.141640 4.447232 18 C 5.616135 2.406647 3.562749 5.054414 5.390195 19 C 5.802866 3.565958 2.343952 4.842317 5.140001 20 C 5.120423 4.060990 1.354610 3.791233 4.081379 21 C 2.870366 4.865355 3.281221 2.401481 3.219159 22 C 1.744364 5.040100 4.709301 2.903883 3.872383 23 C 1.715659 6.056774 7.099942 4.507532 5.432789 24 C 2.543661 6.219269 6.713054 4.938213 5.913348 25 C 3.989922 7.253189 7.771821 6.391718 7.369649 26 C 4.708161 8.122642 9.104881 7.362773 8.326261 27 C 6.081668 9.214451 10.151215 8.692733 9.663019 28 C 6.769125 9.527832 10.046893 9.160844 10.140057 29 C 6.298639 8.805781 8.862013 8.408626 9.379172 30 C 4.983221 7.656952 7.647695 7.025829 7.995795 31 C 8.199369 10.790745 11.305947 10.587253 11.566437 32 H 7.380463 6.954657 5.418360 4.616900 3.672912 33 H 7.399246 7.242147 2.648354 4.926715 4.586597 34 H 3.016951 2.589206 4.462884 2.446284 2.855923 35 H 6.229557 2.685035 4.493705 6.020892 6.409604 36 H 3.737334 5.607334 3.100202 3.328407 4.064171 37 H 2.446205 6.661449 8.131864 5.276739 6.145515 38 H 4.434473 8.117504 9.436611 7.223706 8.154019 39 H 6.779169 9.969445 11.163673 9.487674 10.444888 40 H 7.122287 9.290113 9.006441 9.021872 9.975170 41 H 4.914149 7.241950 6.725437 6.571065 7.514444 42 H 5.270515 6.496882 2.243987 3.350949 3.510655 43 H 4.680803 6.980368 3.806554 2.601707 2.674897 6 7 8 9 10 6 N 0.000000 7 N 2.247224 0.000000 8 N 2.185056 1.355418 0.000000 9 N 8.199170 6.647956 6.146852 0.000000 10 N 15.698174 14.251835 13.655439 7.614116 0.000000 11 C 1.353088 1.319398 2.092622 7.847328 15.449286 12 C 1.319813 2.197750 1.340914 7.191865 14.587095 13 C 3.609568 2.434459 1.453698 4.878387 12.300126 14 C 4.484541 2.907174 2.446069 3.775033 11.369226 15 C 4.961744 3.815199 3.313501 3.622575 11.004989 16 C 5.597421 4.329049 4.244454 4.057529 11.184912 17 C 6.204450 5.298276 5.185207 4.852628 11.436703 18 C 6.477204 5.963458 5.552281 5.114168 11.291511 19 C 5.696266 5.422889 4.754968 5.064880 11.492968 20 C 4.783358 4.324852 3.542789 4.550760 11.514151 21 C 5.795084 4.374341 3.773462 2.408233 9.945901 22 C 7.094373 5.423435 5.047805 1.298733 8.872895 23 C 9.194655 7.270589 7.174564 2.302768 7.770911 24 C 9.313833 7.589589 7.251148 1.377653 6.863997 25 C 10.642483 8.999982 8.574207 2.457933 5.389611 26 C 11.820371 10.061059 9.745208 3.742305 4.829172 27 C 13.053060 11.359160 10.974246 4.877159 3.508353 28 C 13.230961 11.707717 11.172861 5.071352 2.594398 29 C 12.197859 10.817903 10.175003 4.218036 3.510478 30 C 10.872351 9.447805 8.839110 2.834251 4.831642 31 C 14.589317 13.111699 12.539606 6.471945 1.160063 32 H 2.149560 2.100305 3.133759 8.614971 16.228164 33 H 2.147592 3.226491 2.129406 7.321777 14.486524 34 H 5.894243 4.301616 4.496883 4.158309 11.285582 35 H 7.522154 7.047600 6.631155 5.524535 11.021823 36 H 6.047136 4.913809 4.048665 2.554481 9.690068 37 H 10.050364 8.042670 8.063574 3.345129 7.738190 38 H 11.862570 9.977176 9.803011 4.101844 5.629540 39 H 13.962834 12.197476 11.880920 5.842475 3.488029 40 H 12.515237 11.290476 10.543026 4.847098 3.491816 41 H 10.093984 8.818375 8.104427 2.453448 5.649641 42 H 3.929101 3.307775 2.064795 4.935059 12.093183 43 H 4.156590 2.774712 2.084971 5.052604 12.332694 11 12 13 14 15 11 C 0.000000 12 C 2.091811 0.000000 13 C 3.483309 2.540402 0.000000 14 C 4.082363 3.608760 1.516263 0.000000 15 C 4.734520 4.131296 2.687477 1.556307 0.000000 16 C 5.149113 5.055103 3.902381 2.591322 1.484261 17 C 5.897053 5.754978 4.994588 3.822367 2.456127 18 C 6.467040 5.891213 5.305898 4.363426 2.819029 19 C 5.899422 4.952396 4.488778 3.860031 2.420217 20 C 4.943215 3.892379 3.165989 2.664613 1.474253 21 C 5.516029 4.795563 2.594673 1.471627 1.575126 22 C 6.640927 6.172730 3.866851 2.618827 2.688835 23 C 8.524403 8.396932 6.062625 4.791275 4.900984 24 C 8.827566 8.376262 6.013502 4.833988 4.754072 25 C 10.228465 9.644579 7.284141 6.184480 5.993105 26 C 11.311520 10.871453 8.477401 7.338108 7.207397 27 C 12.602642 12.058708 9.672224 8.583046 8.383074 28 C 12.918354 12.159821 9.835759 8.842401 8.534405 29 C 11.989934 11.083552 8.834734 7.918477 7.543726 30 C 10.627020 9.783149 7.511843 6.551418 6.215138 31 C 14.314644 13.493846 11.190776 10.235052 9.892223 32 H 1.080320 3.135685 4.465916 4.907059 5.521895 33 H 3.149619 1.079659 2.881193 4.042551 4.401925 34 H 5.207121 5.468591 4.173728 2.768207 2.221595 35 H 7.535728 6.940774 6.332873 5.353581 3.799589 36 H 5.985707 4.898291 2.753889 2.181143 2.208039 37 H 9.291993 9.317204 7.003298 5.731300 5.877347 38 H 11.238651 10.994258 8.595310 7.402643 7.376920 39 H 13.452370 13.000605 10.594608 9.480536 9.318520 40 H 12.418612 11.356071 9.205328 8.391463 7.943772 41 H 9.951695 8.965783 6.784089 5.916153 5.511628 42 H 4.145742 2.663670 1.085455 2.170982 2.894057 43 H 3.893651 3.189856 1.092803 2.119094 3.548645 16 17 18 19 20 16 C 0.000000 17 C 1.343243 0.000000 18 C 2.412990 1.452297 0.000000 19 C 2.749323 2.361785 1.342119 0.000000 20 C 2.439398 2.730703 2.354883 1.327197 0.000000 21 C 2.641411 3.731207 4.053889 3.627088 2.648148 22 C 3.128074 4.168896 4.680144 4.602486 3.888606 23 C 4.787808 5.649401 6.378270 6.661062 6.164467 24 C 4.888415 5.635612 6.060012 6.222024 5.798095 25 C 6.145097 6.721619 6.958227 7.141076 6.861721 26 C 7.205248 7.759949 8.107257 8.408103 8.158491 27 C 8.413378 8.868256 9.082479 9.380139 9.218467 28 C 8.706162 9.072971 9.064202 9.261680 9.173396 29 C 7.858920 8.209560 8.058343 8.133741 8.047526 30 C 6.551379 7.000253 6.945412 6.996678 6.813507 31 C 10.069160 10.365888 10.273953 10.474222 10.452382 32 H 5.707555 6.391968 7.088528 6.665870 5.806818 33 H 5.491136 6.091106 5.974106 4.865693 3.862985 34 H 1.081234 2.107103 3.397917 3.830054 3.425983 35 H 3.302567 2.192128 1.087855 2.158133 3.324782 36 H 3.480702 4.383673 4.367937 3.692862 2.722853 37 H 5.616840 6.426614 7.243849 7.629233 7.173875 38 H 7.244762 7.863800 8.394038 8.769126 8.467034 39 H 9.267106 9.717621 10.003099 10.364084 10.208996 40 H 8.358173 8.628763 8.300108 8.286053 8.266362 41 H 6.010414 6.444154 6.245192 6.153475 5.958715 42 H 4.300854 5.234752 5.248337 4.230040 2.934097 43 H 4.685713 5.879643 6.284853 5.517829 4.196347 21 22 23 24 25 21 C 0.000000 22 C 1.476897 0.000000 23 C 3.890266 2.425140 0.000000 24 C 3.615045 2.219921 1.364934 0.000000 25 C 4.862714 3.587967 2.539441 1.474530 0.000000 26 C 6.101665 4.727578 3.026125 2.507897 1.399027 27 C 7.280973 5.975210 4.408109 3.776891 2.419502 28 C 7.444763 6.306450 5.212988 4.269613 2.795215 29 C 6.474500 5.510387 4.952837 3.761273 2.419311 30 C 5.116590 4.126598 3.772000 2.483714 1.398403 31 C 8.820702 7.722924 6.623763 5.703937 4.229550 32 H 6.352865 7.367952 9.081258 9.507657 10.940461 33 H 4.992884 6.441065 8.773818 8.588364 9.759589 34 H 2.969320 3.106612 4.352710 4.751267 6.096871 35 H 4.867007 5.301669 6.760316 6.354984 7.071521 36 H 1.084565 2.121458 4.472962 3.899300 4.926839 37 H 4.932212 3.483392 1.079206 2.207287 2.943530 38 H 6.306264 4.853307 2.727162 2.736928 2.159606 39 H 8.227273 6.870220 5.067909 4.650936 3.401953 40 H 6.928047 6.142035 5.893771 4.628543 3.401848 41 H 4.451756 3.720970 4.034999 2.670698 2.141937 42 H 2.753853 4.139377 6.469465 6.191341 7.328910 43 H 3.057557 4.065847 6.032176 6.066019 7.328600 26 27 28 29 30 26 C 0.000000 27 C 1.383139 0.000000 28 C 2.406291 1.398097 0.000000 29 C 2.781910 2.419377 1.397086 0.000000 30 C 2.408235 2.782536 2.406596 1.384052 0.000000 31 C 3.717529 2.452898 1.434336 2.453618 3.718930 32 H 11.958795 13.279567 13.672496 12.800379 11.425969 33 H 11.046897 12.163238 12.141468 10.989255 9.744974 34 H 7.015144 8.294816 8.757326 8.048918 6.722900 35 H 8.161382 9.023258 8.933228 7.954437 6.966378 36 H 6.255909 7.312828 7.288229 6.189672 4.902448 37 H 2.913717 4.249081 5.289888 5.312799 4.313850 38 H 1.083619 2.128793 3.382077 3.865453 3.396436 39 H 2.144885 1.083595 2.153589 3.400648 3.866123 40 H 3.865633 3.400767 2.152523 1.083732 2.145746 41 H 3.385344 3.864864 3.391388 2.145025 1.082395 42 H 8.604516 9.709235 9.717775 8.614284 7.352368 43 H 8.445608 9.646258 9.872897 8.942820 7.635656 31 32 33 34 35 31 C 0.000000 32 H 15.083662 0.000000 33 H 13.426342 4.164511 0.000000 34 H 10.150848 5.631078 6.055820 0.000000 35 H 10.058455 8.130537 6.965603 4.187926 0.000000 36 H 8.602055 6.917742 4.865413 3.977826 5.109291 37 H 6.629954 9.769863 9.749642 5.055181 7.570483 38 H 4.579825 11.807972 11.270667 6.895173 8.504234 39 H 2.671934 14.087545 13.145907 9.069017 9.922402 40 H 2.673139 13.276953 11.161123 8.666551 8.138258 41 H 4.595893 10.801140 8.853820 6.327471 6.312195 42 H 11.018610 5.196002 2.570455 4.784286 6.218290 43 H 11.225221 4.795764 3.559534 4.771843 7.292824 36 37 38 39 40 36 H 0.000000 37 H 5.544659 0.000000 38 H 6.619495 2.247053 0.000000 39 H 8.316241 4.697628 2.452391 0.000000 40 H 6.499425 6.334332 4.949153 4.294694 0.000000 41 H 4.084352 4.784731 4.287550 4.948459 2.477980 42 H 2.492560 7.474232 8.854049 10.684391 8.862682 43 H 3.194621 6.908819 8.506970 10.527040 9.360292 41 42 43 41 H 0.000000 42 H 6.517563 0.000000 43 H 6.986867 1.776907 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3191308 0.0635815 0.0615136 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8174665436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.024983 -0.023050 0.015253 Rot= 0.999999 0.000520 -0.000149 -0.001005 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2040 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2867 2687. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10825238 A.U. after 12 cycles NFock= 12 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 -0.000049289 -0.000290678 -0.000294506 2 9 0.000211986 0.000090230 0.000170451 3 9 -0.000044062 0.000301132 0.000373289 4 8 0.000953598 -0.000488746 -0.000621242 5 1 -0.000445759 0.000374476 -0.000600402 6 7 0.000272596 0.000644219 0.000115564 7 7 -0.000752196 -0.000915492 0.001798941 8 7 0.000047622 -0.001171899 -0.000193805 9 7 -0.000178007 -0.000228387 0.000122162 10 7 0.001785002 -0.002766714 -0.006520009 11 6 0.000350931 0.001046188 0.001221549 12 6 0.000272502 -0.000622321 -0.001212853 13 6 -0.000787383 0.000467385 -0.001117482 14 6 0.000208221 0.000015390 -0.000000519 15 6 0.000235431 0.000422023 -0.000194453 16 6 -0.000016419 -0.000299481 -0.000013664 17 6 -0.000232841 0.000150469 -0.000094691 18 6 0.000193189 -0.000439965 -0.000274393 19 6 0.000116972 0.000329531 0.000127790 20 6 -0.000408712 0.000001589 0.000120637 21 6 -0.000174090 -0.000160431 0.000349063 22 6 -0.000266901 -0.000180319 0.000464348 23 6 0.000381788 0.000333480 -0.000277278 24 6 0.000048134 0.000409700 0.000018073 25 6 0.000054217 0.000067608 -0.000068368 26 6 0.000155533 0.000366470 -0.000112331 27 6 0.000136268 0.000235823 -0.000138489 28 6 -0.000129418 0.000173737 0.000431633 29 6 -0.000123023 -0.000341537 0.000013133 30 6 -0.000039204 -0.000340362 -0.000123306 31 6 -0.001788057 0.002721952 0.006515123 32 1 0.000010555 -0.000020340 -0.000078188 33 1 -0.000030511 0.000093932 -0.000248122 34 1 -0.000105050 -0.000063784 -0.000006282 35 1 -0.000076649 0.000080084 0.000052354 36 1 0.000070054 0.000129784 0.000106700 37 1 -0.000076837 -0.000111255 0.000078249 38 1 -0.000023499 -0.000214586 -0.000108164 39 1 -0.000070202 0.000020607 0.000183657 40 1 -0.000020202 0.000103648 0.000124330 41 1 0.000074035 0.000006288 -0.000198915 42 1 0.000089410 0.000305524 0.000194295 43 1 0.000170269 -0.000234973 -0.000083879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006520009 RMS 0.000988180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007304151 RMS 0.000643770 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= 8.80D-05 DEPred=-8.42D-05 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.94D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00922 0.01004 0.01064 0.01106 0.01212 Eigenvalues --- 0.01433 0.01591 0.01632 0.01633 0.01641 Eigenvalues --- 0.01716 0.01786 0.01803 0.01913 0.01995 Eigenvalues --- 0.02031 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02222 0.02230 Eigenvalues --- 0.02235 0.02240 0.02275 0.02397 0.02474 Eigenvalues --- 0.02511 0.02549 0.02552 0.02581 0.02667 Eigenvalues --- 0.02758 0.02925 0.04573 0.04647 0.05374 Eigenvalues --- 0.06322 0.09152 0.09248 0.11450 0.12781 Eigenvalues --- 0.14906 0.15728 0.15862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16074 0.17444 0.19901 0.20532 0.21295 Eigenvalues --- 0.22030 0.22545 0.22920 0.23173 0.23218 Eigenvalues --- 0.23534 0.23827 0.24199 0.24240 0.24548 Eigenvalues --- 0.24641 0.24910 0.24991 0.24997 0.25000 Eigenvalues --- 0.25000 0.26421 0.30088 0.30422 0.30610 Eigenvalues --- 0.32125 0.33229 0.33690 0.34302 0.34756 Eigenvalues --- 0.34973 0.35062 0.35181 0.35292 0.35316 Eigenvalues --- 0.35385 0.35454 0.35473 0.35625 0.35780 Eigenvalues --- 0.35867 0.35944 0.35992 0.36349 0.40341 Eigenvalues --- 0.40748 0.42114 0.42726 0.45917 0.46008 Eigenvalues --- 0.46505 0.47056 0.47984 0.48455 0.48588 Eigenvalues --- 0.49416 0.49860 0.51695 0.52595 0.53627 Eigenvalues --- 0.55230 0.55442 0.56657 0.58833 0.59662 Eigenvalues --- 0.62137 0.64786 1.17424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.52923087D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36639 0.35217 0.28143 Iteration 1 RMS(Cart)= 0.02366865 RMS(Int)= 0.00015441 Iteration 2 RMS(Cart)= 0.00032809 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29637 0.00002 0.00012 -0.00009 0.00002 3.29639 R2 3.24213 0.00014 0.00068 -0.00043 0.00024 3.24237 R3 2.53708 -0.00027 -0.00158 0.00137 -0.00021 2.53686 R4 2.55984 -0.00011 0.00106 -0.00103 0.00003 2.55987 R5 1.85210 0.00033 0.00290 -0.00197 0.00093 1.85304 R6 2.60893 0.00011 0.00069 -0.00066 0.00004 2.60896 R7 2.55697 0.00019 -0.00064 0.00039 -0.00025 2.55671 R8 2.49408 -0.00119 -0.00181 0.00084 -0.00097 2.49311 R9 2.56137 -0.00089 0.00037 -0.00119 -0.00083 2.56054 R10 2.49330 -0.00001 0.00005 0.00008 0.00013 2.49343 R11 2.53396 0.00057 0.00136 -0.00076 0.00060 2.53456 R12 2.74709 -0.00128 -0.00142 0.00076 -0.00067 2.74643 R13 2.45425 -0.00012 -0.00058 0.00050 -0.00009 2.45416 R14 2.60339 -0.00059 -0.00072 0.00001 -0.00072 2.60267 R15 2.19220 -0.00730 -0.00658 0.00365 -0.00293 2.18927 R16 2.04151 0.00007 0.00039 -0.00034 0.00005 2.04156 R17 2.04026 0.00002 0.00040 -0.00031 0.00008 2.04034 R18 2.86532 -0.00053 -0.00017 0.00014 -0.00003 2.86530 R19 2.05121 0.00036 0.00060 -0.00015 0.00045 2.05166 R20 2.06510 0.00022 0.00089 -0.00047 0.00042 2.06551 R21 2.94099 0.00064 -0.00141 0.00203 0.00062 2.94161 R22 2.78097 0.00063 0.00113 -0.00071 0.00042 2.78139 R23 2.80485 0.00018 0.00136 -0.00108 0.00028 2.80512 R24 2.78593 0.00016 0.00157 -0.00170 -0.00012 2.78581 R25 2.97656 -0.00028 -0.00071 0.00086 0.00015 2.97671 R26 2.53836 0.00003 0.00026 -0.00018 0.00008 2.53844 R27 2.04324 0.00008 0.00035 -0.00026 0.00009 2.04332 R28 2.74444 -0.00015 0.00085 -0.00099 -0.00014 2.74430 R29 2.53624 0.00001 -0.00145 0.00152 0.00006 2.53630 R30 2.05575 0.00012 0.00044 -0.00026 0.00018 2.05593 R31 2.50804 -0.00006 -0.00164 0.00165 0.00002 2.50806 R32 2.79093 0.00016 0.00033 -0.00020 0.00013 2.79106 R33 2.04953 0.00018 0.00064 -0.00035 0.00029 2.04982 R34 2.57935 0.00011 0.00007 0.00007 0.00014 2.57949 R35 2.03940 0.00016 0.00060 -0.00039 0.00021 2.03962 R36 2.78646 0.00001 -0.00023 0.00026 0.00003 2.78648 R37 2.64378 -0.00013 -0.00040 0.00025 -0.00014 2.64364 R38 2.64260 -0.00029 -0.00029 -0.00006 -0.00035 2.64225 R39 2.61375 0.00030 0.00031 0.00005 0.00036 2.61411 R40 2.04774 0.00023 0.00082 -0.00048 0.00034 2.04808 R41 2.64202 -0.00013 -0.00020 0.00004 -0.00016 2.64186 R42 2.04770 0.00015 0.00056 -0.00035 0.00022 2.04791 R43 2.64011 -0.00004 -0.00007 0.00003 -0.00004 2.64007 R44 2.71050 -0.00002 0.00016 -0.00020 -0.00004 2.71046 R45 2.61548 0.00035 0.00032 0.00008 0.00040 2.61588 R46 2.04796 0.00012 0.00055 -0.00038 0.00018 2.04813 R47 2.04543 0.00017 0.00047 -0.00021 0.00026 2.04569 A1 1.55326 -0.00044 -0.00111 0.00011 -0.00100 1.55226 A2 1.87234 -0.00050 -0.00050 -0.00004 -0.00055 1.87179 A3 1.79754 -0.00054 -0.00046 -0.00147 -0.00192 1.79562 A4 1.79669 -0.00126 -0.00128 -0.00088 -0.00217 1.79452 A5 1.90574 0.00090 -0.00014 0.00092 0.00078 1.90653 A6 2.09610 -0.00268 -0.00254 0.00018 -0.00236 2.09374 A7 2.28118 0.00179 0.00269 -0.00109 0.00160 2.28278 A8 1.95565 0.00009 0.00033 -0.00038 -0.00005 1.95560 A9 1.99769 0.00107 0.00147 0.00115 0.00263 2.00031 A10 2.15920 -0.00058 -0.00117 -0.00035 -0.00152 2.15769 A11 2.12629 -0.00049 -0.00030 -0.00081 -0.00111 2.12518 A12 1.92707 -0.00017 0.00040 0.00027 0.00068 1.92775 A13 2.21195 -0.00017 -0.00101 -0.00008 -0.00108 2.21087 A14 2.14415 0.00034 0.00058 -0.00018 0.00040 2.14455 A15 1.93516 -0.00173 -0.00140 0.00109 -0.00031 1.93485 A16 1.88386 0.00146 0.00276 0.00041 0.00316 1.88702 A17 1.90416 -0.00049 -0.00338 -0.00032 -0.00369 1.90046 A18 1.95569 0.00057 0.00221 -0.00070 0.00151 1.95720 A19 1.87647 0.00035 -0.00085 -0.00025 -0.00109 1.87538 A20 1.90803 -0.00021 0.00046 -0.00023 0.00022 1.90825 A21 1.97191 -0.00137 -0.00310 0.00157 -0.00153 1.97038 A22 2.01111 0.00045 0.00124 -0.00009 0.00115 2.01226 A23 2.00120 0.00066 0.00024 -0.00041 -0.00017 2.00103 A24 2.12940 0.00064 0.00137 -0.00198 -0.00061 2.12880 A25 2.10379 0.00072 0.00223 0.00000 0.00224 2.10603 A26 2.04020 -0.00038 -0.00029 -0.00044 -0.00072 2.03947 A27 2.14816 0.00036 0.00057 0.00063 0.00120 2.14936 A28 1.93875 0.00010 -0.00009 0.00057 0.00048 1.93923 A29 2.08334 0.00001 0.00091 0.00003 0.00094 2.08428 A30 2.10340 -0.00027 -0.00149 -0.00067 -0.00216 2.10124 A31 2.10354 -0.00017 0.00039 -0.00051 -0.00012 2.10342 A32 2.07955 0.00018 0.00024 0.00010 0.00034 2.07989 A33 2.10003 -0.00001 -0.00063 0.00041 -0.00022 2.09981 A34 2.11129 -0.00003 0.00058 -0.00092 -0.00034 2.11095 A35 2.07394 -0.00003 0.00007 -0.00028 -0.00020 2.07373 A36 2.08209 0.00004 -0.00085 0.00120 0.00034 2.08243 A37 2.01282 0.00026 -0.00079 0.00155 0.00077 2.01359 A38 2.07006 -0.00013 -0.00017 -0.00044 -0.00060 2.06946 A39 2.18080 -0.00016 0.00007 -0.00083 -0.00076 2.18005 A40 2.16103 -0.00018 0.00293 -0.00326 -0.00032 2.16071 A41 2.06006 0.00024 0.00045 -0.00074 -0.00029 2.05977 A42 2.12677 -0.00025 0.00128 -0.00115 0.00013 2.12690 A43 2.08438 0.00005 -0.00188 0.00247 0.00059 2.08496 A44 2.18675 -0.00025 0.00051 0.00005 0.00057 2.18732 A45 2.03019 0.00030 0.00075 -0.00050 0.00025 2.03044 A46 2.15539 -0.00013 0.00157 -0.00122 0.00034 2.15573 A47 1.93535 0.00008 -0.00016 -0.00052 -0.00068 1.93466 A48 1.93565 -0.00008 -0.00139 0.00093 -0.00047 1.93518 A49 1.98861 0.00026 0.00071 0.00004 0.00074 1.98936 A50 2.19586 0.00021 0.00050 -0.00034 0.00015 2.19601 A51 2.09848 -0.00048 -0.00118 0.00027 -0.00091 2.09757 A52 1.93395 0.00031 0.00090 -0.00004 0.00086 1.93481 A53 2.10196 -0.00014 0.00047 -0.00090 -0.00042 2.10153 A54 2.24727 -0.00016 -0.00137 0.00093 -0.00044 2.24683 A55 1.99320 -0.00022 -0.00081 0.00024 -0.00057 1.99263 A56 2.07683 -0.00010 -0.00038 0.00017 -0.00020 2.07662 A57 2.21315 0.00033 0.00119 -0.00041 0.00078 2.21393 A58 2.12123 0.00024 0.00099 -0.00044 0.00055 2.12178 A59 2.08799 -0.00010 -0.00035 0.00016 -0.00019 2.08780 A60 2.07397 -0.00014 -0.00065 0.00028 -0.00036 2.07361 A61 2.10895 0.00011 0.00042 -0.00018 0.00024 2.10920 A62 2.10064 -0.00012 -0.00078 0.00043 -0.00035 2.10029 A63 2.07359 0.00002 0.00036 -0.00025 0.00011 2.07370 A64 2.09103 0.00012 0.00074 -0.00046 0.00028 2.09131 A65 2.10000 0.00008 0.00053 -0.00020 0.00032 2.10032 A66 2.09216 -0.00020 -0.00126 0.00066 -0.00060 2.09156 A67 2.09250 -0.00031 -0.00161 0.00093 -0.00068 2.09183 A68 2.09421 0.00012 0.00066 -0.00038 0.00028 2.09450 A69 2.09647 0.00019 0.00095 -0.00055 0.00040 2.09686 A70 2.09160 0.00020 0.00123 -0.00076 0.00046 2.09206 A71 2.09172 -0.00021 -0.00144 0.00082 -0.00061 2.09110 A72 2.09987 0.00001 0.00021 -0.00006 0.00015 2.10002 A73 2.10831 0.00003 -0.00013 0.00018 0.00006 2.10837 A74 2.07435 -0.00014 -0.00086 0.00041 -0.00045 2.07390 A75 2.10052 0.00011 0.00099 -0.00059 0.00040 2.10092 A76 3.14048 0.00004 0.00028 0.00032 0.00060 3.14108 A77 3.14220 -0.00001 -0.00015 0.00003 -0.00012 3.14208 D1 0.01276 -0.00004 -0.00106 0.00204 0.00098 0.01374 D2 3.13121 -0.00004 -0.00005 0.00033 0.00027 3.13148 D3 -0.01217 0.00005 0.00112 -0.00177 -0.00065 -0.01282 D4 3.13488 0.00001 0.00028 -0.00077 -0.00049 3.13439 D5 -0.79294 -0.00026 -0.00249 -0.00274 -0.00524 -0.79818 D6 1.76822 -0.00047 -0.00276 -0.00419 -0.00695 1.76128 D7 2.98877 -0.00055 -0.00251 -0.00431 -0.00683 2.98195 D8 -0.00866 -0.00000 -0.00022 0.00051 0.00029 -0.00837 D9 3.13343 0.00001 0.00016 -0.00025 -0.00009 3.13334 D10 0.00899 -0.00002 0.00016 -0.00005 0.00011 0.00911 D11 -3.12681 0.00005 0.00324 -0.00288 0.00037 -3.12644 D12 0.00122 -0.00002 -0.00006 0.00067 0.00061 0.00183 D13 3.12574 0.00005 0.00035 0.00116 0.00151 3.12726 D14 0.00472 0.00001 0.00017 -0.00073 -0.00056 0.00415 D15 -3.13736 -0.00001 -0.00020 0.00001 -0.00019 -3.13755 D16 -0.00677 0.00002 -0.00007 -0.00041 -0.00048 -0.00726 D17 3.12930 -0.00005 -0.00302 0.00229 -0.00073 3.12857 D18 -3.12889 0.00000 -0.00047 -0.00100 -0.00146 -3.13035 D19 0.00718 -0.00006 -0.00342 0.00171 -0.00171 0.00547 D20 -0.89458 0.00057 -0.00106 0.00467 0.00361 -0.89096 D21 -3.04276 -0.00001 -0.00476 0.00458 -0.00018 -3.04294 D22 1.16882 -0.00033 -0.00499 0.00481 -0.00019 1.16863 D23 2.22575 0.00063 -0.00060 0.00531 0.00472 2.23047 D24 0.07757 0.00004 -0.00430 0.00522 0.00092 0.07849 D25 -1.99404 -0.00027 -0.00453 0.00545 0.00092 -1.99312 D26 -0.00961 0.00002 0.00068 -0.00171 -0.00102 -0.01063 D27 -3.12948 0.00000 -0.00028 -0.00009 -0.00038 -3.12985 D28 -0.00012 0.00002 0.00021 0.00030 0.00050 0.00039 D29 -3.13931 0.00001 -0.00029 0.00079 0.00050 -3.13882 D30 1.16582 -0.00162 -0.02008 -0.01067 -0.03075 1.13507 D31 -1.35089 -0.00125 -0.01959 -0.00994 -0.02954 -1.38043 D32 -2.65763 -0.00140 -0.02105 -0.00911 -0.03015 -2.68778 D33 -3.01122 -0.00056 -0.01602 -0.00987 -0.02589 -3.03711 D34 0.75526 -0.00020 -0.01553 -0.00915 -0.02468 0.73058 D35 -0.55148 -0.00035 -0.01699 -0.00831 -0.02529 -0.57678 D36 -0.91430 -0.00025 -0.01468 -0.01074 -0.02542 -0.93972 D37 2.85217 0.00011 -0.01419 -0.01002 -0.02421 2.82796 D38 1.54544 -0.00003 -0.01565 -0.00918 -0.02483 1.52061 D39 -0.04826 0.00019 -0.00182 -0.00046 -0.00228 -0.05054 D40 -2.56622 0.00003 -0.00211 -0.00199 -0.00411 -2.57033 D41 2.45562 -0.00077 -0.00373 -0.00068 -0.00441 2.45121 D42 -0.06233 -0.00093 -0.00402 -0.00221 -0.00624 -0.06857 D43 0.09897 -0.00011 0.00020 -0.00122 -0.00103 0.09794 D44 2.66314 -0.00018 -0.00050 0.00002 -0.00048 2.66266 D45 -2.35015 0.00040 0.00236 -0.00353 -0.00117 -2.35132 D46 0.21401 0.00034 0.00166 -0.00228 -0.00062 0.21340 D47 -2.88324 -0.00006 -0.00068 0.00125 0.00057 -2.88267 D48 0.27058 -0.00006 -0.00021 0.00043 0.00022 0.27080 D49 -0.29369 0.00020 -0.00018 0.00268 0.00250 -0.29119 D50 2.86013 0.00020 0.00029 0.00186 0.00215 2.86228 D51 2.27693 -0.00013 -0.00180 0.00234 0.00054 2.27747 D52 -0.85244 -0.00013 -0.00133 0.00152 0.00019 -0.85225 D53 0.09440 -0.00034 0.00071 -0.00433 -0.00362 0.09077 D54 3.07344 -0.00012 -0.00016 -0.00057 -0.00072 3.07272 D55 -2.45500 -0.00033 0.00050 -0.00546 -0.00496 -2.45996 D56 0.52404 -0.00012 -0.00036 -0.00170 -0.00206 0.52198 D57 1.26505 -0.00010 0.00124 -0.00539 -0.00415 1.26091 D58 -2.03909 0.00011 0.00038 -0.00163 -0.00125 -2.04034 D59 -0.19241 -0.00025 -0.00042 -0.00168 -0.00210 -0.19451 D60 -2.55341 -0.00006 0.00028 -0.00108 -0.00081 -2.55421 D61 2.32386 -0.00048 -0.00163 -0.00161 -0.00324 2.32061 D62 -0.03714 -0.00029 -0.00094 -0.00102 -0.00195 -0.03909 D63 3.13594 0.00003 0.00105 -0.00020 0.00086 3.13680 D64 -0.19838 -0.00005 -0.00018 -0.00020 -0.00038 -0.19875 D65 -0.01802 0.00003 0.00058 0.00063 0.00122 -0.01681 D66 2.93085 -0.00005 -0.00065 0.00063 -0.00002 2.93083 D67 -2.82504 -0.00016 -0.00067 -0.00273 -0.00341 -2.82845 D68 0.51691 -0.00002 0.00371 -0.00404 -0.00033 0.51658 D69 0.50513 -0.00008 0.00047 -0.00265 -0.00218 0.50295 D70 -2.43611 0.00006 0.00486 -0.00396 0.00090 -2.43521 D71 -0.27864 0.00018 -0.00090 0.00357 0.00267 -0.27597 D72 2.64813 0.00003 -0.00565 0.00505 -0.00059 2.64754 D73 2.72552 0.00021 -0.00031 0.00279 0.00248 2.72800 D74 -0.24709 -0.00006 0.00068 -0.00118 -0.00050 -0.24759 D75 -0.13301 0.00001 -0.00259 0.00430 0.00170 -0.13130 D76 2.98410 0.00003 -0.00150 0.00248 0.00098 2.98508 D77 1.19896 0.00009 -0.00226 0.00463 0.00237 1.20133 D78 -1.96712 0.00010 -0.00117 0.00282 0.00165 -1.96548 D79 -2.72335 -0.00004 -0.00249 0.00349 0.00100 -2.72235 D80 0.39375 -0.00002 -0.00140 0.00167 0.00027 0.39403 D81 0.00973 -0.00005 -0.00100 0.00124 0.00024 0.00997 D82 -3.13448 -0.00004 -0.00045 0.00070 0.00025 -3.13423 D83 -3.13789 -0.00001 -0.00006 0.00013 0.00007 -3.13783 D84 0.00109 0.00001 0.00048 -0.00041 0.00007 0.00116 D85 -3.09712 0.00001 0.00063 -0.00067 -0.00003 -3.09716 D86 0.04454 0.00001 0.00067 -0.00068 -0.00001 0.04453 D87 0.04720 -0.00001 0.00007 -0.00010 -0.00004 0.04716 D88 -3.09432 -0.00001 0.00010 -0.00012 -0.00002 -3.09434 D89 -3.13941 -0.00000 -0.00009 0.00004 -0.00005 -3.13945 D90 0.00513 0.00000 0.00008 -0.00004 0.00004 0.00517 D91 0.00211 -0.00000 -0.00012 0.00006 -0.00007 0.00204 D92 -3.13653 0.00000 0.00004 -0.00002 0.00002 -3.13651 D93 3.14008 -0.00000 0.00001 -0.00004 -0.00003 3.14005 D94 -0.00123 0.00001 0.00016 -0.00005 0.00011 -0.00111 D95 -0.00144 -0.00000 0.00004 -0.00006 -0.00001 -0.00145 D96 3.14044 0.00001 0.00020 -0.00007 0.00013 3.14057 D97 -0.00135 0.00000 0.00009 -0.00002 0.00007 -0.00128 D98 -3.14137 0.00000 0.00011 -0.00004 0.00007 -3.14130 D99 3.13734 -0.00000 -0.00007 0.00006 -0.00001 3.13733 D100 -0.00267 -0.00000 -0.00005 0.00003 -0.00002 -0.00270 D101 -0.00011 0.00000 0.00003 -0.00002 0.00000 -0.00011 D102 -3.14071 0.00000 0.00005 -0.00006 -0.00001 -3.14071 D103 3.13991 0.00000 0.00001 0.00000 0.00001 3.13992 D104 -0.00068 0.00000 0.00003 -0.00003 0.00000 -0.00068 D105 0.00077 -0.00000 -0.00011 0.00002 -0.00009 0.00069 D106 -3.14142 -0.00000 -0.00013 0.00006 -0.00007 -3.14149 D107 3.14137 -0.00000 -0.00013 0.00006 -0.00008 3.14129 D108 -0.00083 -0.00000 -0.00015 0.00010 -0.00006 -0.00088 D109 0.00001 0.00000 0.00007 0.00002 0.00009 0.00011 D110 3.14132 -0.00000 -0.00009 0.00003 -0.00006 3.14126 D111 -3.14097 0.00000 0.00009 -0.00002 0.00007 -3.14090 D112 0.00033 -0.00000 -0.00007 -0.00001 -0.00008 0.00025 Item Value Threshold Converged? Maximum Force 0.007304 0.000002 NO RMS Force 0.000644 0.000001 NO Maximum Displacement 0.152394 0.000006 NO RMS Displacement 0.023640 0.000004 NO Predicted change in Energy=-1.250092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.660030 5.307704 7.280185 2 9 0 -1.142686 7.912533 3.744464 3 9 0 3.810730 9.717046 3.877702 4 8 0 3.129679 5.693321 4.878511 5 1 0 3.395596 5.429771 3.972213 6 7 0 5.375209 7.345486 0.985209 7 7 0 4.562679 5.958527 2.558243 8 7 0 5.017843 7.100886 3.127286 9 7 0 1.999870 7.554213 8.467052 10 7 0 -0.381517 9.340531 15.473318 11 6 0 4.797038 6.157123 1.275032 12 6 0 5.491647 7.912783 2.170605 13 6 0 4.919763 7.284414 4.565658 14 6 0 3.509524 7.009508 5.050079 15 6 0 2.367446 8.056414 4.899230 16 6 0 1.027449 7.537866 4.526432 17 6 0 0.070373 8.372835 4.089115 18 6 0 0.264900 9.806330 4.216391 19 6 0 1.542031 10.218071 4.188499 20 6 0 2.581838 9.410993 4.358505 21 6 0 3.001855 7.639694 6.279501 22 6 0 2.250777 6.947664 7.346459 23 6 0 1.029200 5.504784 8.863579 24 6 0 1.305353 6.751870 9.344992 25 6 0 0.936539 7.291156 10.666895 26 6 0 0.277627 6.507107 11.619874 27 6 0 -0.063637 7.029102 12.854644 28 6 0 0.252898 8.356119 13.160052 29 6 0 0.912290 9.148480 12.217099 30 6 0 1.248707 8.616643 10.984150 31 6 0 -0.098141 8.901041 14.439540 32 1 0 4.541131 5.418604 0.529210 33 1 0 5.898801 8.890522 2.380394 34 1 0 0.826666 6.479665 4.621641 35 1 0 -0.581305 10.421819 4.514292 36 1 0 3.599899 8.446780 6.688854 37 1 0 0.500923 4.696456 9.345718 38 1 0 0.027942 5.475236 11.401883 39 1 0 -0.573749 6.414228 13.586861 40 1 0 1.157449 10.177148 12.454615 41 1 0 1.759438 9.223311 10.247272 42 1 0 5.243414 8.293885 4.800072 43 1 0 5.581480 6.568328 5.059673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209767 0.000000 3 F 5.970318 5.273552 0.000000 4 O 2.841937 4.946116 4.201882 0.000000 5 H 3.737615 5.178029 4.308364 0.980585 0.000000 6 N 7.588269 7.100563 4.054431 4.788513 4.063376 7 N 5.580831 6.146255 4.053748 2.739976 1.908134 8 N 5.633558 6.244341 2.977338 2.934824 2.477541 9 N 2.563386 5.683915 5.386946 4.197263 5.163805 10 N 9.357299 11.839956 12.335923 11.742256 12.721480 11 C 6.828190 6.667824 4.518822 3.997531 3.125358 12 C 6.897502 6.818461 2.999172 4.223465 3.715450 13 C 4.679947 6.149974 2.760604 2.415338 2.472845 14 C 3.360080 4.915602 2.965798 1.380603 1.915814 15 C 3.704699 3.698002 2.425755 2.483070 2.969126 16 C 3.599574 2.336950 3.593930 2.818807 3.218593 17 C 4.701592 1.342451 3.980185 4.142740 4.442117 18 C 5.618795 2.406341 3.563087 5.055907 5.386571 19 C 5.803805 3.566563 2.344059 4.844595 5.139095 20 C 5.120832 4.061343 1.354627 3.793628 4.081856 21 C 2.870547 4.866012 3.276936 2.401558 3.219064 22 C 1.744375 5.041918 4.704807 2.904584 3.873002 23 C 1.715787 6.059676 7.095000 4.508694 5.434236 24 C 2.544571 6.221410 6.705254 4.939448 5.914712 25 C 3.990906 7.254607 7.761382 6.392834 7.370921 26 C 4.709831 8.124936 9.095480 7.364946 8.328812 27 C 6.083489 9.216299 10.140081 8.694842 9.665492 28 C 6.770945 9.528784 10.033559 9.162439 10.141817 29 C 6.299508 8.805454 8.847020 8.408912 9.379432 30 C 4.983736 7.656865 7.633901 7.025859 7.995783 31 C 8.201196 10.791333 11.291481 10.588747 11.568096 32 H 7.340893 6.990230 5.497499 4.580839 3.628587 33 H 7.403494 7.238763 2.699096 4.912303 4.558149 34 H 3.022556 2.588609 4.465280 2.447077 2.850164 35 H 6.231206 2.684082 4.493542 6.021856 6.405477 36 H 3.737187 5.607759 3.092022 3.328661 4.065000 37 H 2.446136 6.664732 8.127752 5.278261 6.147474 38 H 4.436234 8.120766 9.429514 7.226529 8.157399 39 H 6.781470 9.972030 11.153476 9.490546 10.448269 40 H 7.123118 9.289016 8.989717 9.021737 9.974870 41 H 4.913804 7.240647 6.709917 6.569778 7.512944 42 H 5.282886 6.483981 2.220076 3.352158 3.507553 43 H 4.679488 6.982196 3.800926 2.609556 2.693876 6 7 8 9 10 6 N 0.000000 7 N 2.249066 0.000000 8 N 2.185414 1.354980 0.000000 9 N 8.210630 6.635377 6.150347 0.000000 10 N 15.717041 14.236650 13.659927 7.612470 0.000000 11 C 1.352955 1.319467 2.090524 7.842267 15.444832 12 C 1.319298 2.198263 1.341233 7.208767 14.611457 13 C 3.609816 2.432119 1.453346 4.880517 12.300741 14 C 4.485179 2.902231 2.445508 3.775111 11.367400 15 C 4.987145 3.834110 3.328276 3.621694 11.000777 16 C 5.610730 4.343493 4.251094 4.058861 11.183430 17 C 6.231450 5.324778 5.198118 4.853806 11.434191 18 C 6.527752 6.002162 5.576382 5.113734 11.285089 19 C 5.762470 5.470445 4.787931 5.060808 11.481170 20 C 4.842351 4.368546 3.575837 4.546039 11.503282 21 C 5.809380 4.371528 3.780341 2.407625 9.943155 22 C 7.098298 5.408354 5.047925 1.298686 8.871337 23 C 9.183936 7.242142 7.166719 2.302084 7.771211 24 C 9.316763 7.569645 7.250121 1.377275 6.863168 25 C 10.650811 8.981928 8.575485 2.457474 5.388777 26 C 11.823042 10.038713 9.744037 3.742037 4.828229 27 C 13.060040 11.338642 10.974884 4.876963 3.507307 28 C 13.247122 11.692777 11.177509 5.071412 2.592826 29 C 12.219811 10.807157 10.181989 4.217507 3.509100 30 C 10.891404 9.436308 8.845011 2.833512 4.830556 31 C 14.608091 13.097590 12.545156 6.471956 1.158512 32 H 2.148604 2.099751 3.131666 8.603963 16.215435 33 H 2.146585 3.226988 2.129961 7.350836 14.528233 34 H 5.887489 4.299650 4.492769 4.161520 11.287301 35 H 7.576167 7.085737 6.656038 5.523580 11.014052 36 H 6.074219 4.917347 4.062852 2.553185 9.685931 37 H 10.033650 8.010025 8.053120 3.344499 7.739097 38 H 11.857411 9.950245 9.798510 4.101692 5.628920 39 H 13.966352 12.174604 11.880240 5.842562 3.486965 40 H 12.544125 11.284083 10.552965 4.846661 3.490117 41 H 10.118588 8.811251 8.112711 2.452117 5.648804 42 H 3.933193 3.308035 2.066964 4.951206 12.110058 43 H 4.153044 2.768929 2.082168 5.040846 12.316105 11 12 13 14 15 11 C 0.000000 12 C 2.089707 0.000000 13 C 3.480526 2.541294 0.000000 14 C 4.078631 3.610553 1.516249 0.000000 15 C 4.758680 4.150501 2.687299 1.556634 0.000000 16 C 5.166028 5.061576 3.900754 2.591151 1.484407 17 C 5.930413 5.769103 4.992829 3.822286 2.456207 18 C 6.519860 5.923651 5.305638 4.364039 2.819428 19 C 5.964449 4.998572 4.489729 3.861118 2.420580 20 C 5.000259 3.936817 3.167198 2.665709 1.474188 21 C 5.519547 4.812137 2.596508 1.471849 1.575207 22 C 6.631034 6.182569 3.869075 2.619471 2.689213 23 C 8.497540 8.396892 6.064296 4.791553 4.900794 24 C 8.813049 8.387169 6.015779 4.834358 4.753385 25 C 10.217464 9.660350 7.286372 6.184512 5.991583 26 C 11.294393 10.883502 8.480307 7.338921 7.206577 27 C 12.588642 12.074385 9.675059 8.583653 8.381775 28 C 12.912726 12.182323 9.838282 8.842547 8.532427 29 C 11.990342 11.109883 8.836240 7.917512 7.540642 30 C 10.625764 9.806964 7.513224 6.550372 6.212221 31 C 14.310700 13.518474 11.193140 10.234995 9.889895 32 H 1.080347 3.133463 4.462905 4.902392 5.547975 33 H 3.147567 1.079704 2.883310 4.046490 4.417096 34 H 5.202660 5.461086 4.171834 2.768035 2.221981 35 H 7.589928 6.976309 6.333064 5.354047 3.799796 36 H 5.998762 4.927316 2.757009 2.181629 2.207732 37 H 9.258840 9.313127 7.005188 5.731876 5.877456 38 H 11.214381 11.000463 8.598663 7.404108 7.377008 39 H 13.434753 13.014054 10.598020 9.481779 9.317851 40 H 12.425388 11.387426 9.206441 8.390074 7.940116 41 H 9.956385 8.993298 6.784373 5.913927 5.507529 42 H 4.146192 2.668511 1.085694 2.172212 2.887458 43 H 3.886894 3.187843 1.093023 2.118427 3.545441 16 17 18 19 20 16 C 0.000000 17 C 1.343285 0.000000 18 C 2.413201 1.452222 0.000000 19 C 2.749999 2.362319 1.342152 0.000000 20 C 2.439863 2.730897 2.354717 1.327206 0.000000 21 C 2.642328 3.732141 4.054832 3.626487 2.646533 22 C 3.130083 4.170799 4.681133 4.601152 3.886574 23 C 4.790017 5.651599 6.378386 6.658411 6.161561 24 C 4.890147 5.637104 6.059275 6.217715 5.793565 25 C 6.146089 6.722162 6.956019 7.134638 6.855399 26 C 7.207053 7.761200 8.105344 8.402102 8.152878 27 C 8.414774 8.868939 9.079667 9.372821 9.211749 28 C 8.706829 9.072789 9.060482 9.252973 9.165367 29 C 7.858352 8.208201 8.053770 8.123978 8.038271 30 C 6.550942 6.999245 6.941599 6.987953 6.804954 31 C 10.069504 10.365264 10.269573 10.464635 10.443639 32 H 5.728439 6.433357 7.150776 6.739427 5.868688 33 H 5.492288 6.095761 5.995868 4.900314 3.896929 34 H 1.081280 2.107049 3.398015 3.830801 3.426741 35 H 3.302336 2.191756 1.087950 2.157825 3.324382 36 H 3.481335 4.384252 4.368486 3.691080 2.719684 37 H 5.619284 6.429075 7.244068 7.626864 7.171427 38 H 7.247432 7.866031 8.393201 8.764694 8.462962 39 H 9.269184 9.718962 10.000770 10.357363 10.202984 40 H 8.356961 8.626637 8.294726 8.275159 8.256080 41 H 6.008706 6.441983 6.240600 6.143741 5.948877 42 H 4.291946 5.222264 5.235816 4.216248 2.920085 43 H 4.686528 5.879670 6.281863 5.513322 4.191686 21 22 23 24 25 21 C 0.000000 22 C 1.476964 0.000000 23 C 3.889302 2.424006 0.000000 24 C 3.614358 2.219526 1.365006 0.000000 25 C 4.861711 3.587548 2.540011 1.474544 0.000000 26 C 6.101128 4.727525 3.027652 2.508230 1.398952 27 C 7.280287 5.975220 4.409812 3.777387 2.419767 28 C 7.443925 6.306595 5.214637 4.270359 2.795952 29 C 6.472850 5.509834 4.953411 3.761281 2.419374 30 C 5.114849 4.125825 3.772091 2.483430 1.398219 31 C 8.819706 7.723011 6.625466 5.704661 4.230265 32 H 6.353618 7.352457 9.044490 9.485034 10.921181 33 H 5.015965 6.461004 8.786804 8.612736 9.790205 34 H 2.970794 3.109944 4.357229 4.755342 6.100466 35 H 4.867774 5.302039 6.759235 6.353240 7.068198 36 H 1.084718 2.121302 4.471382 3.897785 4.924811 37 H 4.931430 3.482379 1.079319 2.207224 2.944103 38 H 6.306174 4.853401 2.728805 2.737220 2.159472 39 H 8.227043 6.870599 5.070102 4.651719 3.402378 40 H 6.926221 6.141514 5.894317 4.628624 3.402013 41 H 4.449118 3.719503 4.034265 2.669891 2.141604 42 H 2.764283 4.153586 6.484657 6.208255 7.346717 43 H 3.047994 4.057938 6.026946 6.056641 7.317027 26 27 28 29 30 26 C 0.000000 27 C 1.383329 0.000000 28 C 2.406576 1.398014 0.000000 29 C 2.781425 2.418813 1.397066 0.000000 30 C 2.407755 2.782316 2.407085 1.384265 0.000000 31 C 3.717881 2.453007 1.434314 2.453862 3.719489 32 H 11.931686 13.255713 13.658555 12.794030 11.418112 33 H 11.074577 12.195305 12.180428 11.031437 9.783813 34 H 7.019791 8.299208 8.760979 8.051142 6.725052 35 H 8.157943 9.018868 8.928168 7.948928 6.961801 36 H 6.254181 7.310833 7.286085 6.186850 4.899645 37 H 2.915494 4.251180 5.291862 5.313621 4.314106 38 H 1.083798 2.129178 3.382492 3.865147 3.396057 39 H 2.145346 1.083710 2.153242 3.400102 3.866017 40 H 3.865241 3.400187 2.152209 1.083825 2.146106 41 H 3.384902 3.864782 3.392046 2.145572 1.082534 42 H 8.623301 9.728340 9.736447 8.631411 7.369171 43 H 8.436281 9.635416 9.859317 8.926772 7.620232 31 32 33 34 35 31 C 0.000000 32 H 15.071413 0.000000 33 H 13.467978 4.162255 0.000000 34 H 10.154283 5.627708 6.046650 0.000000 35 H 10.052699 8.194656 6.992150 4.187420 0.000000 36 H 8.599708 6.927986 4.903538 3.979162 5.109987 37 H 6.632077 9.724999 9.759253 5.059925 7.569259 38 H 4.580327 11.772302 11.292405 6.900617 8.501692 39 H 2.671611 14.059002 13.176147 9.074173 9.918284 40 H 2.672992 13.278114 11.208289 8.668118 8.132149 41 H 4.596691 10.800664 8.895664 6.328142 6.307342 42 H 11.037219 5.196220 2.576887 4.778168 6.207827 43 H 11.210778 4.788454 3.559749 4.775771 7.288810 36 37 38 39 40 36 H 0.000000 37 H 5.543240 0.000000 38 H 6.618277 2.249005 0.000000 39 H 8.314632 4.700315 2.453134 0.000000 40 H 6.496439 6.335161 4.948940 4.294020 0.000000 41 H 4.080764 4.784253 4.287104 4.948491 2.478822 42 H 2.508390 7.489701 8.872984 10.704213 8.878841 43 H 3.179540 6.905516 8.500603 10.517772 9.342419 41 42 43 41 H 0.000000 42 H 6.532527 0.000000 43 H 6.969083 1.777422 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3177267 0.0636353 0.0614669 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.6431527480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.017889 0.016933 -0.010640 Rot= 1.000000 -0.000395 0.000119 0.000757 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1769 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3299 2681. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10837450 A.U. after 12 cycles NFock= 12 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 -0.000122394 0.000024805 -0.000132532 2 9 0.000090215 0.000045056 0.000050022 3 9 0.000126004 0.000153383 -0.000149090 4 8 0.000025107 0.000304552 0.000274583 5 1 0.000163984 -0.000229945 -0.000440007 6 7 -0.000046681 -0.000143131 0.000311746 7 7 -0.000009912 -0.000007130 -0.000055060 8 7 -0.000234114 0.000057443 0.000442146 9 7 -0.000139081 -0.000096622 -0.000078706 10 7 0.000859494 -0.001344907 -0.003151817 11 6 -0.000062857 0.000069282 -0.000178301 12 6 0.000126738 0.000018700 -0.000127887 13 6 0.000071791 -0.000028902 0.000057668 14 6 -0.000027955 -0.000214194 -0.000084311 15 6 -0.000267112 0.000325772 -0.000189969 16 6 0.000140065 -0.000138410 0.000050677 17 6 -0.000182315 0.000234520 -0.000066716 18 6 0.000108353 -0.000540877 0.000008115 19 6 0.000127164 0.000496489 -0.000052225 20 6 -0.000280544 -0.000318313 0.000111720 21 6 0.000209253 -0.000070077 0.000090663 22 6 0.000060777 -0.000113390 0.000180024 23 6 0.000220233 0.000070165 -0.000027288 24 6 -0.000041122 0.000141794 0.000017054 25 6 0.000003040 -0.000008432 -0.000022945 26 6 0.000060577 0.000180469 -0.000013169 27 6 0.000080571 0.000084008 -0.000131697 28 6 -0.000055518 0.000076824 0.000185328 29 6 -0.000046807 -0.000197142 -0.000035975 30 6 -0.000014744 -0.000098549 -0.000025393 31 6 -0.000860412 0.001350255 0.003167411 32 1 -0.000012122 -0.000051419 -0.000085169 33 1 -0.000013172 0.000123604 -0.000019353 34 1 -0.000059943 -0.000044028 0.000036267 35 1 -0.000065593 0.000064696 -0.000024700 36 1 0.000028577 0.000098175 0.000040379 37 1 -0.000042487 -0.000064272 0.000067157 38 1 -0.000013022 -0.000110629 -0.000055830 39 1 -0.000035879 0.000000405 0.000085065 40 1 -0.000005224 0.000058783 0.000056987 41 1 0.000031831 0.000007378 -0.000083570 42 1 -0.000019439 -0.000039703 0.000003744 43 1 0.000124677 -0.000126484 -0.000005044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003167411 RMS 0.000463955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532923 RMS 0.000247193 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= -1.22D-04 DEPred=-1.25D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 2.5227D-01 2.5081D-01 Trust test= 9.77D-01 RLast= 8.36D-02 DXMaxT set to 2.51D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00925 0.01049 0.01078 0.01106 0.01207 Eigenvalues --- 0.01441 0.01602 0.01632 0.01633 0.01645 Eigenvalues --- 0.01737 0.01790 0.01803 0.01904 0.02005 Eigenvalues --- 0.02061 0.02115 0.02122 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02229 0.02235 Eigenvalues --- 0.02240 0.02263 0.02317 0.02399 0.02479 Eigenvalues --- 0.02511 0.02555 0.02567 0.02602 0.02670 Eigenvalues --- 0.02753 0.02973 0.04565 0.04782 0.05536 Eigenvalues --- 0.06515 0.09153 0.09258 0.11466 0.12791 Eigenvalues --- 0.14703 0.15721 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16136 0.17442 0.19695 0.20432 0.20652 Eigenvalues --- 0.22007 0.22561 0.22984 0.23152 0.23353 Eigenvalues --- 0.23690 0.23892 0.24105 0.24208 0.24546 Eigenvalues --- 0.24661 0.24972 0.24996 0.25000 0.25000 Eigenvalues --- 0.25065 0.28266 0.30106 0.30419 0.30663 Eigenvalues --- 0.32320 0.33246 0.33666 0.34366 0.34801 Eigenvalues --- 0.35000 0.35123 0.35236 0.35345 0.35365 Eigenvalues --- 0.35437 0.35457 0.35476 0.35640 0.35799 Eigenvalues --- 0.35933 0.35959 0.35992 0.36142 0.40343 Eigenvalues --- 0.41187 0.42118 0.42728 0.45978 0.46001 Eigenvalues --- 0.47016 0.47343 0.47975 0.48400 0.48676 Eigenvalues --- 0.49818 0.50546 0.51860 0.52420 0.53788 Eigenvalues --- 0.55217 0.55410 0.56759 0.58898 0.59776 Eigenvalues --- 0.62243 0.64853 1.44040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.84754743D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67236 0.18087 0.25858 -0.11181 Iteration 1 RMS(Cart)= 0.00420473 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29639 -0.00002 0.00000 -0.00003 -0.00002 3.29637 R2 3.24237 0.00007 -0.00010 0.00030 0.00020 3.24257 R3 2.53686 -0.00011 0.00005 -0.00031 -0.00025 2.53661 R4 2.55987 0.00020 -0.00003 0.00033 0.00029 2.56017 R5 1.85304 0.00051 -0.00057 0.00141 0.00083 1.85387 R6 2.60896 -0.00010 0.00003 -0.00007 -0.00005 2.60892 R7 2.55671 -0.00011 0.00024 -0.00042 -0.00019 2.55653 R8 2.49311 -0.00009 0.00043 -0.00072 -0.00029 2.49282 R9 2.56054 0.00015 0.00041 -0.00025 0.00016 2.56070 R10 2.49343 0.00006 -0.00011 0.00017 0.00006 2.49349 R11 2.53456 0.00008 -0.00028 0.00052 0.00023 2.53480 R12 2.74643 -0.00031 -0.00006 -0.00054 -0.00060 2.74583 R13 2.45416 -0.00010 0.00003 -0.00017 -0.00014 2.45402 R14 2.60267 -0.00016 0.00036 -0.00063 -0.00027 2.60240 R15 2.18927 -0.00353 0.00130 -0.00342 -0.00212 2.18715 R16 2.04156 0.00010 -0.00000 0.00018 0.00018 2.04174 R17 2.04034 0.00010 -0.00005 0.00024 0.00019 2.04053 R18 2.86530 -0.00020 -0.00027 -0.00010 -0.00037 2.86493 R19 2.05166 -0.00004 -0.00018 0.00020 0.00001 2.05168 R20 2.06551 0.00016 -0.00021 0.00054 0.00034 2.06585 R21 2.94161 0.00022 -0.00025 0.00060 0.00035 2.94196 R22 2.78139 0.00006 -0.00012 0.00022 0.00010 2.78149 R23 2.80512 -0.00002 -0.00008 0.00019 0.00011 2.80523 R24 2.78581 0.00009 0.00021 0.00008 0.00029 2.78610 R25 2.97671 0.00016 -0.00009 0.00049 0.00040 2.97711 R26 2.53844 0.00007 -0.00004 0.00012 0.00009 2.53853 R27 2.04332 0.00006 -0.00002 0.00015 0.00012 2.04344 R28 2.74430 -0.00021 0.00007 -0.00029 -0.00022 2.74408 R29 2.53630 0.00011 -0.00009 0.00005 -0.00004 2.53626 R30 2.05593 0.00008 -0.00008 0.00025 0.00017 2.05610 R31 2.50806 0.00007 -0.00008 -0.00001 -0.00009 2.50797 R32 2.79106 0.00005 -0.00002 0.00013 0.00011 2.79117 R33 2.04982 0.00010 -0.00014 0.00036 0.00023 2.05005 R34 2.57949 0.00001 -0.00008 0.00010 0.00003 2.57951 R35 2.03962 0.00010 -0.00009 0.00029 0.00021 2.03983 R36 2.78648 -0.00002 -0.00002 -0.00003 -0.00006 2.78643 R37 2.64364 -0.00007 0.00006 -0.00019 -0.00013 2.64351 R38 2.64225 -0.00010 0.00017 -0.00033 -0.00016 2.64209 R39 2.61411 0.00008 -0.00018 0.00031 0.00013 2.61424 R40 2.04808 0.00012 -0.00015 0.00041 0.00027 2.04835 R41 2.64186 -0.00003 0.00008 -0.00014 -0.00006 2.64180 R42 2.04791 0.00007 -0.00009 0.00026 0.00017 2.04809 R43 2.64007 -0.00002 0.00002 -0.00004 -0.00003 2.64004 R44 2.71046 0.00002 0.00003 0.00001 0.00003 2.71049 R45 2.61588 0.00010 -0.00020 0.00036 0.00016 2.61604 R46 2.04813 0.00007 -0.00007 0.00023 0.00016 2.04829 R47 2.04569 0.00008 -0.00012 0.00029 0.00017 2.04586 A1 1.55226 -0.00009 0.00052 -0.00081 -0.00029 1.55197 A2 1.87179 0.00015 -0.00008 0.00050 0.00041 1.87221 A3 1.79562 0.00022 0.00115 -0.00087 0.00028 1.79590 A4 1.79452 0.00005 0.00088 -0.00092 -0.00004 1.79448 A5 1.90653 -0.00005 -0.00004 0.00001 -0.00003 1.90650 A6 2.09374 0.00011 0.00008 -0.00024 -0.00016 2.09358 A7 2.28278 -0.00006 -0.00005 0.00022 0.00018 2.28295 A8 1.95560 0.00008 0.00007 0.00008 0.00015 1.95575 A9 2.00031 -0.00013 -0.00131 0.00124 -0.00007 2.00024 A10 2.15769 0.00004 0.00076 -0.00086 -0.00010 2.15759 A11 2.12518 0.00009 0.00055 -0.00038 0.00017 2.12536 A12 1.92775 -0.00008 -0.00067 0.00053 -0.00014 1.92761 A13 2.21087 0.00001 0.00065 -0.00080 -0.00015 2.21072 A14 2.14455 0.00008 0.00002 0.00026 0.00028 2.14484 A15 1.93485 -0.00043 -0.00114 -0.00019 -0.00133 1.93352 A16 1.88702 0.00008 0.00032 -0.00016 0.00016 1.88718 A17 1.90046 0.00014 0.00051 -0.00052 -0.00001 1.90045 A18 1.95720 0.00012 0.00040 -0.00000 0.00040 1.95760 A19 1.87538 0.00014 -0.00010 0.00055 0.00045 1.87582 A20 1.90825 -0.00005 0.00002 0.00032 0.00033 1.90859 A21 1.97038 -0.00014 -0.00021 -0.00062 -0.00083 1.96955 A22 2.01226 0.00002 -0.00100 0.00093 -0.00007 2.01219 A23 2.00103 0.00016 0.00071 0.00028 0.00099 2.00203 A24 2.12880 0.00010 0.00075 -0.00004 0.00071 2.12951 A25 2.10603 -0.00006 -0.00012 -0.00020 -0.00033 2.10570 A26 2.03947 -0.00005 -0.00003 -0.00023 -0.00026 2.03921 A27 2.14936 0.00006 0.00028 -0.00009 0.00019 2.14955 A28 1.93923 -0.00000 -0.00026 0.00033 0.00007 1.93930 A29 2.08428 0.00000 -0.00032 0.00000 -0.00032 2.08396 A30 2.10124 0.00001 0.00048 -0.00016 0.00032 2.10156 A31 2.10342 -0.00006 0.00016 -0.00029 -0.00013 2.10329 A32 2.07989 0.00007 -0.00020 0.00044 0.00024 2.08013 A33 2.09981 -0.00001 0.00004 -0.00015 -0.00011 2.09970 A34 2.11095 -0.00000 0.00018 -0.00015 0.00003 2.11098 A35 2.07373 -0.00002 0.00006 -0.00011 -0.00005 2.07369 A36 2.08243 0.00002 -0.00017 0.00009 -0.00008 2.08234 A37 2.01359 0.00020 -0.00039 0.00085 0.00046 2.01404 A38 2.06946 -0.00009 0.00027 -0.00044 -0.00017 2.06929 A39 2.18005 -0.00010 0.00036 -0.00058 -0.00022 2.17983 A40 2.16071 -0.00028 0.00032 -0.00069 -0.00037 2.16034 A41 2.05977 0.00011 0.00047 -0.00023 0.00024 2.06001 A42 2.12690 -0.00024 -0.00014 -0.00029 -0.00043 2.12647 A43 2.08496 0.00013 -0.00031 0.00043 0.00012 2.08508 A44 2.18732 -0.00003 -0.00012 0.00049 0.00037 2.18769 A45 2.03044 0.00005 -0.00017 0.00034 0.00017 2.03061 A46 2.15573 -0.00007 -0.00026 0.00026 -0.00000 2.15573 A47 1.93466 0.00004 0.00044 -0.00064 -0.00020 1.93447 A48 1.93518 -0.00002 0.00014 -0.00043 -0.00029 1.93489 A49 1.98936 0.00004 -0.00041 0.00058 0.00017 1.98953 A50 2.19601 0.00012 0.00003 0.00029 0.00032 2.19633 A51 2.09757 -0.00016 0.00039 -0.00086 -0.00046 2.09711 A52 1.93481 0.00005 -0.00044 0.00071 0.00026 1.93507 A53 2.10153 0.00000 0.00025 -0.00022 0.00003 2.10157 A54 2.24683 -0.00005 0.00019 -0.00048 -0.00029 2.24654 A55 1.99263 -0.00007 0.00028 -0.00053 -0.00025 1.99238 A56 2.07662 -0.00003 0.00010 -0.00020 -0.00010 2.07652 A57 2.21393 0.00010 -0.00037 0.00073 0.00036 2.21429 A58 2.12178 0.00008 -0.00026 0.00054 0.00029 2.12206 A59 2.08780 -0.00003 0.00009 -0.00019 -0.00010 2.08769 A60 2.07361 -0.00005 0.00017 -0.00035 -0.00018 2.07343 A61 2.10920 0.00004 -0.00011 0.00024 0.00012 2.10932 A62 2.10029 -0.00005 0.00016 -0.00040 -0.00024 2.10005 A63 2.07370 0.00002 -0.00004 0.00016 0.00012 2.07382 A64 2.09131 0.00006 -0.00012 0.00034 0.00022 2.09153 A65 2.10032 0.00003 -0.00015 0.00033 0.00018 2.10050 A66 2.09156 -0.00009 0.00027 -0.00066 -0.00039 2.09116 A67 2.09183 -0.00014 0.00030 -0.00078 -0.00048 2.09135 A68 2.09450 0.00007 -0.00013 0.00034 0.00021 2.09471 A69 2.09686 0.00008 -0.00017 0.00044 0.00027 2.09713 A70 2.09206 0.00009 -0.00020 0.00055 0.00035 2.09241 A71 2.09110 -0.00009 0.00027 -0.00070 -0.00042 2.09068 A72 2.10002 0.00000 -0.00007 0.00015 0.00008 2.10010 A73 2.10837 -0.00000 -0.00004 0.00001 -0.00002 2.10835 A74 2.07390 -0.00005 0.00021 -0.00046 -0.00025 2.07365 A75 2.10092 0.00005 -0.00018 0.00045 0.00027 2.10119 A76 3.14108 -0.00001 -0.00006 -0.00032 -0.00038 3.14070 A77 3.14208 -0.00000 -0.00003 -0.00013 -0.00016 3.14192 D1 0.01374 -0.00010 -0.00123 -0.00165 -0.00287 0.01087 D2 3.13148 -0.00006 -0.00048 -0.00083 -0.00131 3.13017 D3 -0.01282 0.00009 0.00104 0.00178 0.00282 -0.01000 D4 3.13439 0.00003 0.00052 0.00050 0.00102 3.13541 D5 -0.79818 0.00001 0.00176 -0.00144 0.00033 -0.79785 D6 1.76128 0.00002 0.00135 -0.00105 0.00030 1.76158 D7 2.98195 0.00008 0.00133 -0.00064 0.00069 2.98263 D8 -0.00837 -0.00003 -0.00019 -0.00050 -0.00070 -0.00907 D9 3.13334 0.00000 0.00020 -0.00017 0.00003 3.13337 D10 0.00911 0.00002 -0.00023 0.00069 0.00046 0.00956 D11 -3.12644 0.00006 0.00002 0.00154 0.00156 -3.12488 D12 0.00183 -0.00002 -0.00064 0.00034 -0.00031 0.00152 D13 3.12726 -0.00004 -0.00098 -0.00000 -0.00098 3.12628 D14 0.00415 0.00003 0.00052 0.00011 0.00063 0.00479 D15 -3.13755 -0.00000 0.00014 -0.00022 -0.00008 -3.13763 D16 -0.00726 -0.00000 0.00058 -0.00068 -0.00010 -0.00736 D17 3.12857 -0.00004 0.00034 -0.00150 -0.00116 3.12741 D18 -3.13035 0.00002 0.00096 -0.00029 0.00067 -3.12968 D19 0.00547 -0.00001 0.00072 -0.00111 -0.00039 0.00508 D20 -0.89096 0.00002 0.00069 0.00097 0.00165 -0.88931 D21 -3.04294 0.00009 0.00070 0.00120 0.00190 -3.04104 D22 1.16863 0.00002 0.00021 0.00120 0.00141 1.17004 D23 2.23047 -0.00001 0.00027 0.00054 0.00081 2.23128 D24 0.07849 0.00006 0.00028 0.00077 0.00106 0.07955 D25 -1.99312 -0.00001 -0.00020 0.00078 0.00057 -1.99255 D26 -0.01063 0.00007 0.00106 0.00103 0.00208 -0.00855 D27 -3.12985 0.00003 0.00036 0.00024 0.00061 -3.12925 D28 0.00039 0.00000 -0.00023 0.00040 0.00017 0.00056 D29 -3.13882 -0.00002 -0.00041 -0.00022 -0.00064 -3.13946 D30 1.13507 0.00010 0.00242 0.00088 0.00330 1.13837 D31 -1.38043 0.00013 0.00355 0.00012 0.00367 -1.37675 D32 -2.68778 0.00011 0.00322 0.00021 0.00343 -2.68435 D33 -3.03711 -0.00001 0.00230 0.00054 0.00284 -3.03427 D34 0.73058 0.00001 0.00344 -0.00022 0.00322 0.73380 D35 -0.57678 -0.00001 0.00311 -0.00013 0.00298 -0.57380 D36 -0.93972 0.00009 0.00250 0.00129 0.00379 -0.93593 D37 2.82796 0.00011 0.00364 0.00053 0.00417 2.83213 D38 1.52061 0.00009 0.00331 0.00062 0.00393 1.52454 D39 -0.05054 0.00016 0.00163 -0.00012 0.00151 -0.04904 D40 -2.57033 0.00014 0.00174 -0.00026 0.00148 -2.56884 D41 2.45121 0.00009 0.00074 0.00014 0.00088 2.45210 D42 -0.06857 0.00007 0.00086 0.00000 0.00086 -0.06771 D43 0.09794 -0.00001 0.00111 -0.00075 0.00036 0.09830 D44 2.66266 -0.00000 0.00085 -0.00009 0.00076 2.66342 D45 -2.35132 0.00009 0.00064 0.00025 0.00089 -2.35043 D46 0.21340 0.00010 0.00037 0.00092 0.00129 0.21468 D47 -2.88267 -0.00002 -0.00071 0.00086 0.00015 -2.88252 D48 0.27080 -0.00000 -0.00061 0.00131 0.00069 0.27149 D49 -0.29119 0.00002 -0.00063 0.00086 0.00022 -0.29097 D50 2.86228 0.00004 -0.00054 0.00131 0.00077 2.86305 D51 2.27747 0.00005 -0.00062 0.00108 0.00046 2.27792 D52 -0.85225 0.00007 -0.00053 0.00153 0.00100 -0.85125 D53 0.09077 0.00003 0.00056 -0.00017 0.00039 0.09116 D54 3.07272 0.00001 0.00064 -0.00083 -0.00019 3.07253 D55 -2.45996 0.00003 0.00062 -0.00014 0.00048 -2.45948 D56 0.52198 0.00001 0.00069 -0.00080 -0.00010 0.52188 D57 1.26091 0.00001 0.00091 -0.00042 0.00048 1.26139 D58 -2.04034 -0.00001 0.00099 -0.00108 -0.00010 -2.04043 D59 -0.19451 -0.00009 0.00024 -0.00091 -0.00067 -0.19518 D60 -2.55421 -0.00003 -0.00026 0.00036 0.00010 -2.55411 D61 2.32061 -0.00006 -0.00002 -0.00050 -0.00052 2.32009 D62 -0.03909 -0.00001 -0.00053 0.00077 0.00024 -0.03884 D63 3.13680 0.00003 -0.00059 0.00111 0.00052 3.13732 D64 -0.19875 0.00002 -0.00021 0.00012 -0.00009 -0.19885 D65 -0.01681 0.00001 -0.00069 0.00066 -0.00003 -0.01684 D66 2.93083 0.00000 -0.00031 -0.00034 -0.00064 2.93019 D67 -2.82845 0.00002 0.00131 -0.00182 -0.00051 -2.82896 D68 0.51658 -0.00003 0.00011 -0.00094 -0.00083 0.51574 D69 0.50295 0.00003 0.00093 -0.00084 0.00008 0.50303 D70 -2.43521 -0.00002 -0.00028 0.00004 -0.00024 -2.43545 D71 -0.27597 -0.00000 -0.00085 0.00087 0.00002 -0.27595 D72 2.64754 0.00005 0.00042 -0.00004 0.00038 2.64792 D73 2.72800 -0.00001 0.00016 -0.00070 -0.00055 2.72745 D74 -0.24759 -0.00002 0.00001 -0.00003 -0.00001 -0.24761 D75 -0.13130 -0.00000 -0.00112 0.00099 -0.00012 -0.13143 D76 2.98508 0.00004 -0.00034 0.00188 0.00154 2.98662 D77 1.20133 0.00001 -0.00141 0.00151 0.00011 1.20143 D78 -1.96548 0.00005 -0.00063 0.00240 0.00177 -1.96371 D79 -2.72235 -0.00003 -0.00079 0.00017 -0.00062 -2.72297 D80 0.39403 0.00002 -0.00001 0.00105 0.00104 0.39507 D81 0.00997 -0.00008 -0.00070 -0.00163 -0.00233 0.00764 D82 -3.13423 -0.00005 -0.00050 -0.00095 -0.00145 -3.13568 D83 -3.13783 -0.00001 -0.00013 -0.00021 -0.00035 -3.13817 D84 0.00116 0.00001 0.00007 0.00047 0.00054 0.00170 D85 -3.09716 0.00001 0.00014 0.00034 0.00048 -3.09668 D86 0.04453 0.00001 0.00013 0.00032 0.00045 0.04498 D87 0.04716 -0.00001 -0.00007 -0.00037 -0.00044 0.04671 D88 -3.09434 -0.00001 -0.00008 -0.00039 -0.00047 -3.09481 D89 -3.13945 -0.00000 0.00003 -0.00008 -0.00005 -3.13951 D90 0.00517 -0.00000 -0.00002 0.00001 -0.00001 0.00517 D91 0.00204 -0.00000 0.00004 -0.00006 -0.00003 0.00202 D92 -3.13651 0.00000 -0.00001 0.00003 0.00002 -3.13649 D93 3.14005 0.00000 0.00002 0.00003 0.00005 3.14010 D94 -0.00111 0.00000 -0.00005 0.00016 0.00011 -0.00100 D95 -0.00145 0.00000 0.00001 0.00001 0.00002 -0.00143 D96 3.14057 0.00000 -0.00006 0.00014 0.00008 3.14065 D97 -0.00128 -0.00000 -0.00004 0.00005 0.00001 -0.00127 D98 -3.14130 0.00000 -0.00003 0.00007 0.00003 -3.14127 D99 3.13733 -0.00000 0.00000 -0.00004 -0.00004 3.13729 D100 -0.00270 -0.00000 0.00001 -0.00003 -0.00002 -0.00271 D101 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D102 -3.14071 0.00000 0.00001 0.00002 0.00003 -3.14069 D103 3.13992 -0.00000 -0.00001 0.00000 -0.00001 3.13992 D104 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D105 0.00069 -0.00000 0.00004 -0.00007 -0.00002 0.00067 D106 -3.14149 -0.00000 0.00003 -0.00007 -0.00005 -3.14153 D107 3.14129 -0.00000 0.00004 -0.00007 -0.00003 3.14126 D108 -0.00088 -0.00000 0.00002 -0.00008 -0.00006 -0.00094 D109 0.00011 -0.00000 -0.00005 0.00005 0.00000 0.00011 D110 3.14126 -0.00000 0.00002 -0.00008 -0.00006 3.14120 D111 -3.14090 0.00000 -0.00003 0.00006 0.00003 -3.14087 D112 0.00025 -0.00000 0.00004 -0.00007 -0.00003 0.00022 Item Value Threshold Converged? Maximum Force 0.003533 0.000002 NO RMS Force 0.000247 0.000001 NO Maximum Displacement 0.025696 0.000006 NO RMS Displacement 0.004206 0.000004 NO Predicted change in Energy=-8.993725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.659188 5.305151 7.280639 2 9 0 -1.141472 7.910902 3.744966 3 9 0 3.812059 9.715001 3.877789 4 8 0 3.130570 5.690756 4.876697 5 1 0 3.397593 5.427730 3.970095 6 7 0 5.372604 7.353910 0.987100 7 7 0 4.557298 5.963727 2.555687 8 7 0 5.017417 7.102267 3.128589 9 7 0 1.999238 7.552247 8.466486 10 7 0 -0.382167 9.345024 15.470055 11 6 0 4.790165 6.166762 1.272866 12 6 0 5.492768 7.916275 2.174299 13 6 0 4.921257 7.280583 4.567426 14 6 0 3.510529 7.006612 5.050339 15 6 0 2.368642 8.054018 4.899597 16 6 0 1.028588 7.535562 4.526647 17 6 0 0.071721 8.370773 4.089195 18 6 0 0.266589 9.804087 4.216659 19 6 0 1.543623 10.216077 4.189023 20 6 0 2.583225 9.408822 4.359096 21 6 0 3.002798 7.636456 6.279972 22 6 0 2.251165 6.944661 7.346772 23 6 0 1.030605 5.502574 8.864998 24 6 0 1.305160 6.750526 9.345117 25 6 0 0.936171 7.291050 10.666431 26 6 0 0.278151 6.507917 11.620680 27 6 0 -0.063169 7.031289 12.854929 28 6 0 0.252317 8.358877 13.158784 29 6 0 0.910814 9.150222 12.214375 30 6 0 1.247351 8.617103 10.981918 31 6 0 -0.098742 8.905188 14.437693 32 1 0 4.530549 5.432202 0.524283 33 1 0 5.902877 8.892279 2.386913 34 1 0 0.827279 6.477433 4.622269 35 1 0 -0.579744 10.419694 4.514280 36 1 0 3.600791 8.443504 6.689789 37 1 0 0.503078 4.694241 9.348198 38 1 0 0.029239 5.475442 11.403975 39 1 0 -0.572628 6.417074 13.588286 40 1 0 1.155171 10.179458 12.450639 41 1 0 1.757388 9.223109 10.243887 42 1 0 5.247121 8.288509 4.805423 43 1 0 5.581823 6.560903 5.058142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209090 0.000000 3 F 5.971685 5.273508 0.000000 4 O 2.844749 4.945726 4.201999 0.000000 5 H 3.741228 5.178796 4.308247 0.981026 0.000000 6 N 7.589171 7.095721 4.045508 4.787669 4.063139 7 N 5.581930 6.138555 4.046652 2.738093 1.905979 8 N 5.634435 6.242253 2.973309 2.934014 2.477103 9 N 2.563456 5.682028 5.387019 4.199005 5.165898 10 N 9.357041 11.836847 12.333250 11.743603 12.723241 11 C 6.829256 6.658650 4.509137 3.996053 3.124175 12 C 6.898480 6.817637 2.993673 4.223254 3.715845 13 C 4.680273 6.150644 2.762664 2.414489 2.472129 14 C 3.361053 4.915572 2.966676 1.380579 1.916390 15 C 3.705261 3.697912 2.426192 2.483157 2.969866 16 C 3.599564 2.336893 3.594257 2.818540 3.219454 17 C 4.701426 1.342316 3.980172 4.142367 4.442646 18 C 5.618517 2.406092 3.562742 5.055445 5.386694 19 C 5.804191 3.566617 2.343874 4.844566 5.139396 20 C 5.121462 4.061316 1.354783 3.793615 4.082109 21 C 2.870820 4.865855 3.278069 2.402343 3.220227 22 C 1.744364 5.041489 4.705849 2.906355 3.875219 23 C 1.715892 6.060750 7.096005 4.511298 5.437675 24 C 2.544899 6.220463 6.705545 4.941863 5.917679 25 C 3.991257 7.253102 7.760924 6.395104 7.373702 26 C 4.710612 8.124689 9.095398 7.367859 8.332417 27 C 6.084305 9.215632 10.139465 8.697653 9.668947 28 C 6.771787 9.526977 10.032333 9.164942 10.144771 29 C 6.299713 8.802198 8.845048 8.410514 9.381321 30 C 4.983784 7.653671 7.632285 7.027357 7.997582 31 C 8.202073 10.789361 11.289896 10.591208 11.570985 32 H 7.342289 6.977720 5.486766 4.579334 3.627289 33 H 7.404387 7.240875 2.696498 4.912684 4.559168 34 H 3.022127 2.588527 4.465984 2.447191 2.851968 35 H 6.230900 2.683547 4.493290 6.021680 6.405861 36 H 3.737404 5.607558 3.093330 3.329569 4.066069 37 H 2.446344 6.666908 8.129131 5.281200 6.151440 38 H 4.437074 8.121727 9.430115 7.229797 8.161535 39 H 6.782608 9.972264 11.153276 9.493840 10.452323 40 H 7.123328 9.284916 8.987132 9.023039 9.976322 41 H 4.913336 7.236107 6.707521 6.570378 7.513697 42 H 5.282082 6.487008 2.225935 3.351595 3.507504 43 H 4.680115 6.982092 3.804423 2.607435 2.690500 6 7 8 9 10 6 N 0.000000 7 N 2.248956 0.000000 8 N 2.185282 1.355065 0.000000 9 N 8.207324 6.633597 6.148580 0.000000 10 N 15.711076 14.234197 13.656399 7.611512 0.000000 11 C 1.352856 1.319500 2.090579 7.839453 15.440678 12 C 1.319142 2.198410 1.341356 7.206171 14.605934 13 C 3.609408 2.431804 1.453030 4.880028 12.298599 14 C 4.483063 2.899418 2.443969 3.775153 11.366254 15 C 4.982125 3.827982 3.325403 3.620903 10.998556 16 C 5.606413 4.336720 4.248890 4.057680 11.181348 17 C 6.225461 5.316570 5.195361 4.852420 11.431498 18 C 6.519571 5.993111 5.572620 5.112132 11.281425 19 C 5.753730 5.461914 4.784096 5.059670 11.477329 20 C 4.834632 4.360956 3.572064 4.545169 11.500044 21 C 5.806058 4.368614 3.778262 2.407295 9.941570 22 C 7.096217 5.406937 5.046787 1.298610 8.870395 23 C 9.183773 7.242764 7.166595 2.301786 7.770915 24 C 9.314753 7.569135 7.249124 1.377132 6.862460 25 C 10.647786 8.981009 8.573872 2.457253 5.388100 26 C 11.821260 10.038991 9.743178 3.741885 4.827305 27 C 13.057453 11.338553 10.973563 4.876817 3.506282 28 C 13.243005 11.691675 11.175422 5.071493 2.591723 29 C 12.214173 10.804668 10.178891 4.217210 3.508446 30 C 10.886219 9.433850 8.842110 2.833135 4.829965 31 C 14.603444 13.096296 12.542785 6.472039 1.157392 32 H 2.148539 2.099961 3.131863 8.601205 16.211756 33 H 2.146449 3.227304 2.130321 7.348150 14.521548 34 H 5.885801 4.295078 4.492077 4.160134 11.285402 35 H 7.567726 7.076789 6.652344 5.522077 11.010130 36 H 6.070190 4.914774 4.060529 2.552639 9.683478 37 H 10.034644 8.011647 8.053656 3.344265 7.738900 38 H 11.857128 9.951579 9.798494 4.101567 5.628137 39 H 13.964718 12.175381 11.879535 5.842597 3.485717 40 H 12.537272 11.280821 10.549250 4.846459 3.489493 41 H 10.111963 8.807467 8.108836 2.451413 5.648486 42 H 3.933041 3.307836 2.066811 4.949163 12.105349 43 H 4.152833 2.769214 2.082019 5.043262 12.317810 11 12 13 14 15 11 C 0.000000 12 C 2.089744 0.000000 13 C 3.480217 2.541218 0.000000 14 C 4.075797 3.609483 1.516054 0.000000 15 C 4.751703 4.148058 2.687821 1.556820 0.000000 16 C 5.158504 5.060374 3.901223 2.591152 1.484463 17 C 5.920564 5.767248 4.993517 3.822319 2.456202 18 C 6.508363 5.920137 5.306321 4.363947 2.819179 19 C 5.953231 4.994392 4.490960 3.861508 2.420757 20 C 4.990627 3.932745 3.168469 2.666144 1.474341 21 C 5.515958 4.809865 2.596140 1.471900 1.575420 22 C 6.629025 6.181141 3.868720 2.619816 2.689450 23 C 8.497995 8.396566 6.063631 4.792054 4.901492 24 C 8.811769 8.385444 6.015268 4.834703 4.753182 25 C 10.215496 9.657629 7.285526 6.184555 5.990866 26 C 11.293888 10.881628 8.479613 7.339370 7.206493 27 C 12.587551 12.071764 9.674159 8.583912 8.381347 28 C 12.910169 12.178552 9.837334 8.842593 8.531468 29 C 11.986118 11.104957 8.834876 7.916881 7.538761 30 C 10.621742 9.802494 7.511963 6.549755 6.210394 31 C 14.307798 13.514207 11.192047 10.234933 9.888770 32 H 1.080442 3.133534 4.462754 4.899428 5.539958 33 H 3.147646 1.079805 2.883710 4.046345 4.416682 34 H 5.198027 5.461650 4.172375 2.768231 2.222236 35 H 7.578266 6.972663 6.333866 5.354141 3.799720 36 H 5.995100 4.924145 2.756890 2.181881 2.207868 37 H 9.260584 9.313610 7.004659 5.732662 5.878646 38 H 11.215334 10.999761 8.598184 7.404900 7.377587 39 H 13.434723 13.012138 10.597374 9.482419 9.317939 40 H 12.420045 11.381560 9.204995 8.389225 7.937774 41 H 9.950789 8.987721 6.782749 5.912639 5.504711 42 H 4.146032 2.668654 1.085701 2.172325 2.889550 43 H 3.887208 3.187713 1.093201 2.118720 3.546697 16 17 18 19 20 16 C 0.000000 17 C 1.343330 0.000000 18 C 2.413077 1.452105 0.000000 19 C 2.750347 2.362543 1.342132 0.000000 20 C 2.440097 2.730942 2.354427 1.327161 0.000000 21 C 2.642315 3.732283 4.054963 3.627078 2.647090 22 C 3.130009 4.170800 4.681075 4.601538 3.886973 23 C 4.791068 5.652815 6.379169 6.659207 6.162188 24 C 4.889828 5.636602 6.058378 6.217090 5.793133 25 C 6.145346 6.721095 6.954370 7.133133 6.854212 26 C 7.207254 7.761193 8.104591 8.401273 8.152252 27 C 8.414660 8.868512 9.078373 9.371370 9.210604 28 C 8.705988 9.071395 9.058170 9.250582 9.163515 29 C 7.856345 8.205497 8.050220 8.120515 8.035499 30 C 6.548902 6.996601 6.938268 6.984835 6.802437 31 C 10.068545 10.363691 10.266988 10.461885 10.441490 32 H 5.718983 6.420665 7.136412 6.725883 5.857592 33 H 5.493436 6.096894 5.995591 4.899300 3.895693 34 H 1.081344 2.107077 3.397870 3.831228 3.427193 35 H 3.302288 2.191617 1.088040 2.157763 3.324202 36 H 3.481346 4.384372 4.368577 3.691583 2.720186 37 H 5.621087 6.431179 7.245629 7.628269 7.172546 38 H 7.248478 7.867068 8.393510 8.764845 8.463134 39 H 9.269747 9.719303 10.000177 10.356500 10.202348 40 H 8.354392 8.623164 8.290291 8.270824 8.252653 41 H 6.005480 6.438026 6.235984 6.139467 5.945355 42 H 4.294260 5.225372 5.239210 4.220351 2.924150 43 H 4.686618 5.880111 6.283156 5.515679 4.194151 21 22 23 24 25 21 C 0.000000 22 C 1.477022 0.000000 23 C 3.889134 2.423715 0.000000 24 C 3.614134 2.219459 1.365020 0.000000 25 C 4.861202 3.587386 2.540221 1.474514 0.000000 26 C 6.100858 4.727560 3.028314 2.508345 1.398884 27 C 7.279865 5.975235 4.410539 3.777556 2.419850 28 C 7.443460 6.306733 5.215438 4.270752 2.796378 29 C 6.471865 5.509501 4.953586 3.761209 2.419358 30 C 5.113860 4.125409 3.772085 2.483258 1.398135 31 C 8.819164 7.723141 6.626322 5.705072 4.230710 32 H 6.349859 7.350475 9.045557 9.484104 10.919617 33 H 5.014326 6.459754 8.786053 8.610617 9.786855 34 H 2.970555 3.109448 4.358032 4.754812 6.099650 35 H 4.868130 5.302161 6.760181 6.352373 7.066497 36 H 1.084838 2.121237 4.470622 3.897032 4.923620 37 H 4.931454 3.482227 1.079430 2.207182 2.944270 38 H 6.306143 4.853500 2.729445 2.737282 2.159382 39 H 8.226908 6.870856 5.071106 4.652071 3.402579 40 H 6.925151 6.141219 5.894538 4.628643 3.402096 41 H 4.447599 3.718658 4.033848 2.669450 2.141447 42 H 2.763414 4.152124 6.482330 6.205906 7.343748 43 H 3.049762 4.059357 6.027089 6.058379 7.319024 26 27 28 29 30 26 C 0.000000 27 C 1.383397 0.000000 28 C 2.406757 1.397980 0.000000 29 C 2.781099 2.418435 1.397052 0.000000 30 C 2.407495 2.782164 2.407388 1.384349 0.000000 31 C 3.718134 2.453142 1.434332 2.454056 3.719858 32 H 11.931893 13.255344 13.656475 12.790012 11.414251 33 H 11.071820 12.191651 12.175654 11.025709 9.778741 34 H 7.019988 8.299177 8.760280 8.049277 6.723079 35 H 8.157138 9.017459 8.925623 7.945111 6.958301 36 H 6.253009 7.309439 7.284733 6.185182 4.898080 37 H 2.916195 4.252010 5.292731 5.313849 4.314144 38 H 1.083940 2.129429 3.382797 3.864963 3.395875 39 H 2.145589 1.083800 2.153046 3.399755 3.865955 40 H 3.864998 3.399819 2.152006 1.083908 2.146297 41 H 3.384667 3.864717 3.392456 2.145886 1.082623 42 H 8.620261 9.724933 9.733019 8.627786 7.365815 43 H 8.437929 9.637275 9.861883 8.929422 7.622777 31 32 33 34 35 31 C 0.000000 32 H 15.069007 0.000000 33 H 13.462575 4.162308 0.000000 34 H 10.153525 5.621406 6.048967 0.000000 35 H 10.049837 8.179869 6.991643 4.187219 0.000000 36 H 8.598239 6.924295 4.900587 3.979001 5.110289 37 H 6.633041 9.727619 9.759142 5.061549 7.571003 38 H 4.580719 11.774182 11.290785 6.901622 8.502023 39 H 2.671474 14.059892 13.173063 9.074847 9.917591 40 H 2.672910 13.272814 11.201613 8.665788 8.127327 41 H 4.597206 10.795003 8.889689 6.325063 6.302571 42 H 11.033548 5.196165 2.577547 4.780016 6.211206 43 H 11.213406 4.789052 3.560036 4.775211 7.290471 36 37 38 39 40 36 H 0.000000 37 H 5.542557 0.000000 38 H 6.617320 2.249670 0.000000 39 H 8.313429 4.701451 2.453596 0.000000 40 H 6.494766 6.335454 4.948838 4.293607 0.000000 41 H 4.078913 4.783952 4.286877 4.948517 2.479319 42 H 2.507043 7.487424 8.870205 10.700955 8.875194 43 H 3.182915 6.905263 8.501706 10.519568 9.345491 41 42 43 41 H 0.000000 42 H 6.529059 0.000000 43 H 6.971771 1.777784 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3178726 0.0636502 0.0614948 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.9519863765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.002173 -0.001650 0.000919 Rot= 1.000000 0.000039 0.000005 -0.000079 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2493 1720. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838346 A.U. after 9 cycles NFock= 9 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 0.000119197 0.000009312 0.000036406 2 9 -0.000000069 0.000007467 0.000007101 3 9 0.000081150 0.000021215 -0.000004888 4 8 -0.000002059 0.000110307 0.000239427 5 1 0.000021897 0.000022980 -0.000173345 6 7 -0.000109973 -0.000085271 0.000106399 7 7 0.000053312 0.000090749 -0.000114607 8 7 -0.000056086 0.000062529 0.000108838 9 7 0.000003138 -0.000044691 -0.000024669 10 7 0.000199291 -0.000293205 -0.000702669 11 6 0.000018191 -0.000086783 -0.000166527 12 6 0.000087524 -0.000004830 0.000042209 13 6 0.000016871 0.000051282 -0.000003905 14 6 -0.000039247 -0.000263823 0.000052866 15 6 -0.000119537 0.000337678 -0.000193219 16 6 0.000139176 -0.000113527 0.000043895 17 6 -0.000053106 0.000201936 0.000015526 18 6 -0.000020917 -0.000391709 0.000017900 19 6 0.000099851 0.000455034 -0.000047017 20 6 -0.000148746 -0.000358130 0.000075826 21 6 0.000088430 -0.000120275 0.000047830 22 6 -0.000093386 0.000045021 -0.000029087 23 6 -0.000074097 0.000028216 -0.000022564 24 6 0.000045645 -0.000002866 0.000019935 25 6 -0.000000165 -0.000017888 0.000009534 26 6 0.000002854 0.000040547 0.000015369 27 6 0.000024906 0.000002575 -0.000053924 28 6 0.000004581 0.000029994 0.000020717 29 6 -0.000010630 -0.000059158 -0.000024867 30 6 -0.000000152 0.000003894 0.000002137 31 6 -0.000210863 0.000291895 0.000720557 32 1 -0.000005043 -0.000014328 -0.000022949 33 1 -0.000002178 0.000025583 0.000000405 34 1 -0.000023731 0.000000459 0.000020644 35 1 -0.000032117 0.000027136 -0.000039790 36 1 0.000019489 0.000010238 -0.000012950 37 1 -0.000022941 -0.000013087 0.000012099 38 1 -0.000006600 -0.000024495 -0.000013297 39 1 -0.000009019 -0.000002884 0.000017014 40 1 0.000001641 0.000016313 0.000010368 41 1 0.000006404 0.000002987 -0.000010921 42 1 -0.000015579 0.000012016 0.000000198 43 1 0.000022693 -0.000010414 0.000017996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720557 RMS 0.000137261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787002 RMS 0.000068553 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= -8.97D-06 DEPred=-8.99D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 4.2181D-01 4.2342D-02 Trust test= 9.97D-01 RLast= 1.41D-02 DXMaxT set to 2.51D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00852 0.01045 0.01066 0.01106 0.01195 Eigenvalues --- 0.01447 0.01593 0.01632 0.01633 0.01646 Eigenvalues --- 0.01759 0.01802 0.01822 0.01890 0.01999 Eigenvalues --- 0.02104 0.02115 0.02123 0.02173 0.02175 Eigenvalues --- 0.02181 0.02208 0.02209 0.02229 0.02235 Eigenvalues --- 0.02240 0.02267 0.02377 0.02404 0.02480 Eigenvalues --- 0.02515 0.02553 0.02568 0.02660 0.02677 Eigenvalues --- 0.02752 0.02976 0.04550 0.04925 0.05635 Eigenvalues --- 0.06526 0.09158 0.09261 0.11450 0.12732 Eigenvalues --- 0.14062 0.15724 0.15868 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16435 0.17410 0.18820 0.20258 0.20648 Eigenvalues --- 0.21985 0.22635 0.22898 0.23200 0.23322 Eigenvalues --- 0.23534 0.23831 0.24044 0.24382 0.24541 Eigenvalues --- 0.24719 0.24974 0.24987 0.25000 0.25000 Eigenvalues --- 0.25581 0.28667 0.30065 0.30408 0.30749 Eigenvalues --- 0.32369 0.33252 0.33732 0.34373 0.34854 Eigenvalues --- 0.34975 0.35209 0.35323 0.35360 0.35408 Eigenvalues --- 0.35453 0.35475 0.35631 0.35667 0.35818 Eigenvalues --- 0.35856 0.35973 0.35992 0.36010 0.40342 Eigenvalues --- 0.42114 0.42722 0.43971 0.45970 0.46009 Eigenvalues --- 0.47014 0.47324 0.47977 0.48361 0.48912 Eigenvalues --- 0.49744 0.50049 0.51987 0.52185 0.53626 Eigenvalues --- 0.55000 0.55583 0.56702 0.58866 0.60165 Eigenvalues --- 0.62502 0.64797 1.23144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.30530699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59484 -0.13577 -0.14903 -0.37579 0.06574 Iteration 1 RMS(Cart)= 0.00336033 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29637 -0.00003 -0.00004 -0.00013 -0.00017 3.29620 R2 3.24257 0.00001 0.00011 -0.00004 0.00006 3.24263 R3 2.53661 -0.00000 0.00012 0.00003 0.00015 2.53676 R4 2.56017 0.00008 -0.00002 0.00015 0.00012 2.56029 R5 1.85387 0.00016 0.00058 -0.00018 0.00040 1.85427 R6 2.60892 -0.00014 -0.00021 -0.00033 -0.00054 2.60837 R7 2.55653 -0.00007 -0.00026 0.00008 -0.00018 2.55634 R8 2.49282 0.00006 -0.00034 0.00049 0.00015 2.49296 R9 2.56070 0.00010 -0.00053 0.00060 0.00007 2.56077 R10 2.49349 0.00002 0.00016 -0.00007 0.00010 2.49359 R11 2.53480 -0.00002 0.00021 -0.00030 -0.00009 2.53471 R12 2.74583 0.00005 -0.00003 -0.00001 -0.00003 2.74579 R13 2.45402 -0.00004 0.00001 -0.00005 -0.00004 2.45397 R14 2.60240 0.00000 -0.00047 0.00033 -0.00013 2.60227 R15 2.18715 -0.00079 -0.00153 0.00044 -0.00109 2.18606 R16 2.04174 0.00003 0.00003 0.00010 0.00012 2.04186 R17 2.04053 0.00002 0.00009 0.00003 0.00011 2.04065 R18 2.86493 0.00003 0.00012 -0.00021 -0.00009 2.86484 R19 2.05168 0.00001 0.00012 -0.00012 0.00000 2.05168 R20 2.06585 0.00003 0.00027 -0.00009 0.00018 2.06603 R21 2.94196 0.00006 0.00086 0.00018 0.00105 2.94301 R22 2.78149 -0.00002 -0.00002 -0.00034 -0.00037 2.78112 R23 2.80523 -0.00008 -0.00012 -0.00041 -0.00053 2.80470 R24 2.78610 -0.00012 -0.00043 -0.00021 -0.00064 2.78546 R25 2.97711 0.00010 0.00052 0.00049 0.00100 2.97812 R26 2.53853 0.00005 0.00004 0.00008 0.00013 2.53865 R27 2.04344 0.00001 0.00003 0.00000 0.00003 2.04348 R28 2.74408 -0.00014 -0.00041 -0.00039 -0.00080 2.74328 R29 2.53626 0.00016 0.00041 0.00026 0.00067 2.53693 R30 2.05610 0.00003 0.00011 0.00004 0.00014 2.05624 R31 2.50797 0.00014 0.00041 0.00021 0.00061 2.50858 R32 2.79117 -0.00001 0.00002 -0.00004 -0.00002 2.79115 R33 2.05005 0.00001 0.00017 -0.00008 0.00009 2.05014 R34 2.57951 -0.00000 0.00010 -0.00008 0.00002 2.57953 R35 2.03983 0.00003 0.00011 0.00002 0.00012 2.03995 R36 2.78643 -0.00001 0.00005 -0.00007 -0.00002 2.78640 R37 2.64351 -0.00002 -0.00007 -0.00000 -0.00007 2.64344 R38 2.64209 -0.00001 -0.00025 0.00013 -0.00012 2.64197 R39 2.61424 -0.00001 0.00024 -0.00021 0.00003 2.61428 R40 2.04835 0.00003 0.00017 -0.00003 0.00014 2.04849 R41 2.64180 0.00000 -0.00009 0.00008 -0.00001 2.64179 R42 2.04809 0.00002 0.00010 -0.00002 0.00008 2.04816 R43 2.64004 -0.00001 -0.00002 -0.00000 -0.00003 2.64002 R44 2.71049 0.00002 -0.00005 0.00009 0.00004 2.71053 R45 2.61604 -0.00000 0.00028 -0.00019 0.00009 2.61613 R46 2.04829 0.00002 0.00007 0.00000 0.00007 2.04836 R47 2.04586 0.00001 0.00015 -0.00007 0.00009 2.04595 A1 1.55197 0.00002 -0.00060 0.00058 -0.00002 1.55195 A2 1.87221 -0.00010 0.00041 -0.00110 -0.00069 1.87151 A3 1.79590 0.00012 -0.00121 0.00172 0.00051 1.79641 A4 1.79448 0.00013 -0.00093 0.00145 0.00053 1.79501 A5 1.90650 -0.00010 0.00012 -0.00036 -0.00024 1.90626 A6 2.09358 0.00013 0.00019 0.00033 0.00052 2.09410 A7 2.28295 -0.00004 -0.00031 0.00003 -0.00028 2.28267 A8 1.95575 0.00002 -0.00007 0.00015 0.00007 1.95583 A9 2.00024 -0.00014 0.00135 -0.00199 -0.00064 1.99960 A10 2.15759 0.00006 -0.00080 0.00105 0.00025 2.15784 A11 2.12536 0.00008 -0.00055 0.00094 0.00039 2.12575 A12 1.92761 -0.00002 0.00066 -0.00081 -0.00015 1.92746 A13 2.21072 0.00000 -0.00070 0.00064 -0.00006 2.21066 A14 2.14484 0.00001 0.00005 0.00015 0.00020 2.14504 A15 1.93352 0.00007 0.00081 -0.00103 -0.00023 1.93330 A16 1.88718 -0.00003 -0.00063 0.00060 -0.00003 1.88715 A17 1.90045 -0.00000 -0.00014 0.00027 0.00012 1.90058 A18 1.95760 -0.00003 -0.00059 0.00032 -0.00028 1.95733 A19 1.87582 -0.00001 0.00048 -0.00017 0.00031 1.87613 A20 1.90859 0.00001 0.00009 0.00003 0.00012 1.90871 A21 1.96955 0.00005 0.00032 -0.00016 0.00015 1.96971 A22 2.01219 0.00001 0.00093 -0.00096 -0.00003 2.01216 A23 2.00203 -0.00002 -0.00029 0.00091 0.00062 2.00264 A24 2.12951 -0.00007 -0.00080 0.00012 -0.00067 2.12883 A25 2.10570 -0.00003 -0.00037 0.00012 -0.00025 2.10545 A26 2.03921 -0.00003 -0.00011 -0.00036 -0.00047 2.03874 A27 2.14955 0.00001 -0.00024 0.00018 -0.00006 2.14949 A28 1.93930 0.00003 0.00040 0.00012 0.00051 1.93981 A29 2.08396 -0.00003 0.00005 -0.00050 -0.00044 2.08351 A30 2.10156 0.00002 -0.00021 0.00062 0.00041 2.10197 A31 2.10329 -0.00005 -0.00036 -0.00017 -0.00053 2.10276 A32 2.08013 0.00004 0.00035 0.00010 0.00045 2.08058 A33 2.09970 0.00001 0.00001 0.00007 0.00008 2.09978 A34 2.11098 -0.00001 -0.00034 0.00013 -0.00021 2.11077 A35 2.07369 -0.00002 -0.00013 -0.00008 -0.00021 2.07348 A36 2.08234 0.00004 0.00037 0.00003 0.00040 2.08274 A37 2.01404 0.00012 0.00096 0.00053 0.00149 2.01553 A38 2.06929 -0.00006 -0.00042 -0.00009 -0.00051 2.06878 A39 2.17983 -0.00006 -0.00062 0.00004 -0.00058 2.17925 A40 2.16034 -0.00027 -0.00127 -0.00095 -0.00222 2.15812 A41 2.06001 -0.00008 -0.00052 0.00014 -0.00038 2.05963 A42 2.12647 -0.00006 -0.00037 -0.00044 -0.00081 2.12566 A43 2.08508 0.00014 0.00090 0.00052 0.00142 2.08650 A44 2.18769 -0.00002 0.00029 -0.00022 0.00007 2.18775 A45 2.03061 -0.00000 0.00015 -0.00010 0.00005 2.03066 A46 2.15573 0.00001 -0.00002 -0.00041 -0.00043 2.15530 A47 1.93447 -0.00004 -0.00065 0.00020 -0.00045 1.93402 A48 1.93489 0.00003 -0.00006 0.00033 0.00027 1.93516 A49 1.98953 -0.00001 0.00048 -0.00048 -0.00000 1.98953 A50 2.19633 -0.00002 0.00006 -0.00006 -0.00000 2.19633 A51 2.09711 0.00003 -0.00054 0.00052 -0.00002 2.09709 A52 1.93507 -0.00003 0.00053 -0.00055 -0.00002 1.93505 A53 2.10157 0.00002 -0.00041 0.00035 -0.00006 2.10151 A54 2.24654 0.00001 -0.00013 0.00020 0.00007 2.24661 A55 1.99238 0.00000 -0.00033 0.00027 -0.00007 1.99231 A56 2.07652 0.00000 -0.00010 0.00010 -0.00001 2.07651 A57 2.21429 -0.00000 0.00044 -0.00037 0.00007 2.21436 A58 2.12206 0.00000 0.00029 -0.00022 0.00007 2.12214 A59 2.08769 -0.00000 -0.00010 0.00006 -0.00004 2.08765 A60 2.07343 0.00000 -0.00019 0.00016 -0.00003 2.07340 A61 2.10932 0.00000 0.00013 -0.00010 0.00003 2.10934 A62 2.10005 -0.00001 -0.00018 0.00008 -0.00010 2.09995 A63 2.07382 0.00001 0.00005 0.00002 0.00007 2.07389 A64 2.09153 0.00001 0.00013 -0.00003 0.00009 2.09162 A65 2.10050 0.00000 0.00019 -0.00010 0.00008 2.10058 A66 2.09116 -0.00002 -0.00031 0.00014 -0.00017 2.09099 A67 2.09135 -0.00003 -0.00033 0.00013 -0.00019 2.09115 A68 2.09471 0.00001 0.00015 -0.00008 0.00007 2.09478 A69 2.09713 0.00002 0.00018 -0.00005 0.00013 2.09726 A70 2.09241 0.00002 0.00020 -0.00006 0.00014 2.09254 A71 2.09068 -0.00002 -0.00029 0.00013 -0.00016 2.09052 A72 2.10010 -0.00000 0.00009 -0.00007 0.00002 2.10012 A73 2.10835 -0.00001 0.00006 -0.00009 -0.00003 2.10832 A74 2.07365 -0.00000 -0.00024 0.00019 -0.00005 2.07360 A75 2.10119 0.00001 0.00018 -0.00009 0.00008 2.10127 A76 3.14070 0.00002 -0.00017 0.00145 0.00128 3.14198 A77 3.14192 0.00001 -0.00004 0.00049 0.00045 3.14237 D1 0.01087 0.00005 0.00002 0.00239 0.00241 0.01327 D2 3.13017 0.00003 -0.00019 0.00137 0.00118 3.13135 D3 -0.01000 -0.00005 0.00018 -0.00263 -0.00245 -0.01244 D4 3.13541 -0.00002 -0.00010 -0.00089 -0.00099 3.13443 D5 -0.79785 -0.00002 -0.00171 -0.00038 -0.00209 -0.79993 D6 1.76158 -0.00005 -0.00133 -0.00182 -0.00315 1.75842 D7 2.98263 -0.00002 -0.00112 -0.00156 -0.00268 2.97996 D8 -0.00907 0.00002 -0.00012 0.00109 0.00097 -0.00810 D9 3.13337 0.00001 -0.00025 0.00058 0.00033 3.13370 D10 0.00956 -0.00003 0.00052 -0.00175 -0.00123 0.00833 D11 -3.12488 0.00000 0.00021 0.00004 0.00025 -3.12463 D12 0.00152 -0.00001 0.00062 -0.00110 -0.00048 0.00104 D13 3.12628 0.00000 0.00059 -0.00057 0.00002 3.12630 D14 0.00479 -0.00001 -0.00031 -0.00001 -0.00032 0.00447 D15 -3.13763 0.00001 -0.00018 0.00049 0.00032 -3.13732 D16 -0.00736 0.00002 -0.00075 0.00189 0.00114 -0.00622 D17 3.12741 -0.00000 -0.00047 0.00019 -0.00028 3.12713 D18 -3.12968 0.00001 -0.00072 0.00128 0.00056 -3.12913 D19 0.00508 -0.00002 -0.00044 -0.00042 -0.00086 0.00422 D20 -0.88931 -0.00002 0.00073 0.00071 0.00144 -0.88787 D21 -3.04104 0.00000 0.00137 0.00058 0.00195 -3.03909 D22 1.17004 0.00001 0.00169 0.00006 0.00176 1.17180 D23 2.23128 -0.00001 0.00070 0.00137 0.00207 2.23335 D24 0.07955 0.00001 0.00134 0.00124 0.00258 0.08213 D25 -1.99255 0.00002 0.00166 0.00072 0.00238 -1.99017 D26 -0.00855 -0.00003 -0.00021 -0.00145 -0.00166 -0.01021 D27 -3.12925 -0.00001 -0.00003 -0.00049 -0.00051 -3.12976 D28 0.00056 -0.00001 0.00036 -0.00065 -0.00030 0.00026 D29 -3.13946 0.00001 0.00020 0.00031 0.00051 -3.13894 D30 1.13837 0.00002 0.00113 -0.00104 0.00009 1.13846 D31 -1.37675 0.00002 0.00004 0.00093 0.00097 -1.37579 D32 -2.68435 0.00003 0.00055 0.00053 0.00108 -2.68327 D33 -3.03427 0.00000 0.00048 -0.00078 -0.00030 -3.03457 D34 0.73380 0.00000 -0.00061 0.00118 0.00058 0.73438 D35 -0.57380 0.00001 -0.00010 0.00079 0.00069 -0.57311 D36 -0.93593 -0.00001 0.00056 -0.00067 -0.00012 -0.93605 D37 2.83213 -0.00001 -0.00054 0.00130 0.00076 2.83289 D38 1.52454 -0.00000 -0.00002 0.00090 0.00088 1.52541 D39 -0.04904 0.00002 -0.00076 0.00203 0.00127 -0.04776 D40 -2.56884 -0.00001 -0.00099 0.00212 0.00114 -2.56771 D41 2.45210 0.00003 0.00014 0.00029 0.00043 2.45252 D42 -0.06771 0.00000 -0.00009 0.00038 0.00029 -0.06742 D43 0.09830 -0.00001 -0.00120 0.00098 -0.00021 0.09809 D44 2.66342 0.00001 -0.00045 0.00112 0.00067 2.66408 D45 -2.35043 -0.00004 -0.00082 -0.00022 -0.00105 -2.35148 D46 0.21468 -0.00003 -0.00008 -0.00009 -0.00017 0.21452 D47 -2.88252 -0.00001 0.00110 0.00040 0.00150 -2.88102 D48 0.27149 -0.00001 0.00118 0.00075 0.00193 0.27342 D49 -0.29097 0.00001 0.00111 0.00037 0.00147 -0.28950 D50 2.86305 0.00001 0.00119 0.00072 0.00190 2.86495 D51 2.27792 0.00005 0.00143 0.00098 0.00241 2.28033 D52 -0.85125 0.00006 0.00151 0.00133 0.00284 -0.84841 D53 0.09116 0.00000 -0.00087 -0.00180 -0.00267 0.08849 D54 3.07253 0.00002 -0.00088 -0.00029 -0.00117 3.07136 D55 -2.45948 -0.00001 -0.00094 -0.00156 -0.00251 -2.46199 D56 0.52188 0.00001 -0.00095 -0.00006 -0.00100 0.52088 D57 1.26139 -0.00004 -0.00137 -0.00177 -0.00314 1.25825 D58 -2.04043 -0.00002 -0.00138 -0.00026 -0.00164 -2.04207 D59 -0.19518 -0.00001 -0.00075 -0.00015 -0.00090 -0.19608 D60 -2.55411 -0.00002 0.00023 -0.00049 -0.00026 -2.55437 D61 2.32009 0.00004 -0.00019 0.00031 0.00012 2.32022 D62 -0.03884 0.00003 0.00080 -0.00003 0.00077 -0.03808 D63 3.13732 0.00000 0.00082 -0.00072 0.00011 3.13742 D64 -0.19885 0.00002 0.00019 -0.00024 -0.00004 -0.19889 D65 -0.01684 0.00000 0.00074 -0.00107 -0.00033 -0.01717 D66 2.93019 0.00001 0.00011 -0.00059 -0.00048 2.92971 D67 -2.82896 0.00001 -0.00194 0.00062 -0.00133 -2.83028 D68 0.51574 -0.00002 -0.00147 -0.00179 -0.00327 0.51248 D69 0.50303 -0.00000 -0.00130 0.00012 -0.00118 0.50185 D70 -2.43545 -0.00004 -0.00083 -0.00229 -0.00312 -2.43858 D71 -0.27595 0.00001 0.00141 0.00012 0.00153 -0.27443 D72 2.64792 0.00004 0.00095 0.00269 0.00364 2.65156 D73 2.72745 0.00002 -0.00023 0.00151 0.00128 2.72873 D74 -0.24761 -0.00000 -0.00022 -0.00011 -0.00033 -0.24794 D75 -0.13143 0.00003 0.00193 0.00223 0.00416 -0.12727 D76 2.98662 0.00001 0.00172 0.00114 0.00286 2.98948 D77 1.20143 0.00004 0.00238 0.00192 0.00430 1.20573 D78 -1.96371 0.00002 0.00217 0.00083 0.00300 -1.96070 D79 -2.72297 0.00002 0.00117 0.00221 0.00338 -2.71959 D80 0.39507 0.00000 0.00097 0.00112 0.00208 0.39716 D81 0.00764 0.00004 -0.00034 0.00244 0.00211 0.00975 D82 -3.13568 0.00003 -0.00017 0.00139 0.00122 -3.13446 D83 -3.13817 0.00001 -0.00003 0.00052 0.00049 -3.13768 D84 0.00170 -0.00001 0.00013 -0.00053 -0.00039 0.00130 D85 -3.09668 -0.00001 -0.00002 -0.00088 -0.00090 -3.09758 D86 0.04498 -0.00001 -0.00003 -0.00076 -0.00080 0.04418 D87 0.04671 0.00000 -0.00020 0.00022 0.00002 0.04673 D88 -3.09481 0.00001 -0.00021 0.00034 0.00013 -3.09468 D89 -3.13951 0.00000 -0.00005 0.00006 0.00001 -3.13950 D90 0.00517 -0.00000 0.00000 -0.00002 -0.00001 0.00515 D91 0.00202 -0.00000 -0.00004 -0.00006 -0.00010 0.00192 D92 -3.13649 -0.00000 0.00001 -0.00013 -0.00012 -3.13662 D93 3.14010 -0.00000 0.00000 -0.00005 -0.00005 3.14005 D94 -0.00100 -0.00000 0.00009 -0.00012 -0.00003 -0.00103 D95 -0.00143 0.00000 -0.00001 0.00007 0.00006 -0.00137 D96 3.14065 0.00000 0.00008 -0.00000 0.00008 3.14073 D97 -0.00127 0.00000 0.00004 0.00003 0.00007 -0.00120 D98 -3.14127 0.00000 0.00004 -0.00002 0.00002 -3.14125 D99 3.13729 0.00000 -0.00001 0.00010 0.00009 3.13738 D100 -0.00271 0.00000 -0.00001 0.00006 0.00005 -0.00267 D101 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D102 -3.14069 -0.00000 -0.00001 -0.00002 -0.00003 -3.14071 D103 3.13992 0.00000 0.00000 0.00005 0.00005 3.13997 D104 -0.00068 0.00000 -0.00001 0.00002 0.00002 -0.00066 D105 0.00067 -0.00000 -0.00005 0.00001 -0.00004 0.00063 D106 -3.14153 -0.00000 -0.00004 0.00000 -0.00003 -3.14157 D107 3.14126 -0.00000 -0.00004 0.00003 -0.00001 3.14125 D108 -0.00094 0.00000 -0.00003 0.00003 -0.00000 -0.00094 D109 0.00011 0.00000 0.00005 -0.00004 0.00001 0.00012 D110 3.14120 0.00000 -0.00004 0.00003 -0.00001 3.14119 D111 -3.14087 -0.00000 0.00004 -0.00004 0.00000 -3.14087 D112 0.00022 0.00000 -0.00005 0.00003 -0.00002 0.00020 Item Value Threshold Converged? Maximum Force 0.000787 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.014812 0.000006 NO RMS Displacement 0.003360 0.000004 NO Predicted change in Energy=-2.621757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666218 5.301500 7.283890 2 9 0 -1.140548 7.910980 3.749353 3 9 0 3.814190 9.713759 3.881453 4 8 0 3.131388 5.689543 4.876027 5 1 0 3.395673 5.428775 3.967740 6 7 0 5.368266 7.357567 0.985711 7 7 0 4.553236 5.966129 2.552610 8 7 0 5.015824 7.102863 3.127200 9 7 0 2.001469 7.550480 8.467309 10 7 0 -0.387272 9.349384 15.465992 11 6 0 4.784678 6.170671 1.269718 12 6 0 5.491814 7.917474 2.173810 13 6 0 4.921956 7.279210 4.566413 14 6 0 3.511876 7.004793 5.050819 15 6 0 2.369932 8.053158 4.901464 16 6 0 1.029679 7.534845 4.530152 17 6 0 0.073287 8.370436 4.092181 18 6 0 0.268941 9.803399 4.217538 19 6 0 1.545992 10.216521 4.190295 20 6 0 2.584610 9.407616 4.361062 21 6 0 3.005842 7.634111 6.281188 22 6 0 2.254590 6.942283 7.348222 23 6 0 1.033824 5.500599 8.866558 24 6 0 1.307448 6.748994 9.346086 25 6 0 0.936664 7.290519 10.666473 26 6 0 0.277641 6.508120 11.620579 27 6 0 -0.065354 7.032500 12.853955 28 6 0 0.249320 8.360428 13.157129 29 6 0 0.908743 9.151004 12.212742 30 6 0 1.247023 8.616894 10.981138 31 6 0 -0.103521 8.907767 14.435130 32 1 0 4.522711 5.437963 0.520047 33 1 0 5.903692 8.892593 2.387373 34 1 0 0.827402 6.477050 4.627601 35 1 0 -0.578025 10.419820 4.511935 36 1 0 3.604430 8.440976 6.690625 37 1 0 0.506138 4.692298 9.349782 38 1 0 0.029231 5.475342 11.404374 39 1 0 -0.575598 6.418848 13.587301 40 1 0 1.152467 10.180557 12.448443 41 1 0 1.757806 9.222379 10.243128 42 1 0 5.247906 8.286922 4.805204 43 1 0 5.583410 6.558925 5.055251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213470 0.000000 3 F 5.971464 5.274171 0.000000 4 O 2.845190 4.945059 4.201156 0.000000 5 H 3.742200 5.175551 4.306238 0.981240 0.000000 6 N 7.589442 7.092859 4.043775 4.787535 4.062495 7 N 5.582259 6.134640 4.044347 2.737958 1.905595 8 N 5.634079 6.240275 2.971464 2.933763 2.476685 9 N 2.563354 5.679906 5.384775 4.199656 5.166387 10 N 9.356761 11.828611 12.328284 11.744053 12.723665 11 C 6.830118 6.654740 4.507381 3.996287 3.123950 12 C 6.898654 6.816935 2.992843 4.223419 3.715591 13 C 4.679300 6.149851 2.761041 2.414339 2.472258 14 C 3.360695 4.915285 2.966025 1.380292 1.915828 15 C 3.707127 3.697437 2.425675 2.483372 2.968395 16 C 3.602233 2.336880 3.594715 2.818147 3.217105 17 C 4.705614 1.342396 3.980361 4.141688 4.439268 18 C 5.623344 2.405640 3.562271 5.054802 5.382953 19 C 5.808805 3.567554 2.343688 4.845331 5.137446 20 C 5.123140 4.060900 1.354848 3.793181 4.079669 21 C 2.870728 4.866147 3.276750 2.402413 3.219863 22 C 1.744273 5.041546 4.704457 2.906868 3.875620 23 C 1.715926 6.060001 7.094534 4.512185 5.438925 24 C 2.544918 6.218225 6.703417 4.942734 5.918637 25 C 3.991280 7.248885 7.758140 6.396031 7.374676 26 C 4.710727 8.120066 9.092709 7.369052 8.333849 27 C 6.084433 9.209861 10.136361 8.698853 9.670339 28 C 6.771970 9.520502 10.028856 9.166056 10.145885 29 C 6.299685 8.795806 8.841306 8.411258 9.381890 30 C 4.983694 7.648367 7.628826 7.027987 7.998034 31 C 8.202278 10.782153 11.286194 10.592358 11.572121 32 H 7.343551 6.972570 5.484841 4.579697 3.627242 33 H 7.404595 7.241538 2.696778 4.913105 4.559140 34 H 3.023475 2.588494 4.466981 2.447495 2.851369 35 H 6.238394 2.681835 4.493059 6.022278 6.402886 36 H 3.736970 5.607744 3.091184 3.329703 4.065838 37 H 2.446390 6.666055 8.127785 5.282132 6.152900 38 H 4.437154 8.117885 9.427854 7.231084 8.163248 39 H 6.782861 9.966486 11.150343 9.495258 10.454051 40 H 7.123324 9.278096 8.983094 9.023681 9.976659 41 H 4.913122 7.231136 6.703810 6.570649 7.513623 42 H 5.280636 6.486023 2.223673 3.351274 3.507295 43 H 4.678926 6.981764 3.802752 2.607750 2.691861 6 7 8 9 10 6 N 0.000000 7 N 2.248455 0.000000 8 N 2.185192 1.355103 0.000000 9 N 8.206513 6.633652 6.148452 0.000000 10 N 15.708982 14.234130 13.655991 7.610763 0.000000 11 C 1.352759 1.319551 2.091088 7.839352 15.439802 12 C 1.319220 2.198219 1.341309 7.205922 14.604661 13 C 3.609260 2.432188 1.453012 4.880556 12.299364 14 C 4.482827 2.899017 2.443724 3.775117 11.365575 15 C 4.980661 3.826176 3.324428 3.619903 10.995073 16 C 5.605161 4.334397 4.247850 4.055345 11.175550 17 C 6.221967 5.312336 5.192937 4.850974 11.425149 18 C 6.513825 5.987638 5.569078 5.112519 11.276722 19 C 5.749153 5.458146 4.781712 5.060442 11.473046 20 C 4.831608 4.357731 3.570028 4.544257 11.495867 21 C 5.805137 4.367939 3.777552 2.407256 9.940624 22 C 7.095703 5.406898 5.046507 1.298587 8.869710 23 C 9.183870 7.243543 7.166854 2.301684 7.770791 24 C 9.314316 7.569632 7.249264 1.377060 6.862023 25 C 10.647101 8.981558 8.574113 2.457176 5.387681 26 C 11.821017 10.040046 9.743797 3.741819 4.827225 27 C 13.056996 11.339587 10.974201 4.876754 3.506326 28 C 13.242083 11.692398 11.175889 5.071534 2.591165 29 C 12.212698 10.804810 10.178904 4.217108 3.507513 30 C 10.884811 9.433858 8.841973 2.832978 4.829221 31 C 14.602412 13.097056 12.543311 6.472101 1.156814 32 H 2.148647 2.100286 3.132458 8.601067 16.210750 33 H 2.146542 3.227263 2.130443 7.348077 14.520165 34 H 5.887115 4.295167 4.492852 4.156205 11.278141 35 H 7.561087 7.071362 6.649123 5.525566 11.007887 36 H 6.068850 4.914089 4.059628 2.553247 9.683282 37 H 10.035020 8.012689 8.054106 3.344246 7.739164 38 H 11.857344 9.952950 9.799313 4.101497 5.628359 39 H 13.964627 12.176793 11.880471 5.842618 3.486113 40 H 12.535409 11.280698 10.549090 4.846395 3.488158 41 H 10.110031 8.806910 8.108234 2.451153 5.647637 42 H 3.932774 3.307994 2.066774 4.949011 12.105225 43 H 4.152743 2.770538 2.082164 5.045356 12.321495 11 12 13 14 15 11 C 0.000000 12 C 2.090155 0.000000 13 C 3.480790 2.540997 0.000000 14 C 4.075844 3.609754 1.516008 0.000000 15 C 4.750193 4.147850 2.687766 1.557373 0.000000 16 C 5.156686 5.060573 3.900832 2.591014 1.484183 17 C 5.916288 5.765914 4.992520 3.822023 2.455642 18 C 6.502171 5.917089 5.305072 4.363849 2.818734 19 C 5.948761 4.992128 4.490701 3.862693 2.421730 20 C 4.987436 3.931467 3.167881 2.666298 1.474001 21 C 5.515501 4.809461 2.595748 1.471707 1.575951 22 C 6.629098 6.181032 3.868698 2.619683 2.689605 23 C 8.498816 8.396894 6.064015 4.791994 4.901297 24 C 8.812111 8.385452 6.015902 4.834693 4.752303 25 C 10.215688 9.657525 7.286523 6.184572 5.989258 26 C 11.294581 10.881880 8.480890 7.339530 7.204952 27 C 12.588094 12.071901 9.675613 8.584071 8.379408 28 C 12.910269 12.178393 9.838850 8.842753 8.529209 29 C 11.985618 11.104337 8.836054 7.916797 7.536254 30 C 10.621237 9.801860 7.512871 6.549589 6.208152 31 C 14.307838 13.514008 11.193712 10.235120 9.886309 32 H 1.080506 3.134018 4.463481 4.899453 5.538097 33 H 3.148048 1.079865 2.883579 4.047038 4.417326 34 H 5.198968 5.463758 4.172838 2.768398 2.222277 35 H 7.571382 6.969327 6.333734 5.355380 3.800430 36 H 5.994456 4.923199 2.756421 2.181777 2.208050 37 H 9.261691 9.314145 7.005154 5.732641 5.878489 38 H 11.216461 11.000324 8.599443 7.405113 7.376439 39 H 13.435661 13.012577 10.599045 9.482737 9.316162 40 H 12.419180 11.380666 9.206154 8.389108 7.935045 41 H 9.949721 8.986628 6.783277 5.912235 5.502285 42 H 4.146415 2.668373 1.085701 2.172091 2.889057 43 H 3.888313 3.186966 1.093296 2.118979 3.547228 16 17 18 19 20 16 C 0.000000 17 C 1.343397 0.000000 18 C 2.413046 1.451681 0.000000 19 C 2.751993 2.363581 1.342486 0.000000 20 C 2.440015 2.730344 2.353628 1.327485 0.000000 21 C 2.642197 3.732801 4.056487 3.629302 2.647573 22 C 3.129386 4.171271 4.682945 4.603830 3.887147 23 C 4.789843 5.652722 6.380636 6.661056 6.161917 24 C 4.887530 5.635224 6.058869 6.217944 5.792226 25 C 6.141888 6.718106 6.953358 7.132577 6.852448 26 C 7.203741 7.758012 8.103330 8.400600 8.150446 27 C 8.410538 8.864422 9.076197 9.369815 9.208297 28 C 8.701453 9.066662 9.055321 9.248273 9.160839 29 C 7.851675 8.200657 8.047251 8.117948 8.032638 30 C 6.544715 6.992576 6.936189 6.983104 6.799985 31 C 10.063680 10.358405 10.263531 10.458985 10.438522 32 H 5.716566 6.415366 7.129027 6.720580 5.853868 33 H 5.494633 6.096937 5.994121 4.898251 3.895767 34 H 1.081361 2.107196 3.397739 3.832917 3.427396 35 H 3.302745 2.190976 1.088116 2.157830 3.324091 36 H 3.481101 4.384730 4.370108 3.693423 2.720532 37 H 5.619876 6.431051 7.247037 7.630114 7.172280 38 H 7.245508 7.864583 8.392863 8.764832 8.461737 39 H 9.265761 9.715300 9.998044 10.355056 10.200154 40 H 8.349504 8.617904 8.286777 8.267597 8.249498 41 H 6.001336 6.434093 6.233942 6.137586 5.942779 42 H 4.293567 5.224180 5.237857 4.219672 2.923417 43 H 4.686643 5.879671 6.282671 5.516059 4.194013 21 22 23 24 25 21 C 0.000000 22 C 1.477013 0.000000 23 C 3.889070 2.423647 0.000000 24 C 3.614080 2.219437 1.365030 0.000000 25 C 4.861098 3.587337 2.540265 1.474501 0.000000 26 C 6.100822 4.727563 3.028455 2.508354 1.398849 27 C 7.279797 5.975230 4.410697 3.777580 2.419854 28 C 7.443420 6.306793 5.215655 4.270878 2.796517 29 C 6.471639 5.509384 4.953589 3.761161 2.419324 30 C 5.113593 4.125238 3.772028 2.483162 1.398072 31 C 8.819132 7.723216 6.626563 5.705217 4.230868 32 H 6.349386 7.350600 9.046574 9.484497 10.919783 33 H 5.014291 6.459852 8.786415 8.610701 9.786803 34 H 2.969637 3.107264 4.354862 4.750632 6.094395 35 H 4.871810 5.306740 6.764579 6.356020 7.068603 36 H 1.084886 2.121459 4.470852 3.897487 4.924216 37 H 4.931435 3.482205 1.079495 2.207285 2.944450 38 H 6.306150 4.853504 2.729534 2.737257 2.159352 39 H 8.226959 6.870957 5.071374 4.652178 3.402643 40 H 6.924913 6.141120 5.894572 4.628635 3.402103 41 H 4.447151 3.718348 4.033700 2.669296 2.141396 42 H 2.762525 4.151499 6.482027 6.205807 7.343985 43 H 3.050050 4.060262 6.028669 6.060631 7.322110 26 27 28 29 30 26 C 0.000000 27 C 1.383415 0.000000 28 C 2.406831 1.397972 0.000000 29 C 2.780969 2.418281 1.397038 0.000000 30 C 2.407388 2.782101 2.407514 1.384397 0.000000 31 C 3.718237 2.453201 1.434351 2.454149 3.720031 32 H 11.932630 13.255873 13.656445 12.789314 11.413595 33 H 11.072049 12.191752 12.175499 11.025161 9.778209 34 H 7.014624 8.293277 8.754093 8.043073 6.717325 35 H 8.158822 9.018097 8.925523 7.944986 6.959305 36 H 6.253631 7.310114 7.285528 6.185842 4.898655 37 H 2.916494 4.252338 5.293111 5.314009 4.314242 38 H 1.084012 2.129548 3.382944 3.864906 3.395806 39 H 2.145689 1.083842 2.152967 3.399611 3.865933 40 H 3.864904 3.399676 2.151925 1.083945 2.146385 41 H 3.384592 3.864700 3.392623 2.146016 1.082668 42 H 8.620732 9.725570 9.733752 8.628245 7.366011 43 H 8.441404 9.641193 9.866020 8.933144 7.625984 31 32 33 34 35 31 C 0.000000 32 H 15.068878 0.000000 33 H 13.462366 4.162750 0.000000 34 H 10.147050 5.622011 6.051627 0.000000 35 H 10.048942 8.171388 6.989910 4.187367 0.000000 36 H 8.599078 6.923681 4.899851 3.978060 5.114239 37 H 6.633447 9.728982 9.759673 5.058413 7.575267 38 H 4.580900 11.775454 11.291289 6.896749 8.504254 39 H 2.671402 14.060868 13.173421 9.069070 9.918167 40 H 2.672906 13.271676 11.200809 8.659516 8.126500 41 H 4.597434 10.793739 8.888758 6.319543 6.303692 42 H 11.034432 5.196637 2.577363 4.779962 6.211017 43 H 11.217859 4.790586 3.558956 4.775898 7.291433 36 37 38 39 40 36 H 0.000000 37 H 5.542844 0.000000 38 H 6.617890 2.249877 0.000000 39 H 8.314191 4.701882 2.453812 0.000000 40 H 6.495439 6.335648 4.948818 4.293444 0.000000 41 H 4.079324 4.783970 4.286812 4.948541 2.479507 42 H 2.505905 7.487248 8.870660 10.701782 8.875674 43 H 3.183226 6.906952 8.504964 10.523729 9.349265 41 42 43 41 H 0.000000 42 H 6.528928 0.000000 43 H 6.974475 1.777937 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180505 0.0636658 0.0615056 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.1081671763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.005444 -0.003120 0.002393 Rot= 1.000000 0.000061 0.000009 -0.000157 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1162 226. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838585 A.U. after 10 cycles NFock= 10 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 -0.000120751 0.000060928 -0.000066171 2 9 0.000032671 0.000020747 0.000010872 3 9 0.000056751 0.000028276 0.000000749 4 8 0.000010272 -0.000011307 0.000077049 5 1 0.000003393 -0.000023124 -0.000026163 6 7 0.000139378 0.000009668 0.000000234 7 7 -0.000057750 -0.000077012 0.000035823 8 7 0.000047845 -0.000021853 -0.000076469 9 7 -0.000041128 0.000035421 -0.000053045 10 7 -0.000184110 0.000208652 0.000572465 11 6 -0.000020981 0.000126851 0.000083789 12 6 -0.000097370 0.000020803 -0.000126968 13 6 0.000072455 -0.000022570 -0.000002109 14 6 -0.000049678 -0.000046313 0.000066526 15 6 -0.000035812 0.000136419 -0.000073175 16 6 0.000096627 -0.000030022 0.000034848 17 6 -0.000087070 0.000056700 -0.000020069 18 6 -0.000049872 -0.000139023 0.000008045 19 6 0.000071356 0.000184167 -0.000059565 20 6 -0.000120029 -0.000158592 0.000101966 21 6 0.000069539 -0.000067854 -0.000014183 22 6 0.000066646 0.000022707 0.000032872 23 6 0.000102866 -0.000097836 0.000071116 24 6 -0.000078226 0.000003790 -0.000028263 25 6 -0.000022025 -0.000022014 -0.000001677 26 6 -0.000018505 -0.000031978 0.000028819 27 6 -0.000001939 -0.000023116 -0.000022137 28 6 -0.000015795 -0.000047957 -0.000034370 29 6 0.000012687 0.000005569 -0.000017284 30 6 0.000012804 0.000067140 0.000032508 31 6 0.000210696 -0.000163307 -0.000566724 32 1 0.000005891 0.000013957 0.000030669 33 1 -0.000008754 -0.000023888 -0.000006140 34 1 -0.000004259 0.000015953 0.000025575 35 1 -0.000005549 -0.000006433 -0.000006980 36 1 0.000012080 -0.000024646 -0.000022121 37 1 0.000021073 0.000015241 0.000004662 38 1 0.000003120 0.000020076 0.000008615 39 1 0.000002952 -0.000003636 -0.000014087 40 1 0.000002195 -0.000002853 -0.000008098 41 1 -0.000010751 -0.000003815 0.000020629 42 1 0.000014469 -0.000021193 -0.000008901 43 1 -0.000037413 0.000017280 0.000006868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572465 RMS 0.000095433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634937 RMS 0.000052391 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.39D-06 DEPred=-2.62D-06 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 4.2181D-01 4.9924D-02 Trust test= 9.12D-01 RLast= 1.66D-02 DXMaxT set to 2.51D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00553 0.01034 0.01068 0.01106 0.01168 Eigenvalues --- 0.01447 0.01583 0.01632 0.01644 0.01660 Eigenvalues --- 0.01713 0.01802 0.01847 0.01894 0.01985 Eigenvalues --- 0.02115 0.02123 0.02126 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02229 0.02235 0.02240 Eigenvalues --- 0.02258 0.02321 0.02393 0.02420 0.02470 Eigenvalues --- 0.02542 0.02555 0.02584 0.02659 0.02749 Eigenvalues --- 0.02932 0.03389 0.04512 0.04954 0.05648 Eigenvalues --- 0.06531 0.09147 0.09245 0.11250 0.12728 Eigenvalues --- 0.13012 0.15728 0.15926 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16037 Eigenvalues --- 0.16515 0.17209 0.17904 0.20293 0.20749 Eigenvalues --- 0.21994 0.22715 0.22915 0.23211 0.23336 Eigenvalues --- 0.23786 0.23972 0.24087 0.24486 0.24581 Eigenvalues --- 0.24942 0.24981 0.24993 0.25000 0.25280 Eigenvalues --- 0.25646 0.29117 0.30284 0.30404 0.30886 Eigenvalues --- 0.32219 0.33226 0.33742 0.34396 0.34855 Eigenvalues --- 0.34973 0.35225 0.35308 0.35364 0.35422 Eigenvalues --- 0.35454 0.35474 0.35585 0.35658 0.35734 Eigenvalues --- 0.35826 0.35973 0.35991 0.36097 0.40342 Eigenvalues --- 0.42131 0.42722 0.43610 0.45977 0.46052 Eigenvalues --- 0.47042 0.47746 0.47999 0.48544 0.48796 Eigenvalues --- 0.49874 0.50325 0.51726 0.52039 0.53573 Eigenvalues --- 0.54770 0.55621 0.56699 0.58768 0.59938 Eigenvalues --- 0.62532 0.64829 1.34273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.73579222D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98662 0.69432 -0.35975 -0.11413 -0.20589 RFO-DIIS coefs: -0.00117 Iteration 1 RMS(Cart)= 0.00149556 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29620 0.00000 -0.00004 -0.00002 -0.00005 3.29614 R2 3.24263 -0.00001 0.00008 -0.00012 -0.00003 3.24260 R3 2.53676 -0.00004 0.00009 0.00003 0.00012 2.53688 R4 2.56029 0.00006 -0.00000 0.00000 0.00000 2.56030 R5 1.85427 0.00003 0.00040 -0.00045 -0.00006 1.85421 R6 2.60837 0.00002 -0.00018 -0.00000 -0.00018 2.60819 R7 2.55634 0.00000 -0.00015 0.00015 -0.00001 2.55634 R8 2.49296 -0.00010 -0.00019 0.00026 0.00007 2.49303 R9 2.56077 -0.00004 -0.00031 0.00024 -0.00006 2.56071 R10 2.49359 -0.00001 0.00011 -0.00009 0.00001 2.49360 R11 2.53471 0.00006 0.00012 -0.00017 -0.00005 2.53465 R12 2.74579 0.00005 -0.00018 0.00031 0.00013 2.74592 R13 2.45397 -0.00001 -0.00000 0.00002 0.00002 2.45399 R14 2.60227 0.00005 -0.00032 0.00037 0.00004 2.60231 R15 2.18606 0.00063 -0.00117 0.00150 0.00032 2.18638 R16 2.04186 -0.00003 0.00005 -0.00008 -0.00004 2.04183 R17 2.04065 -0.00003 0.00008 -0.00012 -0.00003 2.04062 R18 2.86484 0.00008 -0.00008 0.00018 0.00010 2.86494 R19 2.05168 -0.00002 0.00005 -0.00009 -0.00005 2.05163 R20 2.06603 -0.00003 0.00021 -0.00026 -0.00005 2.06598 R21 2.94301 0.00008 0.00074 -0.00018 0.00056 2.94357 R22 2.78112 -0.00004 -0.00004 -0.00022 -0.00026 2.78086 R23 2.80470 -0.00006 -0.00012 -0.00021 -0.00032 2.80438 R24 2.78546 -0.00006 -0.00025 -0.00013 -0.00038 2.78508 R25 2.97812 -0.00002 0.00048 -0.00016 0.00031 2.97843 R26 2.53865 0.00004 0.00003 0.00002 0.00005 2.53870 R27 2.04348 -0.00001 0.00004 -0.00007 -0.00003 2.04345 R28 2.74328 -0.00006 -0.00037 0.00001 -0.00037 2.74291 R29 2.53693 0.00010 0.00032 0.00005 0.00038 2.53731 R30 2.05624 -0.00000 0.00009 -0.00008 0.00001 2.05625 R31 2.50858 0.00007 0.00032 0.00003 0.00035 2.50893 R32 2.79115 -0.00002 0.00004 -0.00009 -0.00005 2.79110 R33 2.05014 -0.00002 0.00013 -0.00018 -0.00004 2.05010 R34 2.57953 0.00001 0.00006 -0.00005 0.00001 2.57954 R35 2.03995 -0.00002 0.00009 -0.00012 -0.00003 2.03992 R36 2.78640 0.00000 0.00003 -0.00001 0.00001 2.78642 R37 2.64344 0.00001 -0.00006 0.00007 0.00002 2.64346 R38 2.64197 0.00005 -0.00019 0.00022 0.00003 2.64200 R39 2.61428 -0.00004 0.00017 -0.00022 -0.00005 2.61423 R40 2.04849 -0.00002 0.00014 -0.00018 -0.00004 2.04844 R41 2.64179 0.00002 -0.00006 0.00009 0.00002 2.64181 R42 2.04816 -0.00001 0.00008 -0.00010 -0.00003 2.04814 R43 2.64002 -0.00000 -0.00002 0.00001 -0.00001 2.64001 R44 2.71053 0.00002 -0.00003 0.00005 0.00002 2.71055 R45 2.61613 -0.00005 0.00020 -0.00024 -0.00004 2.61609 R46 2.04836 -0.00000 0.00006 -0.00008 -0.00002 2.04834 R47 2.04595 -0.00002 0.00012 -0.00015 -0.00003 2.04591 A1 1.55195 0.00002 -0.00038 0.00048 0.00009 1.55204 A2 1.87151 0.00003 0.00035 -0.00051 -0.00016 1.87136 A3 1.79641 -0.00007 -0.00060 0.00058 -0.00002 1.79639 A4 1.79501 -0.00010 -0.00055 0.00055 -0.00000 1.79500 A5 1.90626 0.00003 0.00015 -0.00011 0.00004 1.90630 A6 2.09410 -0.00003 0.00001 0.00011 0.00012 2.09423 A7 2.28267 0.00001 -0.00017 0.00001 -0.00016 2.28251 A8 1.95583 -0.00002 -0.00001 -0.00002 -0.00003 1.95580 A9 1.99960 0.00011 0.00073 -0.00073 -0.00000 1.99960 A10 2.15784 -0.00004 -0.00045 0.00049 0.00004 2.15788 A11 2.12575 -0.00007 -0.00028 0.00024 -0.00004 2.12571 A12 1.92746 0.00003 0.00027 -0.00029 -0.00002 1.92744 A13 2.21066 -0.00001 -0.00039 0.00040 0.00001 2.21067 A14 2.14504 -0.00001 0.00012 -0.00010 0.00002 2.14505 A15 1.93330 0.00005 -0.00007 0.00019 0.00012 1.93341 A16 1.88715 -0.00004 -0.00014 0.00008 -0.00007 1.88708 A17 1.90058 0.00002 -0.00013 0.00029 0.00015 1.90073 A18 1.95733 0.00001 -0.00016 0.00011 -0.00005 1.95728 A19 1.87613 -0.00005 0.00036 -0.00047 -0.00011 1.87602 A20 1.90871 0.00001 0.00016 -0.00019 -0.00004 1.90867 A21 1.96971 -0.00001 -0.00005 0.00022 0.00017 1.96988 A22 2.01216 -0.00000 0.00038 -0.00033 0.00005 2.01221 A23 2.00264 -0.00003 0.00023 -0.00028 -0.00006 2.00258 A24 2.12883 0.00002 -0.00027 -0.00001 -0.00028 2.12856 A25 2.10545 0.00003 -0.00028 0.00026 -0.00002 2.10543 A26 2.03874 -0.00004 -0.00020 -0.00008 -0.00028 2.03846 A27 2.14949 0.00005 0.00005 0.00015 0.00020 2.14970 A28 1.93981 0.00000 0.00027 -0.00003 0.00024 1.94005 A29 2.08351 -0.00004 -0.00009 -0.00014 -0.00023 2.08328 A30 2.10197 0.00004 -0.00006 0.00012 0.00006 2.10203 A31 2.10276 0.00001 -0.00026 0.00015 -0.00012 2.10264 A32 2.08058 -0.00001 0.00026 -0.00018 0.00008 2.08066 A33 2.09978 -0.00000 -0.00000 0.00004 0.00004 2.09981 A34 2.11077 0.00001 -0.00024 0.00014 -0.00010 2.11067 A35 2.07348 -0.00001 -0.00011 0.00001 -0.00010 2.07338 A36 2.08274 -0.00000 0.00026 -0.00006 0.00020 2.08294 A37 2.01553 0.00004 0.00077 -0.00015 0.00062 2.01615 A38 2.06878 -0.00003 -0.00030 0.00005 -0.00025 2.06853 A39 2.17925 -0.00001 -0.00046 0.00022 -0.00023 2.17902 A40 2.15812 -0.00010 -0.00105 0.00008 -0.00097 2.15715 A41 2.05963 -0.00002 -0.00021 0.00001 -0.00020 2.05943 A42 2.12566 -0.00004 -0.00046 0.00006 -0.00040 2.12526 A43 2.08650 0.00006 0.00070 0.00003 0.00073 2.08723 A44 2.18775 -0.00005 0.00029 -0.00035 -0.00006 2.18769 A45 2.03066 0.00001 0.00008 -0.00017 -0.00009 2.03057 A46 2.15530 -0.00005 -0.00014 -0.00028 -0.00042 2.15488 A47 1.93402 -0.00000 -0.00043 0.00035 -0.00007 1.93394 A48 1.93516 0.00004 -0.00006 0.00034 0.00029 1.93545 A49 1.98953 0.00000 0.00029 -0.00032 -0.00003 1.98950 A50 2.19633 -0.00007 0.00012 -0.00028 -0.00015 2.19618 A51 2.09709 0.00006 -0.00041 0.00059 0.00018 2.09728 A52 1.93505 -0.00002 0.00035 -0.00043 -0.00008 1.93497 A53 2.10151 0.00002 -0.00027 0.00026 -0.00001 2.10150 A54 2.24661 0.00000 -0.00008 0.00018 0.00010 2.24671 A55 1.99231 0.00002 -0.00023 0.00030 0.00007 1.99238 A56 2.07651 0.00001 -0.00007 0.00010 0.00003 2.07654 A57 2.21436 -0.00002 0.00030 -0.00040 -0.00010 2.21426 A58 2.12214 -0.00002 0.00020 -0.00028 -0.00008 2.12206 A59 2.08765 0.00001 -0.00007 0.00010 0.00003 2.08768 A60 2.07340 0.00001 -0.00013 0.00019 0.00005 2.07345 A61 2.10934 -0.00001 0.00009 -0.00013 -0.00004 2.10930 A62 2.09995 0.00001 -0.00014 0.00018 0.00005 2.10000 A63 2.07389 0.00000 0.00004 -0.00005 -0.00001 2.07388 A64 2.09162 -0.00000 0.00010 -0.00013 -0.00003 2.09159 A65 2.10058 -0.00001 0.00014 -0.00018 -0.00004 2.10054 A66 2.09099 0.00001 -0.00023 0.00030 0.00007 2.09106 A67 2.09115 0.00002 -0.00025 0.00033 0.00009 2.09124 A68 2.09478 0.00001 0.00011 -0.00012 -0.00001 2.09477 A69 2.09726 -0.00003 0.00013 -0.00021 -0.00008 2.09718 A70 2.09254 -0.00001 0.00015 -0.00022 -0.00006 2.09248 A71 2.09052 0.00001 -0.00022 0.00030 0.00008 2.09060 A72 2.10012 -0.00000 0.00007 -0.00008 -0.00002 2.10011 A73 2.10832 -0.00001 0.00004 -0.00005 -0.00001 2.10831 A74 2.07360 0.00001 -0.00017 0.00024 0.00007 2.07367 A75 2.10127 -0.00001 0.00013 -0.00020 -0.00007 2.10121 A76 3.14198 -0.00009 -0.00021 -0.00200 -0.00221 3.13977 A77 3.14237 -0.00002 -0.00009 -0.00040 -0.00048 3.14188 D1 0.01327 -0.00008 -0.00099 -0.00022 -0.00121 0.01206 D2 3.13135 -0.00006 -0.00061 -0.00043 -0.00104 3.13031 D3 -0.01244 0.00009 0.00109 0.00018 0.00127 -0.01118 D4 3.13443 0.00003 0.00031 0.00016 0.00046 3.13489 D5 -0.79993 -0.00001 -0.00094 0.00010 -0.00084 -0.80077 D6 1.75842 0.00002 -0.00094 -0.00008 -0.00101 1.75741 D7 2.97996 -0.00001 -0.00070 -0.00026 -0.00096 2.97900 D8 -0.00810 -0.00005 -0.00030 -0.00021 -0.00050 -0.00860 D9 3.13370 -0.00001 -0.00013 -0.00001 -0.00014 3.13355 D10 0.00833 0.00006 0.00043 0.00019 0.00062 0.00895 D11 -3.12463 0.00000 0.00043 -0.00054 -0.00011 -3.12474 D12 0.00104 0.00002 0.00023 -0.00001 0.00022 0.00126 D13 3.12630 0.00001 -0.00001 0.00033 0.00032 3.12662 D14 0.00447 0.00002 0.00005 0.00013 0.00018 0.00465 D15 -3.13732 -0.00002 -0.00012 -0.00006 -0.00017 -3.13749 D16 -0.00622 -0.00005 -0.00044 -0.00012 -0.00056 -0.00678 D17 3.12713 0.00000 -0.00044 0.00059 0.00014 3.12727 D18 -3.12913 -0.00004 -0.00017 -0.00051 -0.00068 -3.12981 D19 0.00422 0.00001 -0.00017 0.00019 0.00002 0.00424 D20 -0.88787 0.00002 0.00153 -0.00039 0.00114 -0.88673 D21 -3.03909 -0.00000 0.00187 -0.00070 0.00117 -3.03792 D22 1.17180 0.00001 0.00184 -0.00068 0.00117 1.17296 D23 2.23335 0.00002 0.00123 0.00003 0.00127 2.23462 D24 0.08213 -0.00001 0.00158 -0.00028 0.00130 0.08342 D25 -1.99017 0.00000 0.00155 -0.00025 0.00130 -1.98887 D26 -0.01021 0.00006 0.00060 0.00020 0.00080 -0.00941 D27 -3.12976 0.00004 0.00023 0.00041 0.00064 -3.12912 D28 0.00026 0.00001 0.00027 -0.00006 0.00021 0.00048 D29 -3.13894 -0.00001 -0.00009 -0.00010 -0.00020 -3.13914 D30 1.13846 0.00003 0.00047 -0.00014 0.00033 1.13879 D31 -1.37579 0.00001 0.00022 0.00016 0.00038 -1.37541 D32 -2.68327 0.00001 0.00043 0.00002 0.00045 -2.68282 D33 -3.03457 0.00003 0.00013 0.00017 0.00029 -3.03427 D34 0.73438 0.00001 -0.00013 0.00047 0.00034 0.73472 D35 -0.57311 0.00001 0.00009 0.00033 0.00041 -0.57269 D36 -0.93605 0.00001 0.00046 -0.00031 0.00015 -0.93590 D37 2.83289 -0.00001 0.00021 -0.00001 0.00019 2.83309 D38 1.52541 -0.00001 0.00042 -0.00015 0.00026 1.52568 D39 -0.04776 -0.00001 0.00020 -0.00006 0.00015 -0.04762 D40 -2.56771 -0.00003 -0.00009 -0.00013 -0.00022 -2.56792 D41 2.45252 0.00001 0.00031 -0.00018 0.00013 2.45266 D42 -0.06742 -0.00002 0.00003 -0.00026 -0.00023 -0.06765 D43 0.09809 -0.00003 -0.00052 0.00002 -0.00050 0.09759 D44 2.66408 -0.00002 0.00010 -0.00024 -0.00014 2.66395 D45 -2.35148 -0.00002 -0.00038 -0.00033 -0.00070 -2.35218 D46 0.21452 -0.00001 0.00025 -0.00059 -0.00034 0.21418 D47 -2.88102 -0.00002 0.00067 0.00004 0.00071 -2.88031 D48 0.27342 -0.00002 0.00084 0.00002 0.00086 0.27428 D49 -0.28950 0.00002 0.00088 0.00017 0.00105 -0.28845 D50 2.86495 0.00002 0.00104 0.00016 0.00120 2.86615 D51 2.28033 0.00004 0.00105 0.00014 0.00119 2.28152 D52 -0.84841 0.00004 0.00122 0.00012 0.00134 -0.84707 D53 0.08849 -0.00001 -0.00069 -0.00087 -0.00156 0.08693 D54 3.07136 -0.00001 -0.00052 -0.00019 -0.00071 3.07064 D55 -2.46199 -0.00002 -0.00082 -0.00092 -0.00174 -2.46373 D56 0.52088 -0.00002 -0.00065 -0.00024 -0.00090 0.51998 D57 1.25825 -0.00001 -0.00099 -0.00079 -0.00178 1.25647 D58 -2.04207 -0.00001 -0.00082 -0.00011 -0.00093 -2.04300 D59 -0.19608 -0.00000 -0.00080 0.00032 -0.00048 -0.19656 D60 -2.55437 -0.00001 0.00002 -0.00039 -0.00036 -2.55473 D61 2.32022 -0.00000 -0.00050 0.00022 -0.00028 2.31994 D62 -0.03808 -0.00001 0.00032 -0.00048 -0.00016 -0.03824 D63 3.13742 -0.00000 0.00057 -0.00066 -0.00009 3.13733 D64 -0.19889 0.00000 0.00002 -0.00017 -0.00014 -0.19903 D65 -0.01717 -0.00000 0.00040 -0.00065 -0.00025 -0.01741 D66 2.92971 -0.00000 -0.00014 -0.00015 -0.00030 2.92941 D67 -2.83028 -0.00001 -0.00138 0.00064 -0.00074 -2.83103 D68 0.51248 -0.00001 -0.00140 -0.00002 -0.00142 0.51105 D69 0.50185 -0.00001 -0.00084 0.00014 -0.00070 0.50115 D70 -2.43858 -0.00001 -0.00085 -0.00052 -0.00138 -2.43995 D71 -0.27443 0.00000 0.00103 -0.00024 0.00078 -0.27364 D72 2.65156 -0.00000 0.00108 0.00044 0.00152 2.65308 D73 2.72873 0.00002 -0.00003 0.00099 0.00096 2.72970 D74 -0.24794 0.00001 -0.00023 0.00029 0.00006 -0.24788 D75 -0.12727 -0.00001 0.00123 0.00010 0.00133 -0.12594 D76 2.98948 0.00002 0.00165 -0.00014 0.00151 2.99099 D77 1.20573 -0.00000 0.00157 -0.00023 0.00134 1.20707 D78 -1.96070 0.00002 0.00198 -0.00047 0.00152 -1.95919 D79 -2.71959 -0.00001 0.00061 0.00048 0.00108 -2.71851 D80 0.39716 0.00001 0.00102 0.00024 0.00126 0.39842 D81 0.00975 -0.00007 -0.00101 -0.00011 -0.00112 0.00862 D82 -3.13446 -0.00005 -0.00062 -0.00006 -0.00068 -3.13513 D83 -3.13768 -0.00001 -0.00015 -0.00009 -0.00024 -3.13792 D84 0.00130 0.00001 0.00024 -0.00003 0.00021 0.00151 D85 -3.09758 0.00001 0.00013 -0.00004 0.00008 -3.09750 D86 0.04418 0.00001 0.00011 -0.00006 0.00005 0.04423 D87 0.04673 -0.00001 -0.00028 -0.00010 -0.00038 0.04635 D88 -3.09468 -0.00001 -0.00030 -0.00011 -0.00042 -3.09510 D89 -3.13950 -0.00000 -0.00004 0.00002 -0.00002 -3.13951 D90 0.00515 -0.00000 -0.00001 -0.00004 -0.00004 0.00511 D91 0.00192 0.00000 -0.00002 0.00004 0.00002 0.00194 D92 -3.13662 0.00000 0.00001 -0.00002 -0.00001 -3.13662 D93 3.14005 0.00000 0.00002 0.00002 0.00003 3.14008 D94 -0.00103 0.00000 0.00008 -0.00005 0.00003 -0.00100 D95 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D96 3.14073 -0.00000 0.00006 -0.00007 -0.00000 3.14073 D97 -0.00120 -0.00000 0.00002 -0.00004 -0.00002 -0.00123 D98 -3.14125 -0.00000 0.00003 -0.00004 -0.00001 -3.14126 D99 3.13738 -0.00000 -0.00002 0.00002 0.00000 3.13738 D100 -0.00267 -0.00000 -0.00001 0.00002 0.00001 -0.00266 D101 -0.00009 0.00000 0.00001 0.00001 0.00001 -0.00007 D102 -3.14071 0.00000 0.00000 0.00003 0.00003 -3.14068 D103 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D104 -0.00066 0.00000 -0.00000 0.00003 0.00002 -0.00064 D105 0.00063 0.00000 -0.00003 0.00003 0.00000 0.00063 D106 -3.14157 -0.00000 -0.00003 0.00003 -0.00000 -3.14157 D107 3.14125 -0.00000 -0.00002 0.00001 -0.00001 3.14124 D108 -0.00094 -0.00000 -0.00003 0.00001 -0.00002 -0.00096 D109 0.00012 -0.00000 0.00003 -0.00004 -0.00001 0.00011 D110 3.14119 -0.00000 -0.00004 0.00004 -0.00001 3.14118 D111 -3.14087 -0.00000 0.00003 -0.00003 -0.00001 -3.14088 D112 0.00020 0.00000 -0.00004 0.00004 -0.00000 0.00020 Item Value Threshold Converged? Maximum Force 0.000635 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.006763 0.000006 NO RMS Displacement 0.001495 0.000004 NO Predicted change in Energy=-1.330155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.667696 5.301256 7.284517 2 9 0 -1.140240 7.911518 3.750970 3 9 0 3.815216 9.713859 3.883530 4 8 0 3.131148 5.689212 4.876465 5 1 0 3.394125 5.428713 3.967755 6 7 0 5.368038 7.357592 0.984972 7 7 0 4.550771 5.966811 2.551294 8 7 0 5.015141 7.102550 3.126338 9 7 0 2.001610 7.550747 8.467257 10 7 0 -0.390851 9.347945 15.465734 11 6 0 4.782441 6.171568 1.268470 12 6 0 5.492067 7.916983 2.173305 13 6 0 4.922087 7.278401 4.565734 14 6 0 3.512186 7.004240 5.050971 15 6 0 2.370405 8.053288 4.902045 16 6 0 1.030021 7.535179 4.531607 17 6 0 0.073882 8.370862 4.093178 18 6 0 0.269876 9.803690 4.217304 19 6 0 1.546998 10.217257 4.190423 20 6 0 2.585150 9.407586 4.361813 21 6 0 3.007021 7.633690 6.281466 22 6 0 2.255558 6.942204 7.348535 23 6 0 1.036089 5.499980 8.867528 24 6 0 1.308187 6.749002 9.346305 25 6 0 0.936779 7.290702 10.666453 26 6 0 0.278425 6.507962 11.620755 27 6 0 -0.065166 7.032443 12.853894 28 6 0 0.248256 8.360788 13.156594 29 6 0 0.907007 9.151714 12.212037 30 6 0 1.245871 8.617497 10.980664 31 6 0 -0.105167 8.908265 14.434385 32 1 0 4.519425 5.439517 0.518552 33 1 0 5.905518 8.891323 2.387300 34 1 0 0.827278 6.477591 4.630145 35 1 0 -0.577381 10.420489 4.510089 36 1 0 3.606210 8.440240 6.690587 37 1 0 0.509338 4.691304 9.351111 38 1 0 0.031004 5.474897 11.404900 39 1 0 -0.574886 6.418543 13.587376 40 1 0 1.149753 10.181570 12.447373 41 1 0 1.756129 9.223248 10.242533 42 1 0 5.248433 8.285931 4.804642 43 1 0 5.583550 6.557839 5.054093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.213821 0.000000 3 F 5.970731 5.274708 0.000000 4 O 2.844454 4.944708 4.201387 0.000000 5 H 3.741351 5.174145 4.306610 0.981208 0.000000 6 N 7.589816 7.093325 4.045354 4.788620 4.063730 7 N 5.581979 6.132594 4.044288 2.738396 1.906238 8 N 5.633870 6.239656 2.971885 2.934262 2.477378 9 N 2.563315 5.678445 5.383194 4.199400 5.166009 10 N 9.356582 11.826267 12.327707 11.744080 12.723598 11 C 6.830219 6.653449 4.507981 3.997132 3.124963 12 C 6.898720 6.817371 2.994238 4.224213 3.716571 13 C 4.678882 6.149510 2.760801 2.414443 2.472567 14 C 3.360212 4.915101 2.965937 1.380196 1.915615 15 C 3.707243 3.697256 2.425356 2.483594 2.968045 16 C 3.602160 2.336890 3.594991 2.818024 3.216227 17 C 4.706099 1.342458 3.980599 4.141456 4.438016 18 C 5.624376 2.405453 3.562150 5.054730 5.381787 19 C 5.809910 3.568024 2.343588 4.845965 5.137277 20 C 5.123072 4.060773 1.354850 3.793321 4.079356 21 C 2.870566 4.866248 3.275726 2.402172 3.219477 22 C 1.744245 5.041179 4.703283 2.906506 3.875134 23 C 1.715908 6.060618 7.093699 4.511504 5.438123 24 C 2.544835 6.217235 6.702052 4.942248 5.918032 25 C 3.991194 7.247297 7.756619 6.395623 7.374151 26 C 4.710538 8.118872 9.091277 7.368435 8.333113 27 C 6.084224 9.208244 10.134830 8.698279 9.669648 28 C 6.771768 9.518168 10.027150 9.165638 10.145359 29 C 6.299613 8.793119 8.839554 8.411084 9.381613 30 C 4.983662 7.645940 7.627113 7.027828 7.997763 31 C 8.202083 10.779621 11.284456 10.591972 11.571632 32 H 7.343689 6.970733 5.485343 4.580510 3.628143 33 H 7.404759 7.243087 2.699006 4.913917 4.560110 34 H 3.022542 2.588479 4.467509 2.447454 2.850896 35 H 6.240543 2.681046 4.492973 6.022658 6.401938 36 H 3.736818 5.608001 3.089556 3.329396 4.065475 37 H 2.446353 6.667267 8.127074 5.281303 6.151933 38 H 4.436944 8.117363 9.426563 7.230304 8.162343 39 H 6.782591 9.965113 11.148845 9.494556 10.453225 40 H 7.123259 9.274946 8.981251 9.023628 9.976511 41 H 4.913217 7.228414 6.702049 6.570751 7.513611 42 H 5.280127 6.485796 2.222958 3.351269 3.507496 43 H 4.678430 6.981398 3.802327 2.607746 2.692329 6 7 8 9 10 6 N 0.000000 7 N 2.248457 0.000000 8 N 2.185184 1.355070 0.000000 9 N 8.206993 6.633679 6.148794 0.000000 10 N 15.710467 14.234973 13.657498 7.611338 0.000000 11 C 1.352756 1.319558 2.091064 7.839496 15.440681 12 C 1.319256 2.198200 1.341280 7.206334 14.606336 13 C 3.609293 2.432305 1.453081 4.881111 12.301233 14 C 4.483457 2.898845 2.443921 3.775119 11.366351 15 C 4.981290 3.825364 3.324405 3.619294 10.995098 16 C 5.606116 4.333255 4.247720 4.053834 11.174083 17 C 6.222197 5.310311 5.192247 4.849875 11.423909 18 C 6.513265 5.985256 5.568115 5.112412 11.277032 19 C 5.749169 5.456710 4.781390 5.060460 11.473604 20 C 4.832182 4.356670 3.569936 4.543462 11.495965 21 C 5.805470 4.367589 3.777498 2.407366 9.941578 22 C 7.096126 5.406747 5.046579 1.298597 8.870174 23 C 9.184290 7.243323 7.166753 2.301759 7.770413 24 C 9.314755 7.569568 7.249448 1.377083 6.862116 25 C 10.647610 8.981616 8.574484 2.457224 5.387759 26 C 11.821417 10.039965 9.743979 3.741833 4.826727 27 C 13.057439 11.339577 10.974506 4.876759 3.505614 28 C 13.242618 11.692525 11.176421 5.071518 2.591344 29 C 12.213380 10.805118 10.179674 4.217182 3.508488 30 C 10.885470 9.434128 8.842674 2.833074 4.829935 31 C 14.602988 13.097243 12.543927 6.472092 1.156985 32 H 2.148652 2.100253 3.132405 8.601082 16.211258 33 H 2.146564 3.227228 2.130413 7.348709 14.522335 34 H 5.888988 4.294987 4.493351 4.153811 11.275317 35 H 7.560145 7.068951 6.648292 5.526825 11.009601 36 H 6.068789 4.913633 4.059356 2.553918 9.685228 37 H 10.035354 8.012341 8.053829 3.344322 7.738428 38 H 11.857629 9.952719 9.799259 4.101487 5.627507 39 H 13.964982 12.176680 11.880639 5.842588 3.484751 40 H 12.536164 11.281112 10.550037 4.846464 3.489827 41 H 10.110835 8.807358 8.109177 2.451351 5.648620 42 H 3.932683 3.307964 2.066766 4.949455 12.107365 43 H 4.152564 2.771272 2.082315 5.046371 12.323978 11 12 13 14 15 11 C 0.000000 12 C 2.090160 0.000000 13 C 3.480880 2.540941 0.000000 14 C 4.076053 3.610262 1.516061 0.000000 15 C 4.749911 4.148419 2.687868 1.557672 0.000000 16 C 5.156370 5.061345 3.900676 2.590902 1.484012 17 C 5.914930 5.766164 4.992181 3.821904 2.455430 18 C 6.500090 5.916830 5.304861 4.364000 2.818688 19 C 5.947563 4.992354 4.490986 3.863416 2.422224 20 C 4.986849 3.932128 3.168010 2.666534 1.473801 21 C 5.515437 4.809646 2.595659 1.471569 1.576117 22 C 6.629194 6.181278 3.868771 2.619497 2.689426 23 C 8.498933 8.397039 6.063760 4.791655 4.901513 24 C 8.812224 8.385760 6.016178 4.834527 4.751938 25 C 10.215853 9.657973 7.287085 6.184531 5.988758 26 C 11.294650 10.882174 8.481185 7.339316 7.204545 27 C 12.588186 12.072292 9.676093 8.583929 8.378903 28 C 12.910422 12.178964 9.839672 8.842770 8.528520 29 C 11.985905 11.105110 8.837201 7.917036 7.535519 30 C 10.621516 9.802574 7.513925 6.549812 6.207456 31 C 14.308024 13.514650 11.194643 10.235185 9.885593 32 H 1.080488 3.134020 4.463554 4.899563 5.537608 33 H 3.148039 1.079849 2.883440 4.047748 4.418514 34 H 5.199790 5.465178 4.172877 2.768245 2.222159 35 H 7.568957 6.968953 6.334032 5.356106 3.800884 36 H 5.994142 4.923016 2.756157 2.181576 2.208127 37 H 9.261731 9.314155 7.004659 5.732187 5.878834 38 H 11.216449 11.000425 8.599391 7.404724 7.376179 39 H 13.435676 13.012850 10.599344 9.482479 9.315691 40 H 12.419517 11.381587 9.207559 8.389474 7.934201 41 H 9.950131 8.987547 6.784671 5.912702 5.501540 42 H 4.146347 2.668223 1.085678 2.172087 2.889058 43 H 3.888691 3.186625 1.093269 2.118923 3.547363 16 17 18 19 20 16 C 0.000000 17 C 1.343424 0.000000 18 C 2.413037 1.451488 0.000000 19 C 2.752674 2.364044 1.342685 0.000000 20 C 2.439910 2.730097 2.353354 1.327667 0.000000 21 C 2.642015 3.733006 4.057294 3.630282 2.647594 22 C 3.128682 4.171106 4.683551 4.604531 3.886805 23 C 4.789811 5.653515 6.382287 6.662510 6.162016 24 C 4.886387 5.634651 6.059362 6.218436 5.791707 25 C 6.140424 6.717089 6.953517 7.132745 6.851775 26 C 7.202506 7.757361 8.103887 8.401069 8.149910 27 C 8.409081 8.863455 9.076494 9.370050 9.207655 28 C 8.699609 9.065099 9.055018 9.247996 9.159969 29 C 7.849670 8.198762 8.046537 8.117343 8.031666 30 C 6.542808 6.990840 6.935608 6.982641 6.799051 31 C 10.061761 10.356709 10.263099 10.458578 10.437617 32 H 5.715973 6.413547 7.126390 6.718985 5.853003 33 H 5.496148 6.098268 5.995147 4.899597 3.897444 34 H 1.081345 2.107229 3.397657 3.833596 3.427388 35 H 3.302911 2.190646 1.088122 2.157887 3.324088 36 H 3.480959 4.385053 4.371184 3.694450 2.720571 37 H 5.620174 6.432311 7.249124 7.631879 7.172545 38 H 7.244651 7.864461 8.393870 8.765666 8.461371 39 H 9.264424 9.714538 9.998554 10.355450 10.199570 40 H 8.347280 8.615611 8.285591 8.266577 8.248376 41 H 5.999290 6.432036 6.232916 6.136759 5.941728 42 H 4.293388 5.223923 5.237805 4.219942 2.923574 43 H 4.686450 5.879358 6.282587 5.516431 4.194128 21 22 23 24 25 21 C 0.000000 22 C 1.476985 0.000000 23 C 3.889088 2.423727 0.000000 24 C 3.614132 2.219443 1.365035 0.000000 25 C 4.861240 3.587368 2.540213 1.474508 0.000000 26 C 6.100861 4.727524 3.028257 2.508312 1.398858 27 C 7.279879 5.975188 4.410478 3.777514 2.419812 28 C 7.443577 6.306758 5.215457 4.270786 2.796417 29 C 6.471949 5.509462 4.953541 3.761169 2.419314 30 C 5.113901 4.125340 3.772037 2.483201 1.398088 31 C 8.819317 7.723192 6.626370 5.705133 4.230777 32 H 6.349248 7.350635 9.046695 9.484516 10.919805 33 H 5.014724 6.460273 8.786689 8.611199 9.787478 34 H 2.968957 3.105720 4.353704 4.748379 6.091811 35 H 4.873599 5.308559 6.767716 6.358001 7.070295 36 H 1.084864 2.121620 4.470987 3.897954 4.924918 37 H 4.931407 3.482261 1.079479 2.207329 2.944435 38 H 6.306080 4.853425 2.729301 2.737216 2.159371 39 H 8.226965 6.870864 5.071091 4.652080 3.402585 40 H 6.925283 6.141209 5.894531 4.628634 3.402081 41 H 4.447637 3.718577 4.033834 2.669414 2.141442 42 H 2.762310 4.151421 6.481698 6.205997 7.344499 43 H 3.049984 4.060509 6.028329 6.061218 7.323125 26 27 28 29 30 26 C 0.000000 27 C 1.383389 0.000000 28 C 2.406798 1.397985 0.000000 29 C 2.781035 2.418349 1.397034 0.000000 30 C 2.407448 2.782122 2.407449 1.384376 0.000000 31 C 3.718213 2.453215 1.434360 2.454098 3.719952 32 H 11.932585 13.255812 13.656384 12.789354 11.413654 33 H 11.072546 12.192378 12.176361 11.026258 9.779222 34 H 7.012189 8.290619 8.751116 8.040048 6.714425 35 H 8.160995 9.019994 8.926707 7.945640 6.960127 36 H 6.254151 7.310762 7.286386 6.186946 4.899733 37 H 2.916308 4.252114 5.292918 5.313972 4.314269 38 H 1.083990 2.129502 3.382898 3.864950 3.395853 39 H 2.145631 1.083828 2.153010 3.399675 3.865941 40 H 3.864958 3.399748 2.151961 1.083933 2.146346 41 H 3.384654 3.864705 3.392532 2.145943 1.082651 42 H 8.620994 9.726048 9.734602 8.629430 7.367067 43 H 8.442031 9.642102 9.867447 8.935010 7.627705 31 32 33 34 35 31 C 0.000000 32 H 15.068825 0.000000 33 H 13.463316 4.162744 0.000000 34 H 10.144001 5.622699 6.053509 0.000000 35 H 10.049949 8.168224 6.990891 4.187354 0.000000 36 H 8.599988 6.923317 4.899854 3.977420 5.116482 37 H 6.633254 9.729066 9.759794 5.057610 7.578919 38 H 4.580867 11.775388 11.291546 6.894691 8.506906 39 H 2.671474 14.060749 13.173913 9.066507 9.920319 40 H 2.672891 13.271720 11.202103 8.656357 8.126534 41 H 4.597311 10.793898 8.890011 6.316668 6.303933 42 H 11.035411 5.196547 2.577170 4.779870 6.211539 43 H 11.219443 4.791048 3.558173 4.775803 7.291987 36 37 38 39 40 36 H 0.000000 37 H 5.542881 0.000000 38 H 6.618166 2.249638 0.000000 39 H 8.314717 4.701579 2.453726 0.000000 40 H 6.496692 6.335613 4.948851 4.293525 0.000000 41 H 4.080713 4.784102 4.286874 4.948532 2.479394 42 H 2.505493 7.486704 8.870563 10.702084 8.877160 43 H 3.182989 6.906225 8.505075 10.524384 9.351501 41 42 43 41 H 0.000000 42 H 6.530345 0.000000 43 H 6.976637 1.777872 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3181430 0.0636684 0.0615045 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.1351289501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000635 0.000233 -0.000164 Rot= 1.000000 -0.000010 0.000016 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1680 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1910 11. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838702 A.U. after 9 cycles NFock= 9 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 -0.000031541 -0.000015837 -0.000026398 2 9 0.000067296 0.000030405 0.000021197 3 9 0.000074383 0.000016073 -0.000012797 4 8 0.000017313 -0.000016297 0.000024761 5 1 0.000009024 -0.000045048 -0.000051395 6 7 0.000057067 0.000062007 0.000019317 7 7 -0.000066036 -0.000097414 0.000048558 8 7 -0.000008126 0.000008429 -0.000001378 9 7 -0.000009822 0.000006840 -0.000033755 10 7 -0.000030122 0.000117607 0.000179323 11 6 0.000029890 0.000107254 0.000106115 12 6 -0.000011143 -0.000032753 -0.000166101 13 6 0.000036097 -0.000041376 -0.000029512 14 6 -0.000031935 0.000039091 0.000048987 15 6 -0.000022980 0.000055662 -0.000015188 16 6 0.000072223 -0.000008655 0.000024661 17 6 -0.000124035 -0.000001550 -0.000052467 18 6 -0.000002472 -0.000059327 0.000009973 19 6 0.000052151 0.000062140 -0.000052844 20 6 -0.000121601 -0.000047651 0.000076170 21 6 0.000031059 -0.000024358 -0.000028080 22 6 -0.000002687 0.000028303 0.000048714 23 6 0.000035757 -0.000030433 -0.000001991 24 6 -0.000026687 0.000003586 0.000006508 25 6 -0.000006504 -0.000018215 -0.000010931 26 6 -0.000008382 -0.000001267 0.000017039 27 6 -0.000001451 -0.000008883 -0.000003396 28 6 0.000029475 0.000049314 -0.000020703 29 6 0.000003706 -0.000027088 -0.000025356 30 6 0.000009518 0.000046997 0.000018126 31 6 0.000002876 -0.000158818 -0.000160152 32 1 0.000000653 0.000009414 0.000017675 33 1 -0.000009961 -0.000007093 -0.000004972 34 1 -0.000009047 0.000008385 0.000017284 35 1 -0.000005925 -0.000005787 0.000009451 36 1 0.000005176 -0.000007332 -0.000004172 37 1 0.000005168 0.000015609 0.000007268 38 1 0.000000028 0.000008534 0.000003397 39 1 -0.000000540 -0.000000459 -0.000001492 40 1 0.000001590 0.000002351 -0.000000834 41 1 -0.000004173 -0.000005943 0.000004982 42 1 0.000015927 -0.000011967 -0.000003805 43 1 -0.000021209 -0.000004450 -0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179323 RMS 0.000047209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211967 RMS 0.000027440 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.17D-06 DEPred=-1.33D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-03 DXNew= 4.2181D-01 2.5241D-02 Trust test= 8.80D-01 RLast= 8.41D-03 DXMaxT set to 2.51D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00370 0.01036 0.01075 0.01106 0.01164 Eigenvalues --- 0.01448 0.01588 0.01633 0.01648 0.01679 Eigenvalues --- 0.01802 0.01838 0.01888 0.01978 0.02115 Eigenvalues --- 0.02123 0.02126 0.02173 0.02178 0.02193 Eigenvalues --- 0.02208 0.02209 0.02229 0.02235 0.02240 Eigenvalues --- 0.02278 0.02389 0.02402 0.02427 0.02525 Eigenvalues --- 0.02547 0.02563 0.02604 0.02696 0.02778 Eigenvalues --- 0.02963 0.04476 0.04906 0.05606 0.05680 Eigenvalues --- 0.06538 0.09147 0.09230 0.11197 0.12878 Eigenvalues --- 0.13010 0.15733 0.15962 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16037 Eigenvalues --- 0.16678 0.17173 0.17800 0.20291 0.20819 Eigenvalues --- 0.22009 0.22810 0.22942 0.23226 0.23472 Eigenvalues --- 0.23779 0.23996 0.24155 0.24476 0.24571 Eigenvalues --- 0.24952 0.24989 0.24999 0.25009 0.25615 Eigenvalues --- 0.25846 0.29719 0.30270 0.30440 0.31712 Eigenvalues --- 0.32073 0.33254 0.33798 0.34377 0.34882 Eigenvalues --- 0.34981 0.35227 0.35343 0.35362 0.35422 Eigenvalues --- 0.35458 0.35475 0.35579 0.35640 0.35782 Eigenvalues --- 0.35833 0.35971 0.35994 0.36104 0.40350 Eigenvalues --- 0.42128 0.42726 0.44342 0.45994 0.46037 Eigenvalues --- 0.47048 0.47919 0.47999 0.48569 0.49159 Eigenvalues --- 0.49907 0.50951 0.51787 0.52275 0.53743 Eigenvalues --- 0.54717 0.55754 0.57026 0.58819 0.60428 Eigenvalues --- 0.63742 0.64845 1.31838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.04281344D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80196 0.25372 0.53912 -0.26313 -0.07470 RFO-DIIS coefs: -0.20252 -0.05445 Iteration 1 RMS(Cart)= 0.00178478 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29614 0.00002 -0.00005 0.00003 -0.00002 3.29613 R2 3.24260 0.00000 -0.00001 0.00001 0.00000 3.24260 R3 2.53688 -0.00008 0.00029 -0.00028 0.00001 2.53689 R4 2.56030 0.00008 -0.00015 0.00025 0.00010 2.56039 R5 1.85421 0.00006 -0.00002 0.00013 0.00011 1.85432 R6 2.60819 0.00005 -0.00025 0.00013 -0.00012 2.60807 R7 2.55634 0.00001 -0.00005 0.00001 -0.00003 2.55631 R8 2.49303 -0.00013 0.00005 -0.00012 -0.00006 2.49297 R9 2.56071 -0.00003 -0.00033 0.00028 -0.00005 2.56067 R10 2.49360 -0.00001 0.00009 -0.00008 0.00001 2.49361 R11 2.53465 0.00008 -0.00007 0.00011 0.00004 2.53469 R12 2.74592 -0.00003 -0.00005 0.00006 0.00001 2.74594 R13 2.45399 -0.00002 0.00007 -0.00009 -0.00002 2.45397 R14 2.60231 0.00001 -0.00022 0.00022 0.00000 2.60231 R15 2.18638 0.00021 -0.00032 0.00036 0.00004 2.18642 R16 2.04183 -0.00002 0.00000 -0.00003 -0.00002 2.04180 R17 2.04062 -0.00001 0.00003 -0.00004 -0.00001 2.04061 R18 2.86494 0.00003 -0.00011 0.00018 0.00007 2.86501 R19 2.05163 -0.00001 -0.00002 -0.00001 -0.00003 2.05160 R20 2.06598 -0.00001 0.00009 -0.00010 -0.00001 2.06597 R21 2.94357 0.00003 0.00084 -0.00031 0.00052 2.94410 R22 2.78086 -0.00000 -0.00015 -0.00006 -0.00021 2.78066 R23 2.80438 -0.00003 -0.00026 -0.00004 -0.00029 2.80408 R24 2.78508 -0.00002 -0.00040 0.00008 -0.00032 2.78476 R25 2.97843 -0.00002 0.00053 -0.00022 0.00031 2.97874 R26 2.53870 0.00003 -0.00001 0.00008 0.00008 2.53878 R27 2.04345 -0.00000 -0.00001 -0.00001 -0.00002 2.04343 R28 2.74291 -0.00002 -0.00044 0.00008 -0.00035 2.74256 R29 2.53731 0.00005 0.00046 -0.00012 0.00034 2.53765 R30 2.05625 0.00000 0.00003 0.00001 0.00004 2.05629 R31 2.50893 0.00000 0.00048 -0.00020 0.00028 2.50921 R32 2.79110 0.00001 0.00000 -0.00001 -0.00001 2.79109 R33 2.05010 -0.00000 0.00005 -0.00006 -0.00001 2.05009 R34 2.57954 0.00001 0.00005 -0.00003 0.00002 2.57956 R35 2.03992 -0.00001 0.00002 -0.00003 -0.00001 2.03991 R36 2.78642 0.00000 0.00005 -0.00005 0.00001 2.78642 R37 2.64346 0.00001 -0.00001 0.00001 0.00001 2.64346 R38 2.64200 0.00003 -0.00015 0.00017 0.00002 2.64203 R39 2.61423 -0.00002 0.00013 -0.00016 -0.00004 2.61419 R40 2.04844 -0.00001 0.00003 -0.00004 -0.00001 2.04844 R41 2.64181 -0.00000 -0.00004 0.00005 0.00001 2.64182 R42 2.04814 -0.00000 0.00001 -0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00001 0.00000 -0.00001 2.64001 R44 2.71055 0.00001 -0.00005 0.00008 0.00003 2.71057 R45 2.61609 -0.00002 0.00016 -0.00019 -0.00003 2.61606 R46 2.04834 0.00000 -0.00002 0.00002 0.00001 2.04834 R47 2.04591 -0.00001 0.00005 -0.00007 -0.00001 2.04590 A1 1.55204 -0.00001 -0.00022 0.00023 0.00001 1.55205 A2 1.87136 0.00005 0.00031 -0.00033 -0.00002 1.87134 A3 1.79639 -0.00006 -0.00046 0.00037 -0.00009 1.79630 A4 1.79500 -0.00011 -0.00035 0.00020 -0.00015 1.79485 A5 1.90630 0.00003 0.00019 -0.00012 0.00007 1.90637 A6 2.09423 -0.00007 0.00019 -0.00023 -0.00003 2.09419 A7 2.28251 0.00004 -0.00039 0.00035 -0.00004 2.28248 A8 1.95580 -0.00000 -0.00004 0.00003 -0.00001 1.95579 A9 1.99960 0.00011 0.00046 -0.00030 0.00016 1.99976 A10 2.15788 -0.00005 -0.00026 0.00021 -0.00005 2.15783 A11 2.12571 -0.00006 -0.00020 0.00009 -0.00011 2.12560 A12 1.92744 0.00002 0.00016 -0.00015 0.00001 1.92745 A13 2.21067 -0.00001 -0.00022 0.00018 -0.00004 2.21062 A14 2.14505 -0.00001 0.00007 -0.00003 0.00003 2.14509 A15 1.93341 -0.00002 -0.00005 -0.00001 -0.00007 1.93334 A16 1.88708 -0.00001 -0.00020 0.00018 -0.00002 1.88706 A17 1.90073 0.00002 0.00009 0.00002 0.00011 1.90084 A18 1.95728 0.00003 -0.00029 0.00038 0.00008 1.95736 A19 1.87602 -0.00002 0.00037 -0.00049 -0.00012 1.87590 A20 1.90867 -0.00000 0.00011 -0.00009 0.00002 1.90869 A21 1.96988 -0.00004 0.00023 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2.15715 -0.00005 -0.00129 0.00037 -0.00092 2.15623 A41 2.05943 -0.00002 -0.00021 -0.00003 -0.00024 2.05919 A42 2.12526 -0.00001 -0.00057 0.00019 -0.00038 2.12488 A43 2.08723 0.00003 0.00085 -0.00015 0.00071 2.08793 A44 2.18769 -0.00001 0.00023 -0.00021 0.00003 2.18772 A45 2.03057 0.00000 -0.00001 -0.00004 -0.00005 2.03052 A46 2.15488 -0.00002 -0.00029 -0.00007 -0.00036 2.15452 A47 1.93394 0.00000 -0.00037 0.00026 -0.00012 1.93383 A48 1.93545 0.00001 0.00009 0.00011 0.00020 1.93564 A49 1.98950 0.00001 0.00018 -0.00016 0.00002 1.98951 A50 2.19618 -0.00002 0.00008 -0.00019 -0.00010 2.19607 A51 2.09728 0.00000 -0.00026 0.00035 0.00009 2.09737 A52 1.93497 0.00001 0.00022 -0.00023 -0.00002 1.93495 A53 2.10150 0.00001 -0.00031 0.00033 0.00002 2.10152 A54 2.24671 -0.00002 0.00010 -0.00010 0.00000 2.24671 A55 1.99238 -0.00000 -0.00012 0.00014 0.00002 1.99239 A56 2.07654 -0.00000 -0.00002 0.00003 0.00001 2.07656 A57 2.21426 0.00000 0.00014 -0.00017 -0.00003 2.21423 A58 2.12206 0.00000 0.00007 -0.00010 -0.00002 2.12203 A59 2.08768 0.00000 -0.00003 0.00003 0.00001 2.08769 A60 2.07345 -0.00000 -0.00005 0.00006 0.00002 2.07347 A61 2.10930 0.00000 0.00004 -0.00004 -0.00001 2.10930 A62 2.10000 0.00000 -0.00003 0.00004 0.00001 2.10001 A63 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10054 -0.00000 0.00007 -0.00007 -0.00001 2.10053 A66 2.09106 0.00000 -0.00007 0.00008 0.00001 2.09106 A67 2.09124 0.00000 -0.00004 0.00004 0.00001 2.09124 A68 2.09477 -0.00002 0.00002 -0.00006 -0.00004 2.09473 A69 2.09718 0.00002 0.00002 0.00002 0.00003 2.09721 A70 2.09248 0.00001 -0.00000 0.00002 0.00001 2.09249 A71 2.09060 -0.00000 -0.00003 0.00004 0.00001 2.09060 A72 2.10011 -0.00001 0.00004 -0.00006 -0.00002 2.10009 A73 2.10831 -0.00001 0.00005 -0.00008 -0.00002 2.10828 A74 2.07367 0.00000 -0.00005 0.00008 0.00003 2.07370 A75 2.10121 0.00001 0.00000 -0.00001 -0.00000 2.10120 A76 3.13977 0.00010 0.00034 0.00195 0.00229 3.14206 A77 3.14188 0.00001 0.00006 0.00008 0.00014 3.14203 D1 0.01206 -0.00002 -0.00036 -0.00045 -0.00081 0.01126 D2 3.13031 -0.00002 -0.00027 -0.00047 -0.00074 3.12958 D3 -0.01118 0.00002 0.00043 0.00043 0.00086 -0.01032 D4 3.13489 0.00001 0.00009 0.00020 0.00029 3.13518 D5 -0.80077 0.00000 -0.00069 -0.00005 -0.00074 -0.80151 D6 1.75741 0.00001 -0.00089 -0.00014 -0.00103 1.75639 D7 2.97900 -0.00000 -0.00069 -0.00023 -0.00091 2.97809 D8 -0.00860 -0.00001 -0.00006 -0.00020 -0.00026 -0.00886 D9 3.13355 -0.00001 -0.00007 -0.00005 -0.00013 3.13342 D10 0.00895 0.00001 0.00013 0.00023 0.00037 0.00932 D11 -3.12474 0.00000 -0.00002 0.00010 0.00008 -3.12466 D12 0.00126 0.00001 0.00012 0.00006 0.00018 0.00144 D13 3.12662 0.00001 -0.00010 0.00039 0.00029 3.12691 D14 0.00465 0.00000 -0.00003 0.00009 0.00005 0.00471 D15 -3.13749 -0.00000 -0.00002 -0.00006 -0.00008 -3.13757 D16 -0.00678 -0.00001 -0.00017 -0.00020 -0.00036 -0.00715 D17 3.12727 -0.00001 -0.00002 -0.00007 -0.00009 3.12718 D18 -3.12981 -0.00001 0.00007 -0.00056 -0.00049 -3.13029 D19 0.00424 -0.00000 0.00022 -0.00043 -0.00022 0.00403 D20 -0.88673 0.00002 0.00175 -0.00063 0.00112 -0.88561 D21 -3.03792 -0.00000 0.00229 -0.00121 0.00108 -3.03684 D22 1.17296 -0.00000 0.00223 -0.00122 0.00101 1.17397 D23 2.23462 0.00002 0.00150 -0.00023 0.00126 2.23588 D24 0.08342 -0.00000 0.00203 -0.00082 0.00122 0.08464 D25 -1.98887 -0.00001 0.00197 -0.00083 0.00115 -1.98773 D26 -0.00941 0.00001 0.00018 0.00034 0.00052 -0.00889 D27 -3.12912 0.00001 0.00009 0.00037 0.00046 -3.12866 D28 0.00048 0.00000 0.00016 0.00000 0.00017 0.00064 D29 -3.13914 -0.00000 0.00003 -0.00014 -0.00011 -3.13925 D30 1.13879 0.00001 0.00086 -0.00024 0.00062 1.13940 D31 -1.37541 0.00001 0.00085 -0.00003 0.00082 -1.37459 D32 -2.68282 0.00001 0.00115 -0.00033 0.00082 -2.68199 D33 -3.03427 0.00001 0.00036 0.00024 0.00059 -3.03368 D34 0.73472 0.00001 0.00035 0.00045 0.00080 0.73552 D35 -0.57269 0.00000 0.00065 0.00015 0.00080 -0.57189 D36 -0.93590 0.00001 0.00056 0.00003 0.00059 -0.93531 D37 2.83309 0.00001 0.00055 0.00025 0.00079 2.83388 D38 1.52568 0.00001 0.00085 -0.00005 0.00080 1.52647 D39 -0.04762 0.00001 0.00048 -0.00020 0.00028 -0.04734 D40 -2.56792 0.00001 0.00019 -0.00014 0.00005 -2.56787 D41 2.45266 -0.00001 0.00052 -0.00048 0.00004 2.45269 D42 -0.06765 -0.00001 0.00022 -0.00042 -0.00020 -0.06785 D43 0.09759 -0.00002 -0.00037 -0.00006 -0.00043 0.09716 D44 2.66395 -0.00001 0.00029 -0.00031 -0.00002 2.66393 D45 -2.35218 0.00000 -0.00063 0.00004 -0.00059 -2.35277 D46 0.21418 0.00001 0.00002 -0.00020 -0.00018 0.21400 D47 -2.88031 0.00000 0.00062 0.00032 0.00094 -2.87938 D48 0.27428 0.00000 0.00067 0.00049 0.00116 0.27545 D49 -0.28845 0.00001 0.00083 0.00030 0.00113 -0.28732 D50 2.86615 0.00001 0.00089 0.00047 0.00136 2.86750 D51 2.28152 0.00002 0.00109 0.00030 0.00139 2.28291 D52 -0.84707 0.00002 0.00114 0.00048 0.00162 -0.84545 D53 0.08693 -0.00001 -0.00083 -0.00079 -0.00162 0.08531 D54 3.07064 -0.00001 -0.00036 -0.00065 -0.00101 3.06964 D55 -2.46373 -0.00001 -0.00098 -0.00068 -0.00166 -2.46539 D56 0.51998 -0.00001 -0.00051 -0.00054 -0.00105 0.51893 D57 1.25647 -0.00000 -0.00117 -0.00064 -0.00181 1.25466 D58 -2.04300 -0.00001 -0.00070 -0.00050 -0.00120 -2.04420 D59 -0.19656 -0.00001 -0.00076 0.00016 -0.00060 -0.19715 D60 -2.55473 -0.00000 -0.00007 -0.00028 -0.00034 -2.55508 D61 2.31994 -0.00001 -0.00042 0.00015 -0.00027 2.31967 D62 -0.03824 -0.00000 0.00027 -0.00029 -0.00002 -0.03826 D63 3.13733 0.00000 0.00038 -0.00036 0.00001 3.13734 D64 -0.19903 0.00000 0.00002 -0.00022 -0.00020 -0.19924 D65 -0.01741 0.00000 0.00032 -0.00054 -0.00021 -0.01763 D66 2.92941 -0.00000 -0.00004 -0.00039 -0.00043 2.92898 D67 -2.83103 -0.00000 -0.00121 0.00041 -0.00080 -2.83183 D68 0.51105 -0.00000 -0.00172 0.00040 -0.00132 0.50973 D69 0.50115 -0.00000 -0.00083 0.00024 -0.00059 0.50056 D70 -2.43995 0.00000 -0.00134 0.00024 -0.00111 -2.44106 D71 -0.27364 -0.00001 0.00111 -0.00052 0.00059 -0.27305 D72 2.65308 -0.00001 0.00170 -0.00055 0.00115 2.65423 D73 2.72970 0.00001 0.00015 0.00077 0.00092 2.73062 D74 -0.24788 0.00001 -0.00038 0.00065 0.00027 -0.24760 D75 -0.12594 0.00000 0.00150 0.00012 0.00162 -0.12432 D76 2.99099 0.00001 0.00160 0.00009 0.00169 2.99268 D77 1.20707 0.00001 0.00178 -0.00011 0.00166 1.20874 D78 -1.95919 0.00001 0.00188 -0.00014 0.00174 -1.95745 D79 -2.71851 -0.00000 0.00091 0.00039 0.00129 -2.71722 D80 0.39842 0.00001 0.00101 0.00035 0.00136 0.39978 D81 0.00862 -0.00002 -0.00043 -0.00034 -0.00077 0.00785 D82 -3.13513 -0.00001 -0.00029 -0.00018 -0.00047 -3.13560 D83 -3.13792 -0.00000 -0.00005 -0.00009 -0.00014 -3.13806 D84 0.00151 0.00000 0.00009 0.00007 0.00016 0.00167 D85 -3.09750 0.00000 -0.00005 0.00001 -0.00004 -3.09754 D86 0.04423 0.00000 -0.00005 -0.00001 -0.00006 0.04417 D87 0.04635 -0.00000 -0.00019 -0.00016 -0.00035 0.04600 D88 -3.09510 -0.00000 -0.00020 -0.00018 -0.00038 -3.09548 D89 -3.13951 -0.00000 -0.00002 -0.00000 -0.00002 -3.13954 D90 0.00511 -0.00000 -0.00001 -0.00004 -0.00004 0.00507 D91 0.00194 0.00000 -0.00001 0.00001 0.00000 0.00194 D92 -3.13662 0.00000 0.00000 -0.00002 -0.00002 -3.13664 D93 3.14008 0.00000 0.00000 0.00003 0.00003 3.14011 D94 -0.00100 0.00000 0.00005 -0.00001 0.00003 -0.00097 D95 -0.00137 -0.00000 -0.00000 0.00001 0.00001 -0.00136 D96 3.14073 -0.00000 0.00004 -0.00003 0.00001 3.14074 D97 -0.00123 -0.00000 0.00001 -0.00002 -0.00000 -0.00123 D98 -3.14126 -0.00000 0.00001 -0.00002 -0.00001 -3.14127 D99 3.13738 -0.00000 0.00000 0.00001 0.00001 3.13739 D100 -0.00266 -0.00000 0.00000 0.00001 0.00001 -0.00265 D101 -0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00007 D102 -3.14068 -0.00000 -0.00001 0.00001 0.00000 -3.14068 D103 3.13997 -0.00000 0.00000 0.00001 0.00001 3.13998 D104 -0.00064 -0.00000 -0.00001 0.00002 0.00001 -0.00063 D105 0.00063 0.00000 -0.00002 0.00002 0.00001 0.00064 D106 -3.14157 0.00000 -0.00001 0.00001 -0.00000 -3.14157 D107 3.14124 0.00000 -0.00000 0.00001 0.00001 3.14124 D108 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D109 0.00011 -0.00000 0.00002 -0.00003 -0.00001 0.00009 D110 3.14118 -0.00000 -0.00003 0.00001 -0.00001 3.14117 D111 -3.14088 0.00000 0.00001 -0.00001 0.00000 -3.14088 D112 0.00020 0.00000 -0.00003 0.00003 0.00000 0.00020 Item Value Threshold Converged? Maximum Force 0.000212 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.008829 0.000006 NO RMS Displacement 0.001785 0.000004 NO Predicted change in Energy=-6.865782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669797 5.300225 7.285438 2 9 0 -1.139599 7.911712 3.752603 3 9 0 3.816561 9.713758 3.886063 4 8 0 3.131285 5.688612 4.876530 5 1 0 3.393047 5.428544 3.967284 6 7 0 5.366865 7.358980 0.984281 7 7 0 4.547723 5.968228 2.549798 8 7 0 5.014302 7.102673 3.125548 9 7 0 2.001934 7.550418 8.467340 10 7 0 -0.392657 9.351027 15.463802 11 6 0 4.779278 6.173792 1.267077 12 6 0 5.492059 7.917218 2.172997 13 6 0 4.922476 7.277329 4.565176 14 6 0 3.512758 7.003423 5.051212 15 6 0 2.371116 8.053122 4.902914 16 6 0 1.030640 7.535184 4.533194 17 6 0 0.074752 8.370921 4.094198 18 6 0 0.271073 9.803608 4.217231 19 6 0 1.548238 10.217657 4.190803 20 6 0 2.585944 9.407340 4.362981 21 6 0 3.008429 7.632769 6.281971 22 6 0 2.256799 6.941488 7.349047 23 6 0 1.038398 5.498876 8.868541 24 6 0 1.308996 6.748502 9.346617 25 6 0 0.936780 7.290522 10.666409 26 6 0 0.278836 6.507656 11.620894 27 6 0 -0.065504 7.032400 12.853690 28 6 0 0.246734 8.361146 13.155868 29 6 0 0.905066 9.152196 12.211127 30 6 0 1.244689 8.617731 10.980087 31 6 0 -0.107497 8.908864 14.433347 32 1 0 4.514753 5.442809 0.516666 33 1 0 5.907167 8.890707 2.387627 34 1 0 0.827399 6.477804 4.632851 35 1 0 -0.576489 10.420704 4.508580 36 1 0 3.608127 8.439021 6.690920 37 1 0 0.512404 4.689928 9.352482 38 1 0 0.032320 5.474294 11.405441 39 1 0 -0.574906 6.418403 13.587314 40 1 0 1.146891 10.182365 12.446056 41 1 0 1.754618 9.223588 10.241826 42 1 0 5.249556 8.284465 4.804672 43 1 0 5.583843 6.555985 5.052497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214738 0.000000 3 F 5.970227 5.275291 0.000000 4 O 2.844227 4.944272 4.201479 0.000000 5 H 3.741150 5.172725 4.306857 0.981266 0.000000 6 N 7.590215 7.092475 4.045833 4.789316 4.064585 7 N 5.581663 6.129396 4.043414 2.738277 1.906253 8 N 5.633756 6.238448 2.971655 2.934495 2.477841 9 N 2.563313 5.677016 5.381543 4.199484 5.166047 10 N 9.356728 11.822933 12.324493 11.744011 12.723496 11 C 6.830275 6.650662 4.507468 3.997428 3.125404 12 C 6.898941 6.817189 2.994903 4.224811 3.717367 13 C 4.678534 6.149103 2.760512 2.414400 2.472779 14 C 3.359933 4.914855 2.965769 1.380131 1.915587 15 C 3.707655 3.697071 2.425079 2.483839 2.967853 16 C 3.602556 2.336886 3.595319 2.817874 3.215455 17 C 4.707159 1.342464 3.980912 4.141161 4.436751 18 C 5.625903 2.405233 3.562054 5.054570 5.380556 19 C 5.811427 3.568455 2.343516 4.846494 5.137011 20 C 5.123326 4.060682 1.354902 3.793424 4.079069 21 C 2.870478 4.866379 3.274746 2.402104 3.219366 22 C 1.744236 5.040959 4.702191 2.906504 3.875098 23 C 1.715909 6.061211 7.092849 4.511355 5.437981 24 C 2.544826 6.216242 6.700617 4.942244 5.918004 25 C 3.991185 7.245546 7.754888 6.395675 7.374177 26 C 4.710503 8.117471 9.089675 7.368428 8.333099 27 C 6.084171 9.206338 10.133037 8.698293 9.669651 28 C 6.771728 9.515530 10.025093 9.165724 10.145418 29 C 6.299596 8.790113 8.837355 8.411229 9.381715 30 C 4.983673 7.643286 7.625023 7.027972 7.997860 31 C 8.202052 10.776727 11.282344 10.592095 11.571729 32 H 7.343730 6.966955 5.484643 4.580700 3.628387 33 H 7.405094 7.244204 2.700622 4.914628 4.560996 34 H 3.022010 2.588438 4.468129 2.447466 2.850697 35 H 6.243080 2.680230 4.492904 6.022928 6.400927 36 H 3.736658 5.608267 3.087980 3.329285 4.065394 37 H 2.446364 6.668407 8.126380 5.281104 6.151749 38 H 4.436898 8.116670 9.425210 7.230228 8.162277 39 H 6.782526 9.963453 11.147135 9.494535 10.453203 40 H 7.123251 9.271463 8.978876 9.023822 9.976653 41 H 4.913268 7.225478 6.699820 6.570971 7.513766 42 H 5.279636 6.485915 2.222655 3.351222 3.507724 43 H 4.677896 6.980859 3.802024 2.607364 2.692286 6 7 8 9 10 6 N 0.000000 7 N 2.248562 0.000000 8 N 2.185182 1.355046 0.000000 9 N 8.207044 6.633374 6.148948 0.000000 10 N 15.709770 14.234542 13.657335 7.610963 0.000000 11 C 1.352739 1.319564 2.090926 7.839166 15.439907 12 C 1.319223 2.198252 1.341302 7.206543 14.605862 13 C 3.609288 2.432269 1.453088 4.881702 12.301663 14 C 4.483755 2.898249 2.443904 3.775145 11.365982 15 C 4.981167 3.823813 3.323975 3.618582 10.993424 16 C 5.606129 4.331175 4.247127 4.052301 11.171448 17 C 6.221099 5.307124 5.190943 4.848878 11.421338 18 C 6.511165 5.981656 5.566421 5.112355 11.275226 19 C 5.747672 5.454122 4.780323 5.060511 11.471645 20 C 4.831658 4.354733 3.569265 4.542575 11.493627 21 C 5.805403 4.366834 3.777239 2.407416 9.941118 22 C 7.096271 5.406326 5.046558 1.298587 8.869879 23 C 9.184616 7.243077 7.166725 2.301779 7.770744 24 C 9.314915 7.569341 7.249581 1.377084 6.862122 25 C 10.647720 8.981466 8.574733 2.457235 5.387770 26 C 11.821604 10.039878 9.744207 3.741834 4.827381 27 C 13.057571 11.339511 10.974794 4.876753 3.506529 28 C 13.242643 11.692445 11.176796 5.071519 2.591379 29 C 12.213326 10.804993 10.180083 4.217198 3.507637 30 C 10.885445 9.433963 8.843029 2.833104 4.829320 31 C 14.603019 13.097219 12.544379 6.472119 1.157006 32 H 2.148597 2.100185 3.132246 8.600551 16.210296 33 H 2.146506 3.227269 2.130446 7.349158 14.521916 34 H 5.890271 4.294134 4.493615 4.151305 11.271799 35 H 7.557665 7.065331 6.646732 5.527983 11.008856 36 H 6.068391 4.912896 4.058944 2.554435 9.685117 37 H 10.035757 8.012138 8.053765 3.344335 7.739071 38 H 11.857908 9.952650 9.799407 4.101476 5.628495 39 H 13.965163 12.176647 11.880909 5.842576 3.486360 40 H 12.536027 11.280981 10.550509 4.846486 3.488283 41 H 10.110748 8.807161 8.109576 2.451421 5.647660 42 H 3.932641 3.307866 2.066744 4.949849 12.107402 43 H 4.152381 2.771734 2.082397 5.047783 12.325830 11 12 13 14 15 11 C 0.000000 12 C 2.090043 0.000000 13 C 3.480770 2.540946 0.000000 14 C 4.075787 3.610648 1.516100 0.000000 15 C 4.748730 4.148638 2.688002 1.557949 0.000000 16 C 5.154919 5.061693 3.900499 2.590757 1.483856 17 C 5.912068 5.765767 4.991812 3.821755 2.455261 18 C 6.496375 5.915746 5.304593 4.364068 2.818607 19 C 5.944799 4.991721 4.491232 3.864058 2.422694 20 C 4.985094 3.932175 3.168156 2.666733 1.473630 21 C 5.514860 4.809677 2.595630 1.471459 1.576281 22 C 6.628923 6.181460 3.868922 2.619411 2.689306 23 C 8.498938 8.397249 6.063654 4.791463 4.901684 24 C 8.812043 8.385984 6.016566 4.834465 4.751487 25 C 10.215641 9.658227 7.287728 6.184539 5.988050 26 C 11.294554 10.882431 8.481682 7.339261 7.203982 27 C 12.588039 12.072556 9.676745 8.583907 8.378176 28 C 12.910144 12.179243 9.840589 8.842837 8.527551 29 C 11.985518 11.105392 8.838284 7.917175 7.534404 30 C 10.621145 9.802841 7.514910 6.549938 6.206420 31 C 14.307755 13.514976 11.195683 10.235302 9.884582 32 H 1.080475 3.133888 4.463422 4.899144 5.536071 33 H 3.147918 1.079843 2.883457 4.048422 4.419488 34 H 5.199828 5.466429 4.172945 2.768113 2.222076 35 H 7.564908 6.967758 6.334242 5.356697 3.801226 36 H 5.993407 4.922713 2.756053 2.181440 2.208184 37 H 9.261849 9.314364 7.004404 5.731955 5.879161 38 H 11.216476 11.000666 8.599639 7.404587 7.375851 39 H 13.435600 13.013114 10.599902 9.482419 9.315050 40 H 12.419036 11.381877 9.208830 8.389679 7.932931 41 H 9.949670 8.987829 6.785838 5.912923 5.500368 42 H 4.146164 2.668218 1.085662 2.172169 2.889392 43 H 3.888805 3.186362 1.093264 2.118867 3.547592 16 17 18 19 20 16 C 0.000000 17 C 1.343464 0.000000 18 C 2.412991 1.451300 0.000000 19 C 2.753326 2.364514 1.342865 0.000000 20 C 2.439859 2.729925 2.353062 1.327815 0.000000 21 C 2.641854 3.733320 4.058178 3.631362 2.647662 22 C 3.128093 4.171169 4.684348 4.605416 3.886560 23 C 4.789764 5.654344 6.383901 6.663938 6.162066 24 C 4.885221 5.634137 6.059831 6.218898 5.791082 25 C 6.138810 6.715973 6.953464 7.132704 6.850829 26 C 7.201146 7.756581 8.104171 8.401294 8.149123 27 C 8.407436 8.862280 9.076415 9.369933 9.206664 28 C 8.697541 9.063307 9.054309 9.247321 9.158672 29 C 7.847365 8.196605 8.045412 8.116309 8.030183 30 C 6.540654 6.988929 6.934728 6.981854 6.797686 31 C 10.059591 10.354738 10.262208 10.457730 10.436253 32 H 5.713980 6.409850 7.121767 6.715554 5.850807 33 H 5.497400 6.099149 5.995531 4.900255 3.898648 34 H 1.081337 2.107253 3.397531 3.834256 3.427461 35 H 3.302983 2.190306 1.088142 2.157933 3.324017 36 H 3.480824 4.385469 4.372318 3.695575 2.720624 37 H 5.620461 6.433568 7.251122 7.633589 7.172772 38 H 7.243734 7.864255 8.394661 8.766328 8.460856 39 H 9.262940 9.713579 9.998688 10.355506 10.198678 40 H 8.344727 8.613033 8.283965 8.265079 8.246674 41 H 5.996943 6.429799 6.231619 6.135605 5.940175 42 H 4.293526 5.224063 5.238146 4.220642 2.924169 43 H 4.686167 5.878981 6.282536 5.516926 4.194408 21 22 23 24 25 21 C 0.000000 22 C 1.476980 0.000000 23 C 3.889070 2.423735 0.000000 24 C 3.614146 2.219427 1.365044 0.000000 25 C 4.861292 3.587361 2.540207 1.474511 0.000000 26 C 6.100873 4.727496 3.028203 2.508301 1.398861 27 C 7.279904 5.975153 4.410409 3.777488 2.419794 28 C 7.443652 6.306739 5.215409 4.270763 2.796392 29 C 6.472069 5.509467 4.953525 3.761160 2.419296 30 C 5.114022 4.125361 3.772060 2.483219 1.398101 31 C 8.819430 7.723197 6.626323 5.705124 4.230765 32 H 6.348517 7.350226 9.046657 9.484183 10.919396 33 H 5.015078 6.460676 8.787017 8.611606 9.787930 34 H 2.968237 3.104176 4.352458 4.746029 6.089030 35 H 4.875360 5.310435 6.770636 6.359774 7.071554 36 H 1.084859 2.121750 4.471017 3.898280 4.925409 37 H 4.931379 3.482268 1.079475 2.207333 2.944416 38 H 6.306044 4.853380 2.729223 2.737200 2.159375 39 H 8.226968 6.870818 5.071006 4.652050 3.402569 40 H 6.925439 6.141228 5.894527 4.628630 3.402065 41 H 4.447831 3.718647 4.033902 2.669463 2.141465 42 H 2.762204 4.151389 6.481388 6.206163 7.344925 43 H 3.050218 4.061032 6.028328 6.062247 7.324667 26 27 28 29 30 26 C 0.000000 27 C 1.383370 0.000000 28 C 2.406783 1.397989 0.000000 29 C 2.781031 2.418353 1.397031 0.000000 30 C 2.407472 2.782134 2.407441 1.384361 0.000000 31 C 3.718191 2.453201 1.434373 2.454131 3.719969 32 H 11.932341 13.255479 13.655844 12.788659 11.413002 33 H 11.072951 12.192809 12.176861 11.026810 9.779754 34 H 7.009604 8.287765 8.747912 8.036707 6.711246 35 H 8.162631 9.021229 8.927209 7.945650 6.960446 36 H 6.254518 7.311217 7.287014 6.187717 4.900483 37 H 2.916227 4.252012 5.292841 5.313932 4.314276 38 H 1.083986 2.129480 3.382881 3.864942 3.395874 39 H 2.145612 1.083829 2.153019 3.399681 3.865954 40 H 3.864958 3.399757 2.151965 1.083937 2.146325 41 H 3.384678 3.864710 3.392515 2.145922 1.082645 42 H 8.621252 9.726471 9.735326 8.630361 7.367888 43 H 8.443297 9.643687 9.869547 8.937407 7.629900 31 32 33 34 35 31 C 0.000000 32 H 15.068269 0.000000 33 H 13.463873 4.162608 0.000000 34 H 10.140700 5.622346 6.055342 0.000000 35 H 10.050205 8.163060 6.991218 4.187219 0.000000 36 H 8.600686 6.922475 4.899789 3.976741 5.118660 37 H 6.633165 9.729197 9.760083 5.056742 7.582273 38 H 4.580833 11.775339 11.291885 6.892543 8.509072 39 H 2.671448 14.060521 13.174314 9.063796 9.921786 40 H 2.672942 13.270879 11.202706 8.652862 8.125908 41 H 4.597322 10.793116 8.890608 6.313451 6.303750 42 H 11.036271 5.196338 2.577225 4.780064 6.212405 43 H 11.221753 4.791229 3.557668 4.775560 7.292571 36 37 38 39 40 36 H 0.000000 37 H 5.542844 0.000000 38 H 6.618362 2.249522 0.000000 39 H 8.315102 4.701454 2.453698 0.000000 40 H 6.497578 6.335585 4.948846 4.293537 0.000000 41 H 4.081663 4.784151 4.286900 4.948539 2.479358 42 H 2.505216 7.486246 8.870556 10.702399 8.878324 43 H 3.183349 6.905906 8.505843 10.525788 9.354244 41 42 43 41 H 0.000000 42 H 6.531400 0.000000 43 H 6.979126 1.777867 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3182249 0.0636753 0.0615098 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2068045204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.001363 -0.000517 0.000529 Rot= 1.000000 0.000013 0.000011 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2771 1322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2858 2046. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838736 A.U. after 9 cycles NFock= 9 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 0.000025830 -0.000053114 0.000008285 2 9 0.000066024 0.000024941 0.000016904 3 9 0.000065112 0.000001234 -0.000005457 4 8 0.000013111 -0.000036863 -0.000024650 5 1 -0.000002591 -0.000019202 -0.000014147 6 7 -0.000006443 0.000060099 0.000021922 7 7 -0.000017667 -0.000060136 0.000001931 8 7 -0.000024192 0.000052318 0.000048138 9 7 0.000013711 -0.000002887 -0.000017201 10 7 -0.000057404 0.000020392 0.000153897 11 6 0.000023573 0.000018706 0.000057607 12 6 0.000035216 -0.000044459 -0.000111814 13 6 0.000008758 -0.000039152 -0.000038749 14 6 -0.000007931 0.000091721 0.000030687 15 6 -0.000011502 -0.000021620 0.000040939 16 6 0.000041491 0.000016593 0.000012987 17 6 -0.000108305 -0.000045187 -0.000057477 18 6 0.000021616 0.000026230 0.000020496 19 6 0.000029122 -0.000047948 -0.000043910 20 6 -0.000089844 0.000042520 0.000031113 21 6 -0.000006294 0.000001250 -0.000043515 22 6 -0.000036211 0.000035064 0.000037686 23 6 -0.000016935 0.000007330 -0.000037127 24 6 0.000004607 -0.000009245 0.000024816 25 6 0.000000801 -0.000016570 -0.000010897 26 6 -0.000004384 -0.000004999 0.000001302 27 6 0.000003274 0.000003124 -0.000004815 28 6 -0.000023515 -0.000048104 0.000019040 29 6 0.000001585 0.000000933 -0.000005299 30 6 0.000002450 0.000022436 0.000014351 31 6 0.000078225 0.000024187 -0.000169391 32 1 -0.000001743 0.000003720 0.000006185 33 1 -0.000007325 -0.000002086 0.000004634 34 1 -0.000006936 0.000004161 0.000008718 35 1 -0.000000868 -0.000006725 0.000016216 36 1 0.000001103 -0.000002421 0.000002529 37 1 -0.000002424 0.000015645 0.000004099 38 1 -0.000000257 0.000006292 0.000000583 39 1 -0.000000298 -0.000000011 -0.000001699 40 1 -0.000000063 -0.000000029 0.000001495 41 1 -0.000001426 -0.000004365 0.000001860 42 1 0.000012968 -0.000004813 0.000003713 43 1 -0.000014020 -0.000008960 -0.000005985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169391 RMS 0.000037202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158990 RMS 0.000019325 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= -3.40D-07 DEPred=-6.87D-07 R= 4.95D-01 Trust test= 4.95D-01 RLast= 8.58D-03 DXMaxT set to 2.51D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00281 0.01032 0.01066 0.01106 0.01167 Eigenvalues --- 0.01448 0.01592 0.01634 0.01649 0.01779 Eigenvalues --- 0.01803 0.01871 0.01886 0.02002 0.02115 Eigenvalues --- 0.02123 0.02123 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02261 Eigenvalues --- 0.02345 0.02394 0.02423 0.02486 0.02542 Eigenvalues --- 0.02557 0.02587 0.02671 0.02752 0.02936 Eigenvalues --- 0.04378 0.04714 0.05068 0.05385 0.05830 Eigenvalues --- 0.06559 0.09151 0.09233 0.11190 0.12830 Eigenvalues --- 0.13202 0.15727 0.15954 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16033 Eigenvalues --- 0.16697 0.17305 0.17740 0.20288 0.20873 Eigenvalues --- 0.22012 0.22839 0.22937 0.23233 0.23442 Eigenvalues --- 0.23837 0.24000 0.24154 0.24479 0.24570 Eigenvalues --- 0.24959 0.24991 0.25000 0.25418 0.25605 Eigenvalues --- 0.26079 0.29859 0.30223 0.30480 0.31729 Eigenvalues --- 0.32058 0.33248 0.33808 0.34376 0.34912 Eigenvalues --- 0.34981 0.35231 0.35336 0.35361 0.35428 Eigenvalues --- 0.35456 0.35475 0.35635 0.35640 0.35778 Eigenvalues --- 0.35826 0.35970 0.35998 0.36112 0.40351 Eigenvalues --- 0.42120 0.42726 0.44043 0.45997 0.46033 Eigenvalues --- 0.47042 0.47937 0.47979 0.48455 0.49150 Eigenvalues --- 0.49933 0.51054 0.51798 0.52331 0.53495 Eigenvalues --- 0.54695 0.55779 0.56821 0.58866 0.60484 Eigenvalues --- 0.63380 0.64862 1.32773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.50938434D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74911 0.52913 -0.10685 -0.12798 -0.06024 RFO-DIIS coefs: 0.00753 -0.01919 0.02850 Iteration 1 RMS(Cart)= 0.00086075 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29613 0.00003 -0.00004 0.00011 0.00007 3.29620 R2 3.24260 0.00000 0.00004 -0.00004 0.00000 3.24260 R3 2.53689 -0.00007 -0.00002 -0.00008 -0.00010 2.53678 R4 2.56039 0.00006 0.00006 0.00005 0.00011 2.56050 R5 1.85432 0.00002 0.00022 -0.00016 0.00006 1.85438 R6 2.60807 0.00005 -0.00009 0.00016 0.00007 2.60814 R7 2.55631 0.00002 -0.00008 0.00009 0.00001 2.55632 R8 2.49297 -0.00007 -0.00004 -0.00008 -0.00012 2.49285 R9 2.56067 0.00001 0.00003 -0.00001 0.00001 2.56068 R10 2.49361 -0.00002 0.00003 -0.00005 -0.00002 2.49359 R11 2.53469 0.00005 0.00003 0.00005 0.00008 2.53477 R12 2.74594 -0.00003 -0.00002 -0.00005 -0.00007 2.74587 R13 2.45397 -0.00002 -0.00003 0.00000 -0.00003 2.45395 R14 2.60231 -0.00000 -0.00006 0.00007 0.00001 2.60232 R15 2.18642 0.00016 -0.00050 0.00060 0.00010 2.18653 R16 2.04180 -0.00001 0.00004 -0.00006 -0.00002 2.04178 R17 2.04061 -0.00000 0.00004 -0.00005 -0.00001 2.04059 R18 2.86501 0.00001 0.00001 0.00003 0.00003 2.86505 R19 2.05160 0.00000 0.00002 -0.00003 -0.00001 2.05160 R20 2.06597 -0.00001 0.00008 -0.00010 -0.00002 2.06595 R21 2.94410 -0.00001 0.00015 -0.00012 0.00003 2.94413 R22 2.78066 0.00001 -0.00004 0.00003 -0.00001 2.78065 R23 2.80408 -0.00002 -0.00004 -0.00002 -0.00007 2.80402 R24 2.78476 -0.00000 -0.00007 0.00004 -0.00003 2.78472 R25 2.97874 -0.00002 0.00017 -0.00019 -0.00002 2.97872 R26 2.53878 0.00002 0.00003 0.00001 0.00004 2.53882 R27 2.04343 -0.00000 0.00002 -0.00003 -0.00001 2.04343 R28 2.74256 0.00002 -0.00012 0.00009 -0.00003 2.74253 R29 2.53765 0.00000 0.00007 -0.00003 0.00004 2.53769 R30 2.05629 0.00000 0.00005 -0.00004 0.00001 2.05630 R31 2.50921 -0.00004 0.00006 -0.00008 -0.00002 2.50919 R32 2.79109 0.00002 0.00000 0.00004 0.00004 2.79113 R33 2.05009 -0.00000 0.00005 -0.00005 -0.00000 2.05008 R34 2.57956 0.00000 0.00001 -0.00000 0.00001 2.57956 R35 2.03991 -0.00001 0.00005 -0.00007 -0.00002 2.03989 R36 2.78642 0.00000 -0.00001 0.00002 0.00000 2.78642 R37 2.64346 0.00000 -0.00003 0.00004 0.00001 2.64347 R38 2.64203 0.00002 -0.00004 0.00008 0.00004 2.64207 R39 2.61419 0.00000 0.00002 -0.00004 -0.00001 2.61418 R40 2.04844 -0.00001 0.00006 -0.00008 -0.00001 2.04842 R41 2.64182 0.00000 -0.00001 0.00001 0.00000 2.64182 R42 2.04814 -0.00000 0.00004 -0.00004 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00001 0.00001 -0.00000 2.64001 R44 2.71057 -0.00000 0.00001 -0.00001 0.00001 2.71058 R45 2.61606 -0.00001 0.00004 -0.00006 -0.00003 2.61604 R46 2.04834 0.00000 0.00004 -0.00003 0.00000 2.04835 R47 2.04590 -0.00000 0.00004 -0.00005 -0.00001 2.04589 A1 1.55205 -0.00002 -0.00006 0.00001 -0.00004 1.55201 A2 1.87134 0.00003 -0.00012 0.00027 0.00016 1.87149 A3 1.79630 -0.00002 0.00006 -0.00016 -0.00011 1.79619 A4 1.79485 -0.00004 0.00008 -0.00024 -0.00017 1.79469 A5 1.90637 0.00000 -0.00010 0.00015 0.00005 1.90642 A6 2.09419 -0.00005 0.00014 -0.00032 -0.00018 2.09401 A7 2.28248 0.00004 -0.00004 0.00018 0.00013 2.28261 A8 1.95579 0.00000 0.00002 -0.00003 -0.00001 1.95578 A9 1.99976 0.00004 -0.00007 0.00025 0.00019 1.99995 A10 2.15783 -0.00002 -0.00000 -0.00007 -0.00007 2.15776 A11 2.12560 -0.00003 0.00007 -0.00018 -0.00012 2.12548 A12 1.92745 0.00001 0.00003 0.00000 0.00003 1.92748 A13 2.21062 -0.00000 -0.00007 0.00007 -0.00000 2.21062 A14 2.14509 -0.00001 0.00004 -0.00008 -0.00004 2.14505 A15 1.93334 -0.00002 0.00006 -0.00018 -0.00011 1.93323 A16 1.88706 0.00000 -0.00012 0.00017 0.00004 1.88710 A17 1.90084 0.00001 0.00004 -0.00003 0.00000 1.90084 A18 1.95736 0.00001 -0.00011 0.00026 0.00015 1.95751 A19 1.87590 -0.00000 0.00011 -0.00022 -0.00011 1.87579 A20 1.90869 -0.00000 0.00002 0.00000 0.00002 1.90871 A21 1.96985 -0.00003 0.00003 -0.00021 -0.00018 1.96967 A22 2.01229 0.00001 0.00011 -0.00012 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-0.00000 2.08768 A60 2.07347 -0.00001 -0.00003 0.00002 -0.00001 2.07345 A61 2.10930 -0.00000 0.00002 -0.00002 0.00000 2.10930 A62 2.10001 0.00000 -0.00005 0.00005 0.00000 2.10001 A63 2.07388 0.00000 0.00003 -0.00004 -0.00001 2.07387 A64 2.09159 0.00000 0.00005 -0.00005 0.00000 2.09159 A65 2.10053 -0.00000 0.00004 -0.00005 -0.00001 2.10053 A66 2.09106 -0.00000 -0.00009 0.00009 0.00001 2.09107 A67 2.09124 -0.00000 -0.00011 0.00010 -0.00000 2.09124 A68 2.09473 0.00002 0.00006 -0.00005 0.00001 2.09474 A69 2.09721 -0.00002 0.00005 -0.00005 -0.00001 2.09721 A70 2.09249 0.00000 0.00007 -0.00006 0.00001 2.09250 A71 2.09060 -0.00000 -0.00009 0.00008 -0.00001 2.09060 A72 2.10009 0.00000 0.00002 -0.00002 -0.00001 2.10008 A73 2.10828 0.00000 -0.00001 0.00000 -0.00000 2.10828 A74 2.07370 -0.00000 -0.00005 0.00004 -0.00001 2.07369 A75 2.10120 0.00000 0.00005 -0.00004 0.00001 2.10121 A76 3.14206 -0.00010 -0.00100 -0.00016 -0.00116 3.14090 A77 3.14203 0.00000 -0.00010 0.00034 0.00025 3.14227 D1 0.01126 0.00002 0.00021 0.00022 0.00044 0.01169 D2 3.12958 0.00001 0.00009 0.00015 0.00024 3.12982 D3 -0.01032 -0.00002 -0.00021 -0.00022 -0.00043 -0.01075 D4 3.13518 -0.00001 -0.00010 -0.00010 -0.00019 3.13499 D5 -0.80151 0.00000 -0.00043 0.00045 0.00003 -0.80148 D6 1.75639 -0.00000 -0.00044 0.00026 -0.00018 1.75621 D7 2.97809 -0.00000 -0.00034 0.00019 -0.00015 2.97794 D8 -0.00886 0.00001 0.00006 0.00017 0.00023 -0.00863 D9 3.13342 0.00000 0.00004 -0.00003 0.00001 3.13343 D10 0.00932 -0.00002 -0.00008 -0.00020 -0.00028 0.00905 D11 -3.12466 0.00000 0.00018 -0.00013 0.00006 -3.12460 D12 0.00144 -0.00000 -0.00003 -0.00005 -0.00008 0.00136 D13 3.12691 0.00000 0.00004 0.00006 0.00009 3.12700 D14 0.00471 -0.00000 -0.00002 -0.00008 -0.00009 0.00461 D15 -3.13757 0.00001 0.00001 0.00012 0.00012 -3.13744 D16 -0.00715 0.00001 0.00007 0.00017 0.00024 -0.00691 D17 3.12718 -0.00000 -0.00018 0.00010 -0.00008 3.12710 D18 -3.13029 0.00001 -0.00001 0.00005 0.00004 -3.13026 D19 0.00403 -0.00001 -0.00026 -0.00002 -0.00028 0.00375 D20 -0.88561 -0.00000 -0.00001 -0.00003 -0.00005 -0.88566 D21 -3.03684 -0.00001 0.00016 -0.00036 -0.00019 -3.03704 D22 1.17397 -0.00001 0.00018 -0.00043 -0.00025 1.17372 D23 2.23588 0.00001 0.00007 0.00010 0.00017 2.23605 D24 0.08464 -0.00000 0.00025 -0.00022 0.00003 0.08467 D25 -1.98773 -0.00001 0.00027 -0.00030 -0.00003 -1.98776 D26 -0.00889 -0.00001 -0.00015 -0.00017 -0.00032 -0.00921 D27 -3.12866 -0.00001 -0.00004 -0.00010 -0.00014 -3.12879 D28 0.00064 -0.00000 -0.00002 -0.00001 -0.00003 0.00062 D29 -3.13925 0.00000 0.00005 0.00007 0.00011 -3.13914 D30 1.13940 -0.00000 0.00073 -0.00033 0.00040 1.13981 D31 -1.37459 0.00001 0.00065 -0.00000 0.00065 -1.37394 D32 -2.68199 0.00000 0.00070 -0.00012 0.00058 -2.68142 D33 -3.03368 -0.00000 0.00054 -0.00006 0.00048 -3.03320 D34 0.73552 0.00001 0.00047 0.00026 0.00073 0.73625 D35 -0.57189 0.00000 0.00051 0.00015 0.00066 -0.57124 D36 -0.93531 0.00000 0.00058 -0.00005 0.00053 -0.93478 D37 2.83388 0.00001 0.00050 0.00027 0.00078 2.83466 D38 1.52647 0.00001 0.00055 0.00016 0.00070 1.52718 D39 -0.04734 0.00001 0.00009 0.00001 0.00010 -0.04724 D40 -2.56787 0.00002 0.00010 0.00015 0.00026 -2.56762 D41 2.45269 -0.00001 0.00014 -0.00035 -0.00021 2.45248 D42 -0.06785 -0.00001 0.00015 -0.00021 -0.00005 -0.06790 D43 0.09716 -0.00000 -0.00013 0.00013 -0.00001 0.09716 D44 2.66393 -0.00001 0.00000 0.00009 0.00009 2.66402 D45 -2.35277 0.00001 -0.00009 0.00002 -0.00007 -2.35284 D46 0.21400 0.00001 0.00004 -0.00001 0.00003 0.21403 D47 -2.87938 0.00002 0.00026 0.00032 0.00057 -2.87880 D48 0.27545 0.00002 0.00037 0.00027 0.00064 0.27608 D49 -0.28732 0.00000 0.00019 0.00020 0.00039 -0.28692 D50 2.86750 0.00000 0.00031 0.00015 0.00046 2.86796 D51 2.28291 0.00000 0.00038 0.00024 0.00062 2.28353 D52 -0.84545 0.00000 0.00050 0.00019 0.00068 -0.84476 D53 0.08531 -0.00001 -0.00029 -0.00036 -0.00065 0.08466 D54 3.06964 -0.00001 -0.00021 -0.00050 -0.00071 3.06893 D55 -2.46539 -0.00000 -0.00023 -0.00021 -0.00045 -2.46584 D56 0.51893 -0.00000 -0.00015 -0.00035 -0.00050 0.51843 D57 1.25466 -0.00000 -0.00037 -0.00029 -0.00065 1.25400 D58 -2.04420 -0.00001 -0.00028 -0.00042 -0.00071 -2.04491 D59 -0.19715 -0.00001 -0.00009 -0.00017 -0.00026 -0.19742 D60 -2.55508 0.00000 0.00004 -0.00018 -0.00014 -2.55521 D61 2.31967 -0.00000 0.00012 -0.00013 -0.00001 2.31965 D62 -0.03826 0.00000 0.00025 -0.00014 0.00011 -0.03815 D63 3.13734 0.00000 0.00009 -0.00006 0.00003 3.13737 D64 -0.19924 -0.00000 0.00004 -0.00023 -0.00019 -0.19943 D65 -0.01763 0.00000 -0.00003 -0.00001 -0.00004 -0.01766 D66 2.92898 -0.00000 -0.00007 -0.00018 -0.00025 2.92873 D67 -2.83183 0.00000 -0.00026 0.00014 -0.00012 -2.83195 D68 0.50973 0.00000 -0.00048 0.00045 -0.00004 0.50969 D69 0.50056 0.00001 -0.00021 0.00031 0.00009 0.50066 D70 -2.44106 0.00001 -0.00044 0.00061 0.00017 -2.44089 D71 -0.27305 -0.00002 0.00024 -0.00049 -0.00025 -0.27330 D72 2.65423 -0.00002 0.00049 -0.00083 -0.00034 2.65389 D73 2.73062 0.00001 0.00004 0.00034 0.00039 2.73101 D74 -0.24760 0.00001 -0.00005 0.00050 0.00045 -0.24715 D75 -0.12432 0.00001 0.00060 0.00015 0.00075 -0.12357 D76 2.99268 0.00000 0.00047 0.00008 0.00055 2.99323 D77 1.20874 0.00001 0.00064 0.00015 0.00079 1.20952 D78 -1.95745 0.00001 0.00051 0.00008 0.00058 -1.95687 D79 -2.71722 0.00001 0.00046 0.00020 0.00066 -2.71656 D80 0.39978 0.00000 0.00033 0.00012 0.00045 0.40023 D81 0.00785 0.00002 0.00018 0.00018 0.00035 0.00821 D82 -3.13560 0.00001 0.00011 0.00010 0.00020 -3.13540 D83 -3.13806 0.00000 0.00005 0.00004 0.00009 -3.13797 D84 0.00167 -0.00000 -0.00002 -0.00004 -0.00006 0.00162 D85 -3.09754 -0.00000 -0.00009 -0.00012 -0.00021 -3.09775 D86 0.04417 -0.00000 -0.00007 -0.00014 -0.00021 0.04396 D87 0.04600 0.00000 -0.00002 -0.00003 -0.00005 0.04594 D88 -3.09548 0.00000 -0.00000 -0.00005 -0.00005 -3.09553 D89 -3.13954 -0.00000 -0.00000 -0.00001 -0.00001 -3.13955 D90 0.00507 -0.00000 0.00000 -0.00002 -0.00002 0.00505 D91 0.00194 -0.00000 -0.00002 0.00001 -0.00001 0.00193 D92 -3.13664 -0.00000 -0.00002 -0.00000 -0.00002 -3.13666 D93 3.14011 -0.00000 -0.00001 0.00001 0.00000 3.14012 D94 -0.00097 -0.00000 0.00001 -0.00001 0.00000 -0.00097 D95 -0.00136 0.00000 0.00001 -0.00001 0.00000 -0.00136 D96 3.14074 -0.00000 0.00002 -0.00002 -0.00000 3.14074 D97 -0.00123 0.00000 0.00001 -0.00000 0.00001 -0.00122 D98 -3.14127 0.00000 0.00001 -0.00001 -0.00000 -3.14127 D99 3.13739 0.00000 0.00001 0.00001 0.00002 3.13741 D100 -0.00265 0.00000 0.00001 0.00000 0.00001 -0.00264 D101 -0.00007 -0.00000 0.00001 -0.00001 -0.00000 -0.00008 D102 -3.14068 -0.00000 0.00001 -0.00002 -0.00001 -3.14069 D103 3.13998 0.00000 0.00001 0.00000 0.00001 3.13998 D104 -0.00063 0.00000 0.00001 -0.00001 0.00000 -0.00063 D105 0.00064 -0.00000 -0.00001 0.00001 -0.00000 0.00064 D106 -3.14157 -0.00000 -0.00001 0.00001 0.00000 -3.14157 D107 3.14124 -0.00000 -0.00001 0.00002 0.00001 3.14125 D108 -0.00097 0.00000 -0.00001 0.00002 0.00001 -0.00096 D109 0.00009 0.00000 0.00001 -0.00000 0.00000 0.00010 D110 3.14117 0.00000 -0.00001 0.00001 0.00001 3.14118 D111 -3.14088 -0.00000 0.00000 -0.00000 0.00000 -3.14088 D112 0.00020 0.00000 -0.00001 0.00001 0.00000 0.00020 Item Value Threshold Converged? Maximum Force 0.000159 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.004418 0.000006 NO RMS Displacement 0.000861 0.000004 NO Predicted change in Energy=-2.576648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.671162 5.299477 7.286176 2 9 0 -1.139073 7.911314 3.752952 3 9 0 3.817291 9.713470 3.887018 4 8 0 3.131607 5.688282 4.876354 5 1 0 3.393085 5.428330 3.966959 6 7 0 5.365413 7.360247 0.983844 7 7 0 4.546592 5.968925 2.549211 8 7 0 5.013860 7.102985 3.125174 9 7 0 2.002431 7.550122 8.467548 10 7 0 -0.394285 9.350833 15.463537 11 6 0 4.777656 6.175106 1.266512 12 6 0 5.491550 7.917765 2.172729 13 6 0 4.922814 7.276816 4.564916 14 6 0 3.513180 7.003065 5.051339 15 6 0 2.371563 8.052865 4.903394 16 6 0 1.031095 7.534929 4.533783 17 6 0 0.075248 8.370546 4.094407 18 6 0 0.271626 9.803232 4.217173 19 6 0 1.548795 10.217345 4.190779 20 6 0 2.586433 9.407067 4.363485 21 6 0 3.009108 7.632284 6.282263 22 6 0 2.257530 6.941021 7.349419 23 6 0 1.039047 5.498553 8.868943 24 6 0 1.309448 6.748283 9.346866 25 6 0 0.936850 7.290559 10.666447 26 6 0 0.278621 6.507892 11.620905 27 6 0 -0.066058 7.032881 12.853496 28 6 0 0.246105 8.361685 13.155501 29 6 0 0.904711 9.152540 12.210789 30 6 0 1.244682 8.617846 10.979961 31 6 0 -0.108488 8.909674 14.432767 32 1 0 4.512415 5.444600 0.515906 33 1 0 5.907042 8.891026 2.387616 34 1 0 0.827736 6.477616 4.633868 35 1 0 -0.575973 10.420338 4.508411 36 1 0 3.608919 8.438462 6.691186 37 1 0 0.512991 4.689714 9.352975 38 1 0 0.032141 5.474502 11.405590 39 1 0 -0.575678 6.419031 13.587089 40 1 0 1.146476 10.182755 12.445588 41 1 0 1.754827 9.223546 10.241731 42 1 0 5.250485 8.283639 4.804903 43 1 0 5.584018 6.554830 5.051488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215629 0.000000 3 F 5.970216 5.275537 0.000000 4 O 2.844523 4.943947 4.201319 0.000000 5 H 3.741500 5.172181 4.306828 0.981297 0.000000 6 N 7.590366 7.090838 4.045091 4.789258 4.064648 7 N 5.581675 6.127695 4.042676 2.737980 1.905999 8 N 5.633845 6.237474 2.970996 2.934432 2.477899 9 N 2.563353 5.676876 5.380990 4.199781 5.166355 10 N 9.356750 11.822213 12.324150 11.744557 12.724052 11 C 6.830328 6.648645 4.506592 3.997178 3.125240 12 C 6.899140 6.816327 2.994409 4.224868 3.717540 13 C 4.678500 6.148849 2.760255 2.414302 2.472756 14 C 3.360020 4.914691 2.965540 1.380170 1.915749 15 C 3.708012 3.697042 2.425028 2.483878 2.967929 16 C 3.603138 2.336876 3.595447 2.817732 3.215283 17 C 4.708057 1.342408 3.981124 4.140931 4.436318 18 C 5.626837 2.405188 3.562134 5.054387 5.380137 19 C 5.812218 3.568488 2.343552 4.846413 5.136746 20 C 5.123684 4.060717 1.354960 3.793364 4.079003 21 C 2.870528 4.866485 3.274400 2.402234 3.219547 22 C 1.744274 5.041127 4.701867 2.906788 3.875404 23 C 1.715911 6.061269 7.092513 4.511715 5.438370 24 C 2.544861 6.216089 6.700116 4.942605 5.918380 25 C 3.991221 7.245081 7.754231 6.396047 7.374559 26 C 4.710553 8.116904 9.089055 7.368871 8.333560 27 C 6.084214 9.205591 10.132309 8.698724 9.670097 28 C 6.771771 9.514698 10.024245 9.166105 10.145805 29 C 6.299631 8.789351 8.836455 8.411544 9.382029 30 C 4.983723 7.642718 7.624208 7.028289 7.998177 31 C 8.202099 10.775773 11.281430 10.592479 11.572118 32 H 7.343728 6.964371 5.483689 4.580340 3.628075 33 H 7.405254 7.243736 2.700311 4.914715 4.561202 34 H 3.022270 2.588405 4.468331 2.447380 2.850751 35 H 6.244102 2.680112 4.492946 6.022780 6.400525 36 H 3.736595 5.608434 3.087462 3.329404 4.065574 37 H 2.446391 6.668454 8.126083 5.281518 6.152208 38 H 4.436957 8.116197 9.424709 7.230720 8.162800 39 H 6.782565 9.962659 11.146430 9.494991 10.453682 40 H 7.123287 9.270658 8.977896 9.024097 9.976921 41 H 4.913311 7.225017 6.698968 6.571217 7.514008 42 H 5.279536 6.486268 2.222830 3.351213 3.507831 43 H 4.677626 6.980415 3.801883 2.606893 2.691727 6 7 8 9 10 6 N 0.000000 7 N 2.248693 0.000000 8 N 2.185193 1.355052 0.000000 9 N 8.206798 6.633224 6.148951 0.000000 10 N 15.709808 14.234795 13.657820 7.611220 0.000000 11 C 1.352746 1.319552 2.090784 7.838843 15.439874 12 C 1.319161 2.198332 1.341345 7.206515 14.606242 13 C 3.609285 2.432117 1.453053 4.881994 12.302561 14 C 4.483622 2.897936 2.443796 3.775197 11.366360 15 C 4.980536 3.823054 3.323564 3.618315 10.993236 16 C 5.605257 4.330083 4.246549 4.051942 11.170887 17 C 6.219498 5.305500 5.189992 4.848866 11.420969 18 C 6.509168 5.979912 5.565302 5.112522 11.275141 19 C 5.745783 5.452578 4.779271 5.060694 11.471768 20 C 4.830547 4.353693 3.568559 4.542316 11.493432 21 C 5.805121 4.366498 3.777089 2.407409 9.941442 22 C 7.096143 5.406180 5.046567 1.298573 8.870074 23 C 9.184669 7.243144 7.166883 2.301774 7.770661 24 C 9.314800 7.569321 7.249685 1.377088 6.862189 25 C 10.647527 8.981452 8.574846 2.457233 5.387831 26 C 11.821550 10.040005 9.744438 3.741848 4.827104 27 C 13.057438 11.339613 10.975004 4.876753 3.506130 28 C 13.242335 11.692428 11.176908 5.071510 2.591436 29 C 12.212881 10.804850 10.180087 4.217177 3.508145 30 C 10.885051 9.433819 8.843030 2.833096 4.829693 31 C 14.602666 13.097202 12.544490 6.472109 1.157060 32 H 2.148552 2.100098 3.132087 8.600108 16.210059 33 H 2.146444 3.227323 2.130459 7.349121 14.522322 34 H 5.890012 4.293536 4.493426 4.150576 11.270778 35 H 7.555581 7.063584 6.645631 5.528207 11.008707 36 H 6.068078 4.912617 4.058793 2.554489 9.685670 37 H 10.035941 8.012336 8.054018 3.344301 7.738742 38 H 11.858019 9.952897 9.799733 4.101503 5.628029 39 H 13.965108 12.176822 11.881178 5.842578 3.485602 40 H 12.535452 11.280755 10.550439 4.846464 3.489134 41 H 10.110228 8.806894 8.109468 2.451404 5.648198 42 H 3.932728 3.307796 2.066743 4.950038 12.108213 43 H 4.152375 2.771449 2.082363 5.048548 12.327550 11 12 13 14 15 11 C 0.000000 12 C 2.089913 0.000000 13 C 3.480561 2.541031 0.000000 14 C 4.075455 3.610682 1.516118 0.000000 15 C 4.747860 4.148386 2.688066 1.557966 0.000000 16 C 5.153727 5.061304 3.900394 2.590655 1.483821 17 C 5.910126 5.764910 4.991645 3.821662 2.455289 18 C 6.494152 5.914587 5.304456 4.363994 2.818585 19 C 5.942775 4.990582 4.491180 3.864061 2.422755 20 C 4.983801 3.931557 3.168157 2.666689 1.473612 21 C 5.514426 4.809604 2.595748 1.471455 1.576271 22 C 6.628682 6.181508 3.869102 2.619480 2.689282 23 C 8.498933 8.397419 6.063869 4.791553 4.901600 24 C 8.811874 8.386054 6.016876 4.834552 4.751259 25 C 10.215419 9.658257 7.288125 6.184623 5.987678 26 C 11.294490 10.882573 8.482143 7.339398 7.203631 27 C 12.587912 12.072647 9.677236 8.584024 8.377737 28 C 12.909847 12.179205 9.841072 8.842910 8.527028 29 C 11.985074 11.105242 8.838713 7.917201 7.533854 30 C 10.620733 9.802721 7.515305 6.549973 6.205943 31 C 14.307430 13.514912 11.196192 10.235371 9.884013 32 H 1.080463 3.133738 4.463174 4.898718 5.535011 33 H 3.147794 1.079836 2.883577 4.048505 4.419419 34 H 5.199276 5.466480 4.172905 2.768030 2.222039 35 H 7.562622 6.966572 6.334160 5.356650 3.801172 36 H 5.992980 4.922588 2.756223 2.181428 2.208152 37 H 9.262000 9.314628 7.004652 5.732085 5.879102 38 H 11.216579 11.000927 8.600106 7.404771 7.375594 39 H 13.435561 13.013265 10.600415 9.482556 9.314623 40 H 12.418472 11.381629 9.209245 8.389674 7.932336 41 H 9.949123 8.987600 6.786172 5.912910 5.499882 42 H 4.146045 2.668392 1.085659 2.172287 2.889836 43 H 3.888503 3.186439 1.093255 2.118793 3.547662 16 17 18 19 20 16 C 0.000000 17 C 1.343484 0.000000 18 C 2.412930 1.451284 0.000000 19 C 2.753365 2.364592 1.342887 0.000000 20 C 2.439872 2.729987 2.353016 1.327806 0.000000 21 C 2.641817 3.733535 4.058500 3.631716 2.647682 22 C 3.128047 4.171451 4.684767 4.605824 3.886562 23 C 4.789624 5.654507 6.384212 6.664237 6.161983 24 C 4.884880 5.634120 6.059995 6.219076 5.790847 25 C 6.138254 6.715686 6.953358 7.132659 6.850405 26 C 7.200578 7.756224 8.103984 8.401199 8.148702 27 C 8.406748 8.861769 9.076065 9.369697 9.206125 28 C 8.696767 9.062709 9.053862 9.246984 9.158029 29 C 7.846595 8.196046 8.045004 8.115985 8.029517 30 C 6.539995 6.988533 6.934499 6.981681 6.797126 31 C 10.058750 10.354038 10.261642 10.457290 10.435537 32 H 5.712478 6.407440 7.119083 6.713183 5.849309 33 H 5.497262 6.098677 5.994774 4.899473 3.898308 34 H 1.081334 2.107236 3.397443 3.834296 3.427507 35 H 3.302861 2.190236 1.088147 2.157947 3.323933 36 H 3.480796 4.385739 4.372741 3.696021 2.720637 37 H 5.620346 6.433714 7.251399 7.633863 7.172698 38 H 7.243272 7.863989 8.394557 8.766315 8.460538 39 H 9.262251 9.713039 9.998303 10.355251 10.198145 40 H 8.343917 8.612425 8.283490 8.264680 8.245942 41 H 5.996323 6.429479 6.231471 6.135480 5.939615 42 H 4.293871 5.224504 5.238666 4.221241 2.924742 43 H 4.685906 5.878722 6.282492 5.517051 4.194534 21 22 23 24 25 21 C 0.000000 22 C 1.477003 0.000000 23 C 3.889069 2.423709 0.000000 24 C 3.614152 2.219414 1.365047 0.000000 25 C 4.861285 3.587345 2.540226 1.474512 0.000000 26 C 6.100894 4.727501 3.028252 2.508315 1.398864 27 C 7.279905 5.975145 4.410451 3.777494 2.419794 28 C 7.443629 6.306719 5.215445 4.270769 2.796396 29 C 6.472023 5.509433 4.953545 3.761159 2.419298 30 C 5.113990 4.125340 3.772091 2.483235 1.398121 31 C 8.819402 7.723176 6.626366 5.705133 4.230773 32 H 6.347974 7.349877 9.046569 9.483904 10.919052 33 H 5.015050 6.460724 8.787141 8.611642 9.787918 34 H 2.967971 3.103752 4.351904 4.745277 6.088085 35 H 4.875715 5.310905 6.771004 6.359987 7.071460 36 H 1.084857 2.121758 4.471010 3.898321 4.925478 37 H 4.931388 3.482246 1.079464 2.207280 2.944360 38 H 6.306095 4.853406 2.729289 2.737220 2.159373 39 H 8.226977 6.870812 5.071047 4.652053 3.402566 40 H 6.925379 6.141190 5.894547 4.628632 3.402071 41 H 4.447777 3.718615 4.033914 2.669471 2.141474 42 H 2.762359 4.151502 6.481461 6.206329 7.345159 43 H 3.050553 4.061422 6.028718 6.062973 7.325655 26 27 28 29 30 26 C 0.000000 27 C 1.383364 0.000000 28 C 2.406780 1.397989 0.000000 29 C 2.781027 2.418351 1.397031 0.000000 30 C 2.407485 2.782137 2.407436 1.384347 0.000000 31 C 3.718195 2.453212 1.434377 2.454128 3.719960 32 H 11.932167 13.255231 13.655407 12.788066 11.412450 33 H 11.073033 12.192836 12.176771 11.026623 9.779602 34 H 7.008646 8.286704 8.746784 8.035600 6.710240 35 H 8.162422 9.020826 8.926703 7.945209 6.960224 36 H 6.254607 7.311305 7.287097 6.187783 4.900550 37 H 2.916197 4.251984 5.292806 5.313883 4.314240 38 H 1.083978 2.129464 3.382868 3.864931 3.395883 39 H 2.145601 1.083828 2.153022 3.399681 3.865956 40 H 3.864956 3.399755 2.151962 1.083939 2.146310 41 H 3.384683 3.864705 3.392506 2.145909 1.082637 42 H 8.621519 9.726761 9.735625 8.630637 7.368141 43 H 8.444328 9.644854 9.870819 8.938657 7.631032 31 32 33 34 35 31 C 0.000000 32 H 15.067797 0.000000 33 H 13.463752 4.162467 0.000000 34 H 10.139519 5.621530 6.055539 0.000000 35 H 10.049551 8.160255 6.990426 4.187027 0.000000 36 H 8.600770 6.921965 4.899683 3.976488 5.119146 37 H 6.633142 9.729288 9.760279 5.056246 7.582591 38 H 4.580828 11.775354 11.292074 6.891692 8.508946 39 H 2.671468 14.060371 13.174392 9.062735 9.921333 40 H 2.672930 13.270153 11.202426 8.651741 8.125395 41 H 4.597308 10.792423 8.890365 6.312508 6.303642 42 H 11.036589 5.196189 2.577452 4.780344 6.212970 43 H 11.223115 4.790871 3.557860 4.775205 7.292638 36 37 38 39 40 36 H 0.000000 37 H 5.542834 0.000000 38 H 6.618459 2.249519 0.000000 39 H 8.315193 4.701431 2.453674 0.000000 40 H 6.497640 6.335539 4.948836 4.293537 0.000000 41 H 4.081714 4.784107 4.286904 4.948533 2.479346 42 H 2.505349 7.486329 8.870819 10.702698 8.878604 43 H 3.183974 6.906285 8.506765 10.526955 9.355550 41 42 43 41 H 0.000000 42 H 6.531627 0.000000 43 H 6.980213 1.777872 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3182967 0.0636765 0.0615116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2468133177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.001526 -0.000726 0.000432 Rot= 1.000000 0.000012 0.000004 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3216 3153. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1772 1237. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838761 A.U. after 7 cycles NFock= 7 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 -0.000007252 -0.000017807 -0.000008827 2 9 0.000031982 0.000009242 0.000004658 3 9 0.000036476 0.000002826 0.000008372 4 8 0.000003957 -0.000033695 0.000005967 5 1 -0.000007301 0.000017379 0.000008295 6 7 0.000004901 -0.000004777 0.000023059 7 7 0.000033138 0.000005831 -0.000051095 8 7 0.000010234 0.000052447 0.000062595 9 7 -0.000002454 0.000000476 -0.000018226 10 7 -0.000014872 0.000012146 0.000020486 11 6 -0.000029006 -0.000042144 -0.000021299 12 6 -0.000003814 -0.000010761 -0.000023609 13 6 0.000000641 -0.000017178 -0.000024884 14 6 0.000002968 0.000057517 0.000001309 15 6 -0.000019460 -0.000020797 0.000048624 16 6 0.000022160 0.000016243 0.000006585 17 6 -0.000052781 -0.000026517 -0.000030302 18 6 0.000020230 0.000026199 0.000021368 19 6 0.000016684 -0.000048410 -0.000031925 20 6 -0.000052447 0.000045195 0.000001195 21 6 -0.000010310 -0.000018404 -0.000037645 22 6 0.000000096 0.000018852 0.000028606 23 6 0.000014288 0.000001384 -0.000010176 24 6 -0.000012597 -0.000004541 0.000011563 25 6 0.000000892 -0.000004582 -0.000006496 26 6 0.000002331 0.000001434 -0.000006653 27 6 -0.000003628 0.000004610 0.000008493 28 6 -0.000010880 0.000001520 0.000005910 29 6 0.000000446 0.000002386 -0.000001393 30 6 0.000001653 0.000000463 0.000002265 31 6 0.000023977 -0.000016790 -0.000023447 32 1 0.000000253 -0.000003244 -0.000005145 33 1 -0.000002744 0.000000886 0.000009259 34 1 -0.000003988 0.000000074 0.000005750 35 1 0.000001105 -0.000001375 0.000009260 36 1 0.000006285 -0.000001207 -0.000001080 37 1 -0.000001110 0.000004217 0.000004583 38 1 -0.000000992 0.000000817 -0.000000263 39 1 -0.000000588 0.000001023 -0.000000581 40 1 -0.000000338 -0.000000933 0.000000748 41 1 0.000000415 -0.000001588 -0.000001988 42 1 0.000006153 -0.000000876 0.000008003 43 1 -0.000004703 -0.000007536 -0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062595 RMS 0.000019527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042321 RMS 0.000009863 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= -2.44D-07 DEPred=-2.58D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 3.80D-03 DXMaxT set to 2.51D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00339 0.00964 0.01071 0.01106 0.01175 Eigenvalues --- 0.01448 0.01596 0.01637 0.01681 0.01768 Eigenvalues --- 0.01803 0.01869 0.01887 0.02031 0.02114 Eigenvalues --- 0.02116 0.02124 0.02173 0.02178 0.02208 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02289 Eigenvalues --- 0.02351 0.02395 0.02427 0.02478 0.02543 Eigenvalues --- 0.02548 0.02574 0.02647 0.02701 0.02949 Eigenvalues --- 0.04537 0.04855 0.05091 0.05740 0.06584 Eigenvalues --- 0.07502 0.09155 0.09235 0.11277 0.12824 Eigenvalues --- 0.13466 0.15694 0.15864 0.15988 0.15997 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16032 Eigenvalues --- 0.16775 0.17561 0.17815 0.20292 0.20893 Eigenvalues --- 0.22015 0.22745 0.22984 0.23077 0.23292 Eigenvalues --- 0.23838 0.24015 0.24322 0.24515 0.24581 Eigenvalues --- 0.24989 0.25000 0.25078 0.25480 0.25751 Eigenvalues --- 0.26116 0.29907 0.30326 0.30420 0.32033 Eigenvalues --- 0.33034 0.33261 0.34359 0.34767 0.34867 Eigenvalues --- 0.34982 0.35244 0.35351 0.35375 0.35433 Eigenvalues --- 0.35456 0.35475 0.35634 0.35740 0.35788 Eigenvalues --- 0.35883 0.35969 0.35995 0.36707 0.40384 Eigenvalues --- 0.42131 0.42727 0.45214 0.45999 0.46034 Eigenvalues --- 0.46993 0.47562 0.47981 0.48666 0.49473 Eigenvalues --- 0.49914 0.51376 0.51834 0.52496 0.52924 Eigenvalues --- 0.54741 0.55741 0.56437 0.58795 0.60914 Eigenvalues --- 0.64653 0.67948 1.31170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.63759038D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85548 -0.37832 -0.19478 -0.32591 -0.15921 RFO-DIIS coefs: 0.10198 0.01151 0.04120 0.04803 Iteration 1 RMS(Cart)= 0.00107666 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29620 0.00001 0.00006 0.00004 0.00010 3.29630 R2 3.24260 -0.00000 0.00003 -0.00002 0.00001 3.24261 R3 2.53678 -0.00003 -0.00022 0.00009 -0.00013 2.53665 R4 2.56050 0.00003 0.00024 -0.00008 0.00016 2.56066 R5 1.85438 -0.00001 0.00026 -0.00023 0.00003 1.85442 R6 2.60814 0.00001 0.00009 -0.00003 0.00006 2.60821 R7 2.55632 0.00000 -0.00004 0.00005 0.00001 2.55633 R8 2.49285 0.00001 -0.00024 0.00017 -0.00007 2.49278 R9 2.56068 0.00004 0.00007 0.00002 0.00009 2.56077 R10 2.49359 -0.00001 -0.00003 -0.00000 -0.00003 2.49356 R11 2.53477 -0.00000 0.00018 -0.00012 0.00006 2.53483 R12 2.74587 0.00001 -0.00003 -0.00001 -0.00004 2.74584 R13 2.45395 -0.00001 -0.00008 0.00003 -0.00005 2.45390 R14 2.60232 0.00000 0.00004 -0.00003 0.00001 2.60233 R15 2.18653 0.00003 -0.00005 0.00011 0.00007 2.18659 R16 2.04178 0.00001 -0.00003 0.00003 0.00000 2.04178 R17 2.04059 0.00000 -0.00002 0.00002 0.00000 2.04060 R18 2.86505 0.00002 0.00016 -0.00008 0.00008 2.86513 R19 2.05160 0.00000 0.00001 -0.00001 -0.00000 2.05160 R20 2.06595 0.00000 -0.00001 0.00001 -0.00000 2.06595 R21 2.94413 -0.00000 0.00005 0.00008 0.00013 2.94426 R22 2.78065 -0.00001 -0.00006 -0.00001 -0.00006 2.78058 R23 2.80402 -0.00001 -0.00011 -0.00001 -0.00012 2.80390 R24 2.78472 0.00001 -0.00008 0.00005 -0.00002 2.78470 R25 2.97872 -0.00002 -0.00003 -0.00003 -0.00006 2.97866 R26 2.53882 0.00001 0.00009 -0.00004 0.00005 2.53887 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.74253 0.00001 -0.00008 0.00003 -0.00005 2.74248 R29 2.53769 -0.00001 0.00006 0.00000 0.00006 2.53775 R30 2.05630 0.00000 0.00004 -0.00002 0.00002 2.05632 R31 2.50919 -0.00004 -0.00004 0.00000 -0.00004 2.50915 R32 2.79113 0.00001 0.00003 0.00002 0.00005 2.79118 R33 2.05008 0.00000 0.00000 0.00001 0.00001 2.05009 R34 2.57956 -0.00000 0.00001 -0.00000 0.00000 2.57957 R35 2.03989 -0.00000 -0.00001 -0.00001 -0.00001 2.03988 R36 2.78642 -0.00000 -0.00002 0.00001 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 0.00001 0.00000 2.64347 R38 2.64207 0.00000 0.00008 -0.00005 0.00003 2.64209 R39 2.61418 0.00001 -0.00005 0.00007 0.00001 2.61419 R40 2.04842 -0.00000 0.00000 -0.00001 -0.00001 2.04841 R41 2.64182 -0.00000 0.00001 -0.00002 -0.00001 2.64181 R42 2.04814 -0.00000 0.00002 -0.00002 -0.00000 2.04814 R43 2.64001 0.00000 -0.00001 0.00001 0.00001 2.64001 R44 2.71058 -0.00001 0.00004 -0.00005 -0.00001 2.71057 R45 2.61604 0.00000 -0.00007 0.00006 -0.00001 2.61602 R46 2.04835 -0.00000 0.00003 -0.00003 0.00000 2.04835 R47 2.04589 0.00000 -0.00002 0.00001 -0.00001 2.04588 A1 1.55201 -0.00001 -0.00002 -0.00005 -0.00008 1.55193 A2 1.87149 -0.00002 0.00002 -0.00005 -0.00003 1.87146 A3 1.79619 0.00002 -0.00012 0.00015 0.00003 1.79622 A4 1.79469 0.00004 -0.00021 0.00028 0.00007 1.79475 A5 1.90642 -0.00004 -0.00001 -0.00010 -0.00011 1.90631 A6 2.09401 0.00001 -0.00024 0.00018 -0.00007 2.09395 A7 2.28261 0.00002 0.00025 -0.00007 0.00018 2.28279 A8 1.95578 -0.00000 0.00000 -0.00001 -0.00001 1.95577 A9 1.99995 -0.00004 0.00026 -0.00030 -0.00004 1.99991 A10 2.15776 0.00002 -0.00010 0.00012 0.00002 2.15778 A11 2.12548 0.00002 -0.00016 0.00017 0.00002 2.12550 A12 1.92748 0.00001 0.00008 -0.00002 0.00006 1.92754 A13 2.21062 0.00001 -0.00004 0.00008 0.00004 2.21066 A14 2.14505 -0.00001 -0.00004 -0.00006 -0.00010 2.14495 A15 1.93323 0.00003 0.00006 -0.00001 0.00006 1.93329 A16 1.88710 -0.00000 0.00001 0.00007 0.00008 1.88718 A17 1.90084 -0.00001 -0.00001 -0.00006 -0.00007 1.90077 A18 1.95751 -0.00001 0.00023 -0.00016 0.00006 1.95757 A19 1.87579 -0.00001 -0.00028 0.00015 -0.00013 1.87566 A20 1.90871 0.00000 -0.00001 0.00001 -0.00000 1.90871 A21 1.96967 -0.00001 -0.00024 0.00003 -0.00021 1.96946 A22 2.01228 0.00000 0.00016 -0.00012 0.00004 2.01232 A23 2.00282 -0.00001 -0.00006 0.00008 0.00002 2.00284 A24 2.12841 0.00001 -0.00000 0.00010 0.00009 2.12850 A25 2.10562 0.00002 0.00030 -0.00008 0.00022 2.10583 A26 2.03803 0.00000 -0.00021 0.00002 -0.00019 2.03784 A27 2.14978 -0.00001 -0.00003 -0.00010 -0.00013 2.14965 A28 1.94038 0.00000 0.00016 -0.00004 0.00012 1.94050 A29 2.08306 -0.00000 -0.00004 0.00009 0.00005 2.08311 A30 2.10218 0.00000 0.00003 0.00006 0.00009 2.10227 A31 2.10261 0.00001 0.00009 -0.00001 0.00008 2.10268 A32 2.08075 -0.00000 0.00000 -0.00000 0.00000 2.08076 A33 2.09975 -0.00000 -0.00009 0.00002 -0.00008 2.09967 A34 2.11063 0.00000 0.00009 -0.00006 0.00003 2.11066 A35 2.07331 0.00001 -0.00000 0.00006 0.00006 2.07337 A36 2.08297 -0.00002 -0.00013 -0.00001 -0.00014 2.08283 A37 2.01690 0.00000 0.00022 -0.00005 0.00017 2.01707 A38 2.06813 -0.00000 -0.00020 0.00008 -0.00012 2.06802 A39 2.17876 0.00000 -0.00005 -0.00000 -0.00005 2.17871 A40 2.15614 0.00001 -0.00015 -0.00003 -0.00018 2.15596 A41 2.05907 -0.00001 -0.00022 0.00005 -0.00017 2.05890 A42 2.12487 0.00002 0.00001 -0.00002 -0.00001 2.12486 A43 2.08805 -0.00000 0.00022 -0.00001 0.00022 2.08827 A44 2.18780 0.00000 0.00000 0.00007 0.00007 2.18787 A45 2.03051 -0.00001 -0.00000 -0.00004 -0.00004 2.03046 A46 2.15447 -0.00000 -0.00010 0.00001 -0.00009 2.15438 A47 1.93379 -0.00000 -0.00001 -0.00005 -0.00006 1.93374 A48 1.93563 0.00000 0.00005 -0.00002 0.00003 1.93565 A49 1.98954 0.00001 0.00002 0.00002 0.00005 1.98959 A50 2.19607 -0.00001 -0.00011 0.00006 -0.00005 2.19602 A51 2.09735 0.00000 0.00008 -0.00008 0.00000 2.09735 A52 1.93499 0.00001 0.00000 0.00007 0.00007 1.93506 A53 2.10157 0.00000 0.00016 -0.00010 0.00006 2.10163 A54 2.24662 -0.00001 -0.00016 0.00003 -0.00013 2.24649 A55 1.99238 -0.00000 -0.00000 -0.00003 -0.00003 1.99235 A56 2.07655 -0.00000 -0.00001 -0.00001 -0.00002 2.07653 A57 2.21426 0.00001 0.00001 0.00004 0.00005 2.21431 A58 2.12205 0.00001 0.00002 0.00002 0.00004 2.12208 A59 2.08768 -0.00000 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-0.00090 3.14137 D1 0.01169 -0.00000 -0.00009 -0.00009 -0.00018 0.01152 D2 3.12982 -0.00000 -0.00024 0.00010 -0.00014 3.12968 D3 -0.01075 0.00000 0.00013 0.00007 0.00020 -0.01055 D4 3.13499 0.00000 0.00001 0.00002 0.00003 3.13502 D5 -0.80148 -0.00001 -0.00039 -0.00001 -0.00040 -0.80188 D6 1.75621 0.00000 -0.00052 0.00004 -0.00049 1.75572 D7 2.97794 -0.00001 -0.00051 -0.00001 -0.00052 2.97742 D8 -0.00863 -0.00000 -0.00003 -0.00008 -0.00011 -0.00874 D9 3.13343 0.00000 -0.00009 0.00016 0.00007 3.13350 D10 0.00905 0.00000 0.00010 -0.00016 -0.00006 0.00898 D11 -3.12460 0.00000 0.00018 -0.00005 0.00013 -3.12448 D12 0.00136 -0.00000 0.00011 -0.00037 -0.00026 0.00110 D13 3.12700 0.00000 0.00043 -0.00021 0.00022 3.12722 D14 0.00461 0.00001 -0.00005 0.00028 0.00023 0.00484 D15 -3.13744 -0.00000 0.00001 0.00005 0.00006 -3.13739 D16 -0.00691 0.00000 -0.00014 0.00035 0.00021 -0.00670 D17 3.12710 0.00000 -0.00022 0.00025 0.00003 3.12713 D18 -3.13026 -0.00001 -0.00050 0.00016 -0.00033 -3.13059 D19 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2.83466 -0.00000 0.00071 -0.00007 0.00064 2.83530 D38 1.52718 -0.00001 0.00058 -0.00004 0.00054 1.52772 D39 -0.04724 -0.00001 -0.00019 0.00003 -0.00016 -0.04741 D40 -2.56762 -0.00000 -0.00009 0.00025 0.00016 -2.56746 D41 2.45248 -0.00001 -0.00041 0.00004 -0.00037 2.45210 D42 -0.06790 -0.00000 -0.00032 0.00027 -0.00005 -0.06795 D43 0.09716 -0.00000 -0.00032 0.00020 -0.00012 0.09704 D44 2.66402 -0.00000 -0.00021 0.00021 -0.00000 2.66402 D45 -2.35284 0.00000 -0.00021 0.00014 -0.00007 -2.35291 D46 0.21403 0.00000 -0.00010 0.00015 0.00005 0.21407 D47 -2.87880 0.00001 0.00091 0.00014 0.00104 -2.87776 D48 0.27608 0.00001 0.00109 -0.00003 0.00106 0.27715 D49 -0.28692 0.00000 0.00078 -0.00009 0.00069 -0.28623 D50 2.86796 0.00000 0.00096 -0.00025 0.00071 2.86867 D51 2.28353 0.00000 0.00103 0.00012 0.00115 2.28468 D52 -0.84476 0.00000 0.00121 -0.00005 0.00116 -0.84360 D53 0.08466 -0.00001 -0.00123 -0.00027 -0.00150 0.08316 D54 3.06893 -0.00001 -0.00117 -0.00008 -0.00125 3.06768 D55 -2.46584 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0.00001 0.00076 0.00027 0.00103 2.73203 D74 -0.24715 0.00001 0.00071 0.00007 0.00078 -0.24637 D75 -0.12357 -0.00000 0.00110 -0.00000 0.00109 -0.12247 D76 2.99323 0.00000 0.00094 0.00020 0.00114 2.99437 D77 1.20952 0.00001 0.00109 0.00009 0.00118 1.21070 D78 -1.95687 0.00001 0.00093 0.00030 0.00122 -1.95564 D79 -2.71656 0.00000 0.00101 -0.00000 0.00100 -2.71556 D80 0.40023 0.00001 0.00085 0.00020 0.00105 0.40128 D81 0.00821 -0.00000 -0.00015 -0.00004 -0.00019 0.00802 D82 -3.13540 -0.00000 -0.00007 -0.00006 -0.00013 -3.13553 D83 -3.13797 -0.00000 -0.00002 0.00001 -0.00001 -3.13797 D84 0.00162 0.00000 0.00006 -0.00001 0.00005 0.00167 D85 -3.09775 -0.00000 -0.00014 -0.00009 -0.00022 -3.09797 D86 0.04396 -0.00000 -0.00015 -0.00007 -0.00023 0.04374 D87 0.04594 -0.00000 -0.00021 -0.00007 -0.00029 0.04566 D88 -3.09553 -0.00000 -0.00023 -0.00006 -0.00029 -3.09582 D89 -3.13955 0.00000 -0.00002 0.00001 -0.00001 -3.13956 D90 0.00505 -0.00000 -0.00004 0.00001 -0.00003 0.00502 D91 0.00193 -0.00000 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0.00000 -0.00000 0.00002 0.00001 0.00011 D110 3.14118 0.00000 0.00000 0.00000 0.00001 3.14118 D111 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D112 0.00020 -0.00000 0.00001 -0.00002 -0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004823 0.000006 NO RMS Displacement 0.001077 0.000004 NO Predicted change in Energy=-1.304005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.672867 5.298564 7.286987 2 9 0 -1.138493 7.911598 3.753380 3 9 0 3.818466 9.713533 3.889135 4 8 0 3.131562 5.688076 4.876209 5 1 0 3.392266 5.428502 3.966465 6 7 0 5.363927 7.361113 0.983069 7 7 0 4.545910 5.969160 2.548244 8 7 0 5.013202 7.103125 3.124487 9 7 0 2.002814 7.549792 8.467766 10 7 0 -0.396837 9.351854 15.462447 11 6 0 4.776306 6.175846 1.265525 12 6 0 5.490547 7.918191 2.172068 13 6 0 4.922981 7.276132 4.564361 14 6 0 3.513450 7.002769 5.051438 15 6 0 2.371959 8.052911 4.904223 16 6 0 1.031449 7.535161 4.534757 17 6 0 0.075806 8.370732 4.094767 18 6 0 0.272447 9.803385 4.217187 19 6 0 1.549662 10.217467 4.190874 20 6 0 2.587070 9.407110 4.364437 21 6 0 3.009941 7.631745 6.282676 22 6 0 2.258454 6.940456 7.349917 23 6 0 1.040560 5.497810 8.869659 24 6 0 1.310100 6.747867 9.347222 25 6 0 0.936957 7.290407 10.666538 26 6 0 0.278737 6.507837 11.621083 27 6 0 -0.066435 7.033097 12.853427 28 6 0 0.245215 8.362092 13.155103 29 6 0 0.903789 9.152864 12.210296 30 6 0 1.244261 8.617908 10.979727 31 6 0 -0.109855 8.910342 14.432118 32 1 0 4.510824 5.445579 0.514769 33 1 0 5.906005 8.891420 2.387164 34 1 0 0.827775 6.477964 4.635435 35 1 0 -0.575152 10.420633 4.508159 36 1 0 3.610087 8.437693 6.691573 37 1 0 0.514863 4.688905 9.353953 38 1 0 0.032637 5.474307 11.406029 39 1 0 -0.576044 6.419308 13.587079 40 1 0 1.145147 10.183233 12.444842 41 1 0 1.754388 9.223533 10.241427 42 1 0 5.251405 8.282581 4.804886 43 1 0 5.583980 6.553396 5.050091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.217094 0.000000 3 F 5.970004 5.276063 0.000000 4 O 2.844532 4.943497 4.201245 0.000000 5 H 3.741535 5.170971 4.306869 0.981315 0.000000 6 N 7.590614 7.089367 4.045683 4.789472 4.064860 7 N 5.582093 6.126815 4.043204 2.738396 1.906452 8 N 5.633888 6.236384 2.970911 2.934530 2.478049 9 N 2.563421 5.676631 5.379798 4.199921 5.166445 10 N 9.356868 11.820602 12.322384 11.744841 12.724291 11 C 6.830737 6.647339 4.507330 3.997518 3.125567 12 C 6.899240 6.815039 2.994566 4.224997 3.717687 13 C 4.678323 6.148412 2.759857 2.414198 2.472712 14 C 3.360021 4.914417 2.965169 1.380203 1.915768 15 C 3.708466 3.696983 2.424965 2.483993 2.967817 16 C 3.603964 2.336857 3.595774 2.817585 3.214720 17 C 4.709468 1.342337 3.981570 4.140645 4.435322 18 C 5.628344 2.405146 3.562294 5.054168 5.379194 19 C 5.813493 3.568559 2.343601 4.846387 5.136120 20 C 5.124179 4.060759 1.355043 3.793361 4.078730 21 C 2.870565 4.866740 3.273621 2.402247 3.219516 22 C 1.744328 5.041571 4.701128 2.906888 3.875471 23 C 1.715914 6.062256 7.091876 4.511777 5.438440 24 C 2.544925 6.216184 6.699089 4.942756 5.918503 25 C 3.991285 7.244661 7.752924 6.396222 7.374700 26 C 4.710661 8.116639 9.087860 7.369121 8.333798 27 C 6.084326 9.204994 10.130929 8.698981 9.670337 28 C 6.771867 9.513674 10.022609 9.166321 10.145982 29 C 6.299688 8.788121 8.834671 8.411691 9.382118 30 C 4.983781 7.641759 7.622560 7.028424 7.998254 31 C 8.202191 10.774555 11.279686 10.592695 11.572292 32 H 7.344287 6.963090 5.484627 4.580756 3.628453 33 H 7.405157 7.242344 2.699928 4.914702 4.561237 34 H 3.022564 2.588346 4.468792 2.447311 2.850526 35 H 6.245884 2.679982 4.493001 6.022648 6.399626 36 H 3.736505 5.608811 3.086235 3.329402 4.065573 37 H 2.446427 6.669764 8.125572 5.281633 6.152356 38 H 4.437088 8.116340 9.423760 7.231015 8.163107 39 H 6.782685 9.962174 11.145123 9.495277 10.453965 40 H 7.123338 9.269134 8.975933 9.024216 9.976968 41 H 4.913322 7.223896 6.697174 6.571272 7.513990 42 H 5.279310 6.486454 2.222507 3.351160 3.507864 43 H 4.677084 6.979814 3.801490 2.606408 2.691327 6 7 8 9 10 6 N 0.000000 7 N 2.248657 0.000000 8 N 2.185231 1.355100 0.000000 9 N 8.206909 6.633738 6.149193 0.000000 10 N 15.709928 14.235519 13.658352 7.611263 0.000000 11 C 1.352752 1.319534 2.090863 7.839149 15.440241 12 C 1.319123 2.198310 1.341376 7.206650 14.606534 13 C 3.609335 2.432095 1.453034 4.882503 12.303551 14 C 4.483782 2.898328 2.443864 3.775255 11.366514 15 C 4.980553 3.823444 3.323510 3.617766 10.992251 16 C 5.604921 4.330131 4.246160 4.051212 11.169368 17 C 6.218217 5.304820 5.189041 4.848754 11.419726 18 C 6.507486 5.979059 5.564185 5.112755 11.274205 19 C 5.744335 5.451959 4.778327 5.060991 11.471116 20 C 4.830185 4.353747 3.568184 4.541838 11.492284 21 C 5.805198 4.366849 3.777122 2.407413 9.941484 22 C 7.096313 5.406657 5.046717 1.298549 8.870094 23 C 9.184862 7.243614 7.167002 2.301756 7.770754 24 C 9.314969 7.569872 7.249939 1.377092 6.862241 25 C 10.647658 8.982034 8.575161 2.457220 5.387886 26 C 11.821784 10.040685 9.744828 3.741861 4.827102 27 C 13.057634 11.340304 10.975422 4.876760 3.506107 28 C 13.242416 11.693057 11.177297 5.071501 2.591465 29 C 12.212855 10.805381 10.180404 4.217135 3.508235 30 C 10.885051 9.434334 8.843318 2.833059 4.829768 31 C 14.602716 13.097831 12.544890 6.472092 1.157095 32 H 2.148572 2.100092 3.132167 8.600464 16.210404 33 H 2.146432 3.227292 2.130432 7.349054 14.522426 34 H 5.890365 4.294156 4.493505 4.149252 11.268678 35 H 7.553779 7.062731 6.644555 5.528663 11.007747 36 H 6.068112 4.912901 4.058806 2.554712 9.686040 37 H 10.036225 8.012870 8.054177 3.344249 7.738733 38 H 11.858364 9.953636 9.800154 4.101540 5.627996 39 H 13.965361 12.177558 11.881629 5.842591 3.485534 40 H 12.535338 11.281235 10.550731 4.846415 3.489247 41 H 10.110122 8.807304 8.109676 2.451326 5.648299 42 H 3.932943 3.307880 2.066784 4.950455 12.109071 43 H 4.152288 2.770949 2.082292 5.049560 12.329586 11 12 13 14 15 11 C 0.000000 12 C 2.089911 0.000000 13 C 3.480584 2.541148 0.000000 14 C 4.075751 3.610773 1.516163 0.000000 15 C 4.748093 4.148302 2.688235 1.558034 0.000000 16 C 5.153598 5.060885 3.900255 2.590507 1.483758 17 C 5.909048 5.763765 4.991370 3.821510 2.455310 18 C 6.492773 5.913124 5.304244 4.363888 2.818533 19 C 5.941684 4.989270 4.491127 3.864106 2.422879 20 C 4.983681 3.931098 3.168204 2.666646 1.473600 21 C 5.514662 4.809631 2.595918 1.471420 1.576240 22 C 6.629030 6.181626 3.869329 2.619523 2.689211 23 C 8.499317 8.397520 6.063927 4.791544 4.901616 24 C 8.812243 8.386217 6.017287 4.834614 4.750887 25 C 10.215767 9.658432 7.288701 6.184690 5.987062 26 C 11.294952 10.882828 8.482724 7.339520 7.203127 27 C 12.588348 12.072898 9.677911 8.584144 8.377089 28 C 12.910172 12.179393 9.841833 8.842992 8.526175 29 C 11.985285 11.105349 8.839477 7.917227 7.532869 30 C 10.620957 9.802826 7.516001 6.550000 6.205052 31 C 14.307733 13.515091 11.196996 10.235445 9.883085 32 H 1.080465 3.133737 4.463181 4.899077 5.535361 33 H 3.147799 1.079836 2.883692 4.048417 4.419069 34 H 5.199853 5.466614 4.172869 2.767910 2.221983 35 H 7.561151 6.965073 6.334075 5.356641 3.801110 36 H 5.993164 4.922594 2.756437 2.181372 2.208084 37 H 9.262482 9.314784 7.004673 5.732114 5.879238 38 H 11.217147 11.001245 8.600609 7.404937 7.375304 39 H 13.436057 13.013556 10.601079 9.482698 9.314041 40 H 12.418599 11.381687 9.210063 8.389674 7.931221 41 H 9.949232 8.987622 6.786858 5.912874 5.498863 42 H 4.146219 2.668651 1.085658 2.172370 2.890298 43 H 3.888164 3.186598 1.093252 2.118734 3.547802 16 17 18 19 20 16 C 0.000000 17 C 1.343512 0.000000 18 C 2.412835 1.451258 0.000000 19 C 2.753464 2.364724 1.342920 0.000000 20 C 2.439909 2.730064 2.352912 1.327787 0.000000 21 C 2.641776 3.733925 4.059081 3.632355 2.647712 22 C 3.127993 4.172007 4.685571 4.606597 3.886574 23 C 4.789808 5.655442 6.385411 6.665236 6.162089 24 C 4.884394 5.634311 6.060543 6.219601 5.790542 25 C 6.137391 6.715419 6.953471 7.132833 6.849801 26 C 7.199860 7.756094 8.104218 8.401465 8.148196 27 C 8.405813 8.861355 9.076011 9.369728 9.205432 28 C 8.695537 9.061924 9.053420 9.246697 9.157083 29 C 7.845200 8.195065 8.044350 8.115519 8.028423 30 C 6.538751 6.987779 6.934099 6.981431 6.796178 31 C 10.057408 10.353090 10.261019 10.456847 10.434481 32 H 5.712504 6.406425 7.117738 6.712163 5.849315 33 H 5.496625 6.097397 5.993133 4.897907 3.897547 34 H 1.081335 2.107214 3.397315 3.834402 3.427602 35 H 3.302699 2.190145 1.088156 2.157958 3.323783 36 H 3.480774 4.386231 4.373504 3.696814 2.720642 37 H 5.620738 6.434878 7.252795 7.634998 7.172920 38 H 7.242868 7.864204 8.395111 8.766835 8.460265 39 H 9.261409 9.712721 9.998340 10.355352 10.197518 40 H 8.342342 8.611179 8.282524 8.263945 8.244662 41 H 5.994941 6.428556 6.230878 6.135064 5.938525 42 H 4.294139 5.224831 5.239108 4.221811 2.925276 43 H 4.685612 5.878378 6.282399 5.517190 4.194671 21 22 23 24 25 21 C 0.000000 22 C 1.477030 0.000000 23 C 3.889039 2.423656 0.000000 24 C 3.614160 2.219391 1.365049 0.000000 25 C 4.861278 3.587310 2.540258 1.474510 0.000000 26 C 6.100921 4.727505 3.028343 2.508339 1.398866 27 C 7.279920 5.975141 4.410550 3.777522 2.419812 28 C 7.443614 6.306693 5.215527 4.270792 2.796422 29 C 6.471967 5.509370 4.953583 3.761156 2.419305 30 C 5.113945 4.125283 3.772120 2.483236 1.398136 31 C 8.819374 7.723142 6.626446 5.705150 4.230792 32 H 6.348285 7.350311 9.047079 9.484346 10.919447 33 H 5.014876 6.460636 8.787030 8.611596 9.787886 34 H 2.967569 3.103087 4.351395 4.744094 6.086558 35 H 4.876443 5.311924 6.772547 6.360811 7.071804 36 H 1.084861 2.121803 4.470955 3.898452 4.925671 37 H 4.931377 3.482205 1.079457 2.207209 2.944292 38 H 6.306159 4.853443 2.729402 2.737253 2.159366 39 H 8.227005 6.870820 5.071156 4.652083 3.402579 40 H 6.925304 6.141117 5.894579 4.628629 3.402081 41 H 4.447686 3.718515 4.033894 2.669441 2.141468 42 H 2.762536 4.151655 6.481399 6.206614 7.345600 43 H 3.050865 4.061790 6.028766 6.063762 7.326833 26 27 28 29 30 26 C 0.000000 27 C 1.383370 0.000000 28 C 2.406783 1.397985 0.000000 29 C 2.781013 2.418340 1.397034 0.000000 30 C 2.407483 2.782140 2.407447 1.384341 0.000000 31 C 3.718192 2.453203 1.434371 2.454137 3.719967 32 H 11.932693 13.255715 13.655750 12.788276 11.412688 33 H 11.073070 12.192870 12.176751 11.026534 9.779510 34 H 7.007255 8.285118 8.744946 8.033641 6.708418 35 H 8.162891 9.020958 8.926379 7.944647 6.959976 36 H 6.254783 7.311508 7.287339 6.188039 4.900804 37 H 2.916187 4.251994 5.292802 5.313839 4.314189 38 H 1.083973 2.129460 3.382862 3.864911 3.395879 39 H 2.145607 1.083828 2.153016 3.399672 3.865959 40 H 3.864943 3.399741 2.151954 1.083940 2.146306 41 H 3.384671 3.864705 3.392520 2.145916 1.082634 42 H 8.621930 9.727263 9.736241 8.631295 7.368738 43 H 8.445449 9.646209 9.872438 8.940355 7.632559 31 32 33 34 35 31 C 0.000000 32 H 15.068107 0.000000 33 H 13.463724 4.162477 0.000000 34 H 10.137585 5.622326 6.055404 0.000000 35 H 10.049002 8.158767 6.988742 4.186771 0.000000 36 H 8.601012 6.922208 4.899494 3.976116 5.120114 37 H 6.633141 9.729925 9.760211 5.055993 7.584363 38 H 4.580814 11.776015 11.292168 6.890611 8.509769 39 H 2.671456 14.060927 13.174460 9.061241 9.921562 40 H 2.672929 13.270259 11.202296 8.649659 8.124452 41 H 4.597323 10.792532 8.890201 6.310619 6.303187 42 H 11.037246 5.196358 2.577706 4.780571 6.213539 43 H 11.224856 4.790414 3.558263 4.774841 7.292744 36 37 38 39 40 36 H 0.000000 37 H 5.542752 0.000000 38 H 6.618603 2.249536 0.000000 39 H 8.315382 4.701460 2.453670 0.000000 40 H 6.497919 6.335495 4.948818 4.293523 0.000000 41 H 4.081989 4.784023 4.286889 4.948533 2.479362 42 H 2.505508 7.486211 8.871135 10.703171 8.879345 43 H 3.184539 6.906193 8.507632 10.528249 9.357419 41 42 43 41 H 0.000000 42 H 6.532266 0.000000 43 H 6.981789 1.777867 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183433 0.0636785 0.0615113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424145518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.001268 -0.000377 0.000252 Rot= 1.000000 0.000007 0.000013 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3134 2946. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2543 1356. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838774 A.U. after 8 cycles NFock= 8 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 0.000007670 0.000008032 0.000008982 2 9 -0.000010809 -0.000008925 -0.000007739 3 9 -0.000005449 -0.000001507 0.000011801 4 8 -0.000003373 -0.000013613 -0.000026022 5 1 -0.000003641 0.000013575 0.000034052 6 7 0.000001070 -0.000005526 -0.000005206 7 7 -0.000014794 0.000016720 -0.000009272 8 7 0.000028193 -0.000004300 -0.000004632 9 7 0.000002240 -0.000003422 -0.000010672 10 7 0.000037970 -0.000027208 -0.000046122 11 6 -0.000001098 -0.000038328 -0.000002954 12 6 -0.000019808 0.000022409 0.000032212 13 6 -0.000003975 -0.000001359 -0.000000251 14 6 0.000029744 0.000024155 -0.000018494 15 6 -0.000024337 -0.000021913 0.000043756 16 6 0.000000189 0.000013411 -0.000002273 17 6 0.000013535 0.000003261 0.000002006 18 6 0.000003238 0.000013816 0.000008210 19 6 -0.000002418 -0.000031856 -0.000014127 20 6 0.000016688 0.000033970 -0.000015835 21 6 -0.000011445 -0.000011694 -0.000024963 22 6 0.000001732 0.000011430 -0.000006863 23 6 -0.000006771 0.000007038 0.000004016 24 6 -0.000002891 -0.000012315 0.000004452 25 6 0.000001109 0.000003510 0.000004332 26 6 0.000000581 0.000003064 -0.000008801 27 6 -0.000000067 0.000000804 0.000006511 28 6 0.000017975 -0.000004510 0.000009274 29 6 0.000003503 0.000007673 0.000004212 30 6 -0.000003747 -0.000012159 -0.000004580 31 6 -0.000058503 0.000029415 0.000034485 32 1 -0.000000349 -0.000001552 -0.000004618 33 1 0.000001512 0.000001758 0.000002762 34 1 -0.000000700 -0.000002493 0.000001286 35 1 0.000004645 0.000003257 0.000004099 36 1 0.000005835 0.000000186 -0.000002949 37 1 -0.000003339 -0.000005361 0.000000858 38 1 -0.000002585 -0.000002918 -0.000001121 39 1 0.000000145 -0.000000027 -0.000000800 40 1 0.000000867 -0.000001735 -0.000000168 41 1 0.000001218 0.000002215 -0.000001427 42 1 0.000002355 -0.000002528 0.000002289 43 1 -0.000001913 -0.000004450 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058503 RMS 0.000014867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060882 RMS 0.000008023 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.33D-07 DEPred=-1.30D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.91D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00220 0.00828 0.01074 0.01107 0.01174 Eigenvalues --- 0.01448 0.01567 0.01627 0.01738 0.01803 Eigenvalues --- 0.01856 0.01883 0.01981 0.02089 0.02110 Eigenvalues --- 0.02115 0.02151 0.02176 0.02178 0.02209 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02351 Eigenvalues --- 0.02394 0.02426 0.02444 0.02508 0.02540 Eigenvalues --- 0.02562 0.02609 0.02674 0.02890 0.03164 Eigenvalues --- 0.04538 0.04878 0.05323 0.05736 0.06572 Eigenvalues --- 0.08009 0.09169 0.09235 0.11360 0.12821 Eigenvalues --- 0.13167 0.15744 0.15844 0.15990 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16037 Eigenvalues --- 0.16758 0.17392 0.17913 0.20302 0.20938 Eigenvalues --- 0.22027 0.22470 0.22952 0.23082 0.23296 Eigenvalues --- 0.23860 0.24046 0.24284 0.24575 0.24700 Eigenvalues --- 0.24988 0.25000 0.25208 0.25741 0.25945 Eigenvalues --- 0.25994 0.29861 0.30348 0.30532 0.32027 Eigenvalues --- 0.32959 0.33301 0.34351 0.34688 0.34972 Eigenvalues --- 0.34983 0.35240 0.35360 0.35394 0.35437 Eigenvalues --- 0.35473 0.35484 0.35614 0.35657 0.35793 Eigenvalues --- 0.35933 0.35971 0.36020 0.36580 0.40377 Eigenvalues --- 0.42170 0.42728 0.45628 0.46001 0.46091 Eigenvalues --- 0.47008 0.47639 0.48108 0.48716 0.49623 Eigenvalues --- 0.50075 0.51507 0.51986 0.52540 0.53657 Eigenvalues --- 0.54723 0.55805 0.56958 0.58753 0.60988 Eigenvalues --- 0.64670 0.68856 1.35684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.74756660D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78328 0.87267 -0.30582 -0.23237 -0.18050 RFO-DIIS coefs: -0.12093 0.09943 0.01267 0.04341 0.02816 Iteration 1 RMS(Cart)= 0.00028667 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00004 -0.00001 0.00003 3.29633 R2 3.24261 -0.00000 0.00001 -0.00001 0.00000 3.24261 R3 2.53665 0.00002 -0.00014 0.00010 -0.00004 2.53661 R4 2.56066 -0.00001 0.00012 -0.00008 0.00004 2.56070 R5 1.85442 -0.00004 0.00011 -0.00012 -0.00001 1.85441 R6 2.60821 0.00000 0.00009 -0.00005 0.00003 2.60824 R7 2.55633 0.00001 -0.00001 0.00002 0.00002 2.55635 R8 2.49278 0.00002 -0.00014 0.00012 -0.00002 2.49276 R9 2.56077 0.00001 0.00004 -0.00001 0.00004 2.56080 R10 2.49356 -0.00001 -0.00003 0.00001 -0.00002 2.49354 R11 2.53483 -0.00002 0.00011 -0.00009 0.00001 2.53485 R12 2.74584 -0.00001 -0.00001 -0.00001 -0.00002 2.74582 R13 2.45390 -0.00001 -0.00004 0.00002 -0.00002 2.45388 R14 2.60233 0.00001 0.00005 -0.00004 0.00002 2.60234 R15 2.18659 -0.00006 0.00010 -0.00010 0.00000 2.18660 R16 2.04178 0.00000 -0.00003 0.00003 0.00000 2.04179 R17 2.04060 0.00000 -0.00002 0.00002 0.00000 2.04060 R18 2.86513 -0.00001 0.00009 -0.00008 0.00001 2.86514 R19 2.05160 -0.00000 0.00000 -0.00000 -0.00000 2.05160 R20 2.06595 0.00000 -0.00003 0.00003 -0.00000 2.06595 R21 2.94426 0.00000 -0.00009 0.00011 0.00001 2.94427 R22 2.78058 -0.00001 -0.00000 -0.00002 -0.00002 2.78056 R23 2.80390 -0.00000 -0.00002 -0.00000 -0.00002 2.80387 R24 2.78470 0.00002 -0.00000 0.00003 0.00003 2.78473 R25 2.97866 -0.00002 -0.00008 0.00001 -0.00007 2.97859 R26 2.53887 -0.00000 0.00004 -0.00003 0.00001 2.53888 R27 2.04343 0.00000 -0.00001 0.00001 0.00000 2.04343 R28 2.74248 0.00000 0.00002 -0.00001 0.00001 2.74249 R29 2.53775 -0.00001 -0.00002 0.00001 -0.00001 2.53774 R30 2.05632 -0.00000 0.00001 -0.00001 0.00000 2.05632 R31 2.50915 -0.00001 -0.00007 0.00003 -0.00004 2.50911 R32 2.79118 -0.00000 0.00001 -0.00000 0.00001 2.79120 R33 2.05009 0.00000 -0.00002 0.00002 0.00000 2.05009 R34 2.57957 -0.00001 -0.00000 -0.00000 -0.00001 2.57956 R35 2.03988 0.00001 -0.00002 0.00002 0.00000 2.03988 R36 2.78642 -0.00000 -0.00001 0.00000 -0.00001 2.78641 R37 2.64347 -0.00000 0.00001 -0.00001 -0.00000 2.64347 R38 2.64209 -0.00001 0.00007 -0.00006 0.00001 2.64210 R39 2.61419 0.00000 -0.00005 0.00006 0.00000 2.61419 R40 2.04841 0.00000 -0.00001 0.00001 0.00000 2.04841 R41 2.64181 -0.00000 0.00001 -0.00001 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00001 0.00000 2.64001 R44 2.71057 -0.00000 0.00003 -0.00004 -0.00001 2.71056 R45 2.61602 0.00000 -0.00007 0.00006 -0.00000 2.61602 R46 2.04835 -0.00000 0.00001 -0.00001 0.00000 2.04835 R47 2.04588 0.00000 -0.00002 0.00002 0.00000 2.04588 A1 1.55193 0.00001 0.00002 -0.00003 -0.00001 1.55192 A2 1.87146 -0.00001 0.00004 -0.00005 -0.00002 1.87144 A3 1.79622 0.00001 -0.00007 0.00010 0.00002 1.79624 A4 1.79475 0.00001 -0.00015 0.00017 0.00002 1.79478 A5 1.90631 0.00001 0.00003 -0.00005 -0.00002 1.90629 A6 2.09395 -0.00001 -0.00020 0.00015 -0.00004 2.09391 A7 2.28279 -0.00000 0.00017 -0.00010 0.00007 2.28286 A8 1.95577 0.00000 -0.00000 0.00000 0.00000 1.95577 A9 1.99991 -0.00002 0.00017 -0.00019 -0.00002 1.99989 A10 2.15778 0.00001 -0.00006 0.00006 0.00001 2.15779 A11 2.12550 0.00001 -0.00011 0.00013 0.00002 2.12551 A12 1.92754 -0.00001 0.00002 -0.00002 -0.00000 1.92754 A13 2.21066 0.00001 -0.00000 0.00003 0.00003 2.21069 A14 2.14495 0.00000 -0.00002 -0.00000 -0.00002 2.14493 A15 1.93329 -0.00002 0.00001 -0.00003 -0.00002 1.93327 A16 1.88718 0.00001 0.00003 0.00001 0.00004 1.88723 A17 1.90077 0.00000 0.00000 -0.00002 -0.00002 1.90075 A18 1.95757 0.00000 0.00018 -0.00014 0.00004 1.95761 A19 1.87566 0.00000 -0.00021 0.00017 -0.00004 1.87562 A20 1.90871 -0.00000 -0.00002 0.00002 0.00000 1.90871 A21 1.96946 -0.00000 -0.00014 0.00006 -0.00008 1.96938 A22 2.01232 -0.00000 0.00006 -0.00005 0.00001 2.01232 A23 2.00284 -0.00001 -0.00005 0.00003 -0.00003 2.00281 A24 2.12850 0.00001 0.00003 0.00004 0.00007 2.12857 A25 2.10583 0.00001 0.00020 -0.00011 0.00009 2.10593 A26 2.03784 0.00000 -0.00007 0.00002 -0.00005 2.03779 A27 2.14965 -0.00000 0.00001 -0.00008 -0.00007 2.14958 A28 1.94050 -0.00000 0.00004 -0.00002 0.00003 1.94053 A29 2.08311 0.00000 -0.00001 0.00005 0.00004 2.08316 A30 2.10227 0.00000 -0.00001 0.00004 0.00003 2.10230 A31 2.10268 0.00000 0.00009 -0.00004 0.00004 2.10273 A32 2.08076 -0.00000 -0.00004 0.00002 -0.00001 2.08074 A33 2.09967 -0.00000 -0.00005 0.00002 -0.00003 2.09964 A34 2.11066 -0.00000 0.00008 -0.00006 0.00002 2.11067 A35 2.07337 0.00001 0.00001 0.00003 0.00004 2.07341 A36 2.08283 -0.00000 -0.00010 0.00004 -0.00006 2.08277 A37 2.01707 -0.00001 -0.00000 0.00000 0.00000 2.01707 A38 2.06802 0.00001 -0.00007 0.00006 -0.00001 2.06801 A39 2.17871 -0.00000 0.00004 -0.00004 -0.00000 2.17870 A40 2.15596 0.00002 0.00010 -0.00007 0.00003 2.15599 A41 2.05890 0.00000 -0.00009 0.00005 -0.00004 2.05887 A42 2.12486 0.00001 0.00007 -0.00004 0.00003 2.12489 A43 2.08827 -0.00001 -0.00000 0.00001 0.00001 2.08828 A44 2.18787 -0.00000 -0.00002 0.00002 -0.00000 2.18787 A45 2.03046 -0.00001 -0.00000 -0.00002 -0.00002 2.03044 A46 2.15438 -0.00001 -0.00002 0.00001 -0.00001 2.15437 A47 1.93374 0.00000 0.00005 -0.00006 -0.00000 1.93373 A48 1.93565 0.00001 0.00001 0.00000 0.00001 1.93567 A49 1.98959 -0.00001 -0.00001 0.00001 -0.00000 1.98959 A50 2.19602 -0.00001 -0.00006 0.00004 -0.00002 2.19599 A51 2.09735 0.00002 0.00008 -0.00005 0.00002 2.09737 A52 1.93506 -0.00001 -0.00003 0.00004 0.00001 1.93506 A53 2.10163 0.00000 0.00011 -0.00009 0.00003 2.10166 A54 2.24649 0.00001 -0.00008 0.00005 -0.00003 2.24646 A55 1.99235 0.00000 0.00002 -0.00003 -0.00000 1.99235 A56 2.07653 0.00000 0.00000 -0.00001 -0.00000 2.07652 A57 2.21431 -0.00000 -0.00002 0.00003 0.00001 2.21432 A58 2.12208 -0.00000 -0.00001 0.00002 0.00001 2.12209 A59 2.08767 0.00000 0.00001 -0.00001 -0.00000 2.08767 A60 2.07343 0.00000 0.00001 -0.00001 -0.00000 2.07343 A61 2.10932 -0.00000 -0.00001 0.00001 0.00000 2.10932 A62 2.10000 0.00000 0.00001 -0.00001 -0.00000 2.10000 A63 2.07386 0.00000 -0.00000 -0.00000 -0.00000 2.07386 A64 2.09159 -0.00000 0.00001 -0.00001 0.00000 2.09159 A65 2.10053 0.00000 -0.00002 0.00002 -0.00000 2.10053 A66 2.09107 0.00000 0.00001 -0.00001 0.00000 2.09107 A67 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09122 A68 2.09474 -0.00000 -0.00000 0.00000 0.00000 2.09474 A69 2.09722 0.00000 0.00001 -0.00000 0.00000 2.09722 A70 2.09252 -0.00000 0.00002 -0.00002 0.00000 2.09253 A71 2.09058 0.00000 -0.00000 -0.00000 -0.00000 2.09057 A72 2.10008 0.00000 -0.00002 0.00002 0.00000 2.10009 A73 2.10828 0.00000 -0.00003 0.00003 0.00000 2.10828 A74 2.07367 0.00000 0.00002 -0.00002 -0.00001 2.07366 A75 2.10124 -0.00000 0.00001 -0.00000 0.00001 2.10124 A76 3.14079 0.00001 -0.00022 0.00018 -0.00004 3.14074 A77 3.14137 0.00004 0.00034 0.00040 0.00074 3.14212 D1 0.01152 0.00000 0.00006 -0.00007 -0.00001 0.01150 D2 3.12968 0.00000 -0.00006 0.00004 -0.00002 3.12966 D3 -0.01055 -0.00000 -0.00005 0.00006 0.00002 -0.01054 D4 3.13502 -0.00000 -0.00003 0.00003 0.00001 3.13502 D5 -0.80188 0.00000 -0.00001 0.00000 -0.00001 -0.80189 D6 1.75572 0.00001 -0.00008 0.00009 0.00001 1.75573 D7 2.97742 -0.00000 -0.00009 0.00006 -0.00003 2.97740 D8 -0.00874 0.00000 0.00004 -0.00002 0.00002 -0.00872 D9 3.13350 -0.00000 -0.00007 0.00003 -0.00004 3.13346 D10 0.00898 0.00000 0.00003 0.00003 0.00006 0.00904 D11 -3.12448 -0.00000 0.00005 -0.00003 0.00002 -3.12446 D12 0.00110 0.00001 0.00011 0.00001 0.00012 0.00122 D13 3.12722 0.00001 0.00023 -0.00009 0.00014 3.12737 D14 0.00484 -0.00001 -0.00010 0.00001 -0.00009 0.00476 D15 -3.13739 -0.00000 0.00001 -0.00004 -0.00003 -3.13742 D16 -0.00670 -0.00001 -0.00009 -0.00003 -0.00012 -0.00682 D17 3.12713 -0.00000 -0.00011 0.00003 -0.00008 3.12705 D18 -3.13059 -0.00000 -0.00023 0.00008 -0.00014 -3.13073 D19 0.00323 0.00000 -0.00024 0.00014 -0.00010 0.00313 D20 -0.88647 0.00000 -0.00010 -0.00022 -0.00033 -0.88679 D21 -3.03802 0.00000 -0.00036 -0.00003 -0.00039 -3.03841 D22 1.17274 -0.00000 -0.00035 -0.00005 -0.00040 1.17234 D23 2.23583 -0.00001 0.00004 -0.00034 -0.00030 2.23553 D24 0.08428 -0.00000 -0.00021 -0.00016 -0.00036 0.08392 D25 -1.98814 -0.00001 -0.00020 -0.00018 -0.00038 -1.98852 D26 -0.00911 -0.00000 -0.00006 0.00006 0.00001 -0.00910 D27 -3.12873 -0.00000 0.00006 -0.00004 0.00002 -3.12871 D28 0.00067 -0.00000 0.00002 -0.00001 0.00001 0.00068 D29 -3.13913 0.00000 0.00002 -0.00002 0.00000 -3.13913 D30 1.14018 -0.00000 0.00009 0.00003 0.00011 1.14030 D31 -1.37343 -0.00000 0.00016 -0.00004 0.00012 -1.37332 D32 -2.68101 -0.00000 0.00006 0.00002 0.00008 -2.68093 D33 -3.03263 -0.00000 0.00025 -0.00008 0.00018 -3.03246 D34 0.73693 -0.00000 0.00032 -0.00014 0.00019 0.73712 D35 -0.57064 -0.00000 0.00023 -0.00008 0.00014 -0.57050 D36 -0.93427 0.00000 0.00020 -0.00003 0.00018 -0.93409 D37 2.83530 0.00000 0.00028 -0.00009 0.00018 2.83548 D38 1.52772 -0.00000 0.00018 -0.00004 0.00014 1.52786 D39 -0.04741 -0.00001 -0.00013 -0.00000 -0.00013 -0.04753 D40 -2.56746 -0.00000 -0.00009 0.00013 0.00004 -2.56742 D41 2.45210 -0.00000 -0.00027 0.00010 -0.00016 2.45194 D42 -0.06795 -0.00000 -0.00023 0.00023 0.00000 -0.06795 D43 0.09704 0.00000 -0.00012 0.00011 -0.00001 0.09703 D44 2.66402 -0.00000 -0.00014 0.00011 -0.00003 2.66399 D45 -2.35291 0.00000 -0.00006 0.00010 0.00005 -2.35287 D46 0.21407 0.00000 -0.00008 0.00011 0.00003 0.21410 D47 -2.87776 0.00000 0.00031 0.00004 0.00035 -2.87741 D48 0.27715 0.00000 0.00039 -0.00007 0.00033 0.27747 D49 -0.28623 -0.00000 0.00027 -0.00009 0.00017 -0.28606 D50 2.86867 -0.00000 0.00036 -0.00021 0.00015 2.86882 D51 2.28468 0.00000 0.00030 0.00005 0.00036 2.28504 D52 -0.84360 0.00000 0.00039 -0.00006 0.00033 -0.84327 D53 0.08316 -0.00000 -0.00039 -0.00010 -0.00049 0.08267 D54 3.06768 -0.00000 -0.00047 0.00002 -0.00045 3.06723 D55 -2.46694 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0.00001 0.00027 0.00008 0.00034 2.73238 D74 -0.24637 0.00001 0.00037 -0.00005 0.00031 -0.24606 D75 -0.12247 -0.00000 0.00031 -0.00002 0.00028 -0.12219 D76 2.99437 -0.00000 0.00017 0.00010 0.00027 2.99464 D77 1.21070 0.00000 0.00026 0.00005 0.00031 1.21101 D78 -1.95564 0.00000 0.00012 0.00017 0.00030 -1.95535 D79 -2.71556 0.00000 0.00033 -0.00002 0.00031 -2.71525 D80 0.40128 0.00000 0.00020 0.00010 0.00030 0.40158 D81 0.00802 0.00000 0.00003 -0.00004 -0.00002 0.00800 D82 -3.13553 0.00000 0.00003 -0.00004 -0.00001 -3.13554 D83 -3.13797 -0.00000 0.00000 -0.00001 -0.00000 -3.13798 D84 0.00167 -0.00000 0.00001 -0.00000 0.00000 0.00167 D85 -3.09797 -0.00000 -0.00005 -0.00006 -0.00010 -3.09808 D86 0.04374 -0.00000 -0.00006 -0.00004 -0.00010 0.04364 D87 0.04566 -0.00000 -0.00005 -0.00006 -0.00011 0.04554 D88 -3.09582 -0.00000 -0.00006 -0.00004 -0.00011 -3.09593 D89 -3.13956 -0.00000 -0.00001 0.00001 -0.00001 -3.13957 D90 0.00502 -0.00000 -0.00002 0.00001 -0.00001 0.00501 D91 0.00192 -0.00000 0.00000 -0.00001 -0.00001 0.00191 D92 -3.13668 -0.00000 -0.00001 -0.00001 -0.00001 -3.13670 D93 3.14013 0.00000 0.00001 -0.00001 0.00000 3.14013 D94 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D95 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D96 3.14075 0.00000 -0.00001 0.00002 0.00001 3.14075 D97 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00121 D98 -3.14127 -0.00000 -0.00001 0.00000 -0.00000 -3.14128 D99 3.13742 0.00000 0.00001 0.00001 0.00002 3.13744 D100 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D101 -0.00006 -0.00000 -0.00001 -0.00001 -0.00001 -0.00007 D102 -3.14066 -0.00000 -0.00001 -0.00002 -0.00003 -3.14069 D103 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D104 -0.00060 -0.00000 0.00000 -0.00002 -0.00002 -0.00062 D105 0.00061 0.00000 0.00001 0.00000 0.00001 0.00063 D106 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D107 3.14121 0.00000 0.00001 0.00002 0.00003 3.14125 D108 -0.00098 0.00000 0.00000 0.00002 0.00002 -0.00096 D109 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 D110 3.14118 -0.00000 0.00001 -0.00001 -0.00001 3.14117 D111 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D112 0.00019 0.00000 0.00001 -0.00001 0.00000 0.00020 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001296 0.000006 NO RMS Displacement 0.000287 0.000004 NO Predicted change in Energy=-5.746627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.673401 5.298417 7.287200 2 9 0 -1.138262 7.911677 3.753246 3 9 0 3.818853 9.713621 3.889696 4 8 0 3.131559 5.688125 4.876264 5 1 0 3.392154 5.428580 3.966486 6 7 0 5.363383 7.361141 0.982877 7 7 0 4.545763 5.969095 2.548152 8 7 0 5.013003 7.103130 3.124346 9 7 0 2.002891 7.549793 8.467834 10 7 0 -0.396910 9.351738 15.462495 11 6 0 4.776001 6.175765 1.265411 12 6 0 5.490031 7.918282 2.171834 13 6 0 4.923040 7.276008 4.564240 14 6 0 3.513530 7.002812 5.051490 15 6 0 2.372071 8.053023 4.904449 16 6 0 1.031565 7.535308 4.534964 17 6 0 0.075986 8.370824 4.094710 18 6 0 0.272688 9.803484 4.217000 19 6 0 1.549918 10.217506 4.190695 20 6 0 2.587283 9.407207 4.364620 21 6 0 3.010142 7.631747 6.282785 22 6 0 2.258701 6.940429 7.350050 23 6 0 1.040989 5.497663 8.869829 24 6 0 1.310268 6.747801 9.347316 25 6 0 0.936959 7.290374 10.666567 26 6 0 0.278719 6.507803 11.621096 27 6 0 -0.066605 7.033098 12.853384 28 6 0 0.244899 8.362137 13.155016 29 6 0 0.903497 9.152912 12.210224 30 6 0 1.244120 8.617922 10.979714 31 6 0 -0.110361 8.910433 14.431955 32 1 0 4.510543 5.445447 0.514694 33 1 0 5.905319 8.891597 2.386873 34 1 0 0.827820 6.478139 4.635819 35 1 0 -0.574890 10.420787 4.507926 36 1 0 3.610376 8.437637 6.691671 37 1 0 0.515410 4.688715 9.354182 38 1 0 0.032714 5.474243 11.406072 39 1 0 -0.576231 6.419305 13.587020 40 1 0 1.144743 10.183315 12.444737 41 1 0 1.754258 9.223547 10.241422 42 1 0 5.251714 8.282352 4.804861 43 1 0 5.583948 6.553058 5.049773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.217605 0.000000 3 F 5.969926 5.276230 0.000000 4 O 2.844417 4.943352 4.201227 0.000000 5 H 3.741416 5.170678 4.306917 0.981310 0.000000 6 N 7.590473 7.088682 4.045902 4.789414 4.064782 7 N 5.582011 6.126501 4.043465 2.738434 1.906473 8 N 5.633762 6.235970 2.970929 2.934499 2.477996 9 N 2.563427 5.676719 5.379518 4.199890 5.166404 10 N 9.356873 11.820740 12.322066 11.744805 12.724245 11 C 6.830652 6.646896 4.507708 3.997530 3.125560 12 C 6.899082 6.814336 2.994516 4.224919 3.717590 13 C 4.678197 6.148265 2.759745 2.414153 2.472632 14 C 3.359976 4.914330 2.965041 1.380221 1.915769 15 C 3.708571 3.696983 2.424971 2.484021 2.967835 16 C 3.604225 2.336854 3.595885 2.817543 3.214631 17 C 4.709927 1.342315 3.981731 4.140559 4.435111 18 C 5.628832 2.405157 3.562371 5.054103 5.378997 19 C 5.813866 3.568546 2.343623 4.846328 5.135944 20 C 5.124335 4.060797 1.355066 3.793361 4.078700 21 C 2.870567 4.866845 3.273391 2.402230 3.219491 22 C 1.744343 5.041793 4.700927 2.906848 3.875424 23 C 1.715914 6.062674 7.091724 4.511687 5.438338 24 C 2.544929 6.216391 6.698858 4.942704 5.918440 25 C 3.991287 7.244761 7.752640 6.396177 7.374642 26 C 4.710670 8.116757 9.087594 7.369079 8.333742 27 C 6.084336 9.205045 10.130631 8.698945 9.670287 28 C 6.771874 9.513639 10.022266 9.166290 10.145938 29 C 6.299687 8.788055 8.834302 8.411657 9.382072 30 C 4.983780 7.641751 7.622215 7.028388 7.998207 31 C 8.202195 10.774456 11.279320 10.592664 11.572249 32 H 7.344237 6.962722 5.485105 4.580806 3.628490 33 H 7.404950 7.241495 2.699545 4.914575 4.561103 34 H 3.022676 2.588328 4.468928 2.447275 2.850507 35 H 6.246427 2.680030 4.493024 6.022585 6.399431 36 H 3.736473 5.608969 3.085881 3.329382 4.065548 37 H 2.446446 6.670277 8.125456 5.281554 6.152262 38 H 4.437102 8.116527 9.423538 7.230973 8.163049 39 H 6.782697 9.962237 11.144837 9.495241 10.453913 40 H 7.123336 9.269005 8.975534 9.024188 9.976929 41 H 4.913310 7.223856 6.696802 6.571232 7.513940 42 H 5.279223 6.486531 2.222420 3.351145 3.507827 43 H 4.676813 6.979608 3.801381 2.606228 2.691082 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185229 1.355119 0.000000 9 N 8.206892 6.633810 6.149239 0.000000 10 N 15.709958 14.235609 13.658453 7.611264 0.000000 11 C 1.352760 1.319526 2.090889 7.839196 15.440306 12 C 1.319114 2.198315 1.341383 7.206632 14.606593 13 C 3.609337 2.432071 1.453023 4.882650 12.303759 14 C 4.483744 2.898409 2.443842 3.775265 11.366531 15 C 4.980499 3.823588 3.323490 3.617630 10.992100 16 C 5.604668 4.330131 4.245994 4.051067 11.169194 17 C 6.217678 5.304625 5.188717 4.848842 11.419824 18 C 6.506901 5.978859 5.563847 5.112955 11.274467 19 C 5.743817 5.451792 4.778012 5.061205 11.471407 20 C 4.830041 4.353827 3.568076 4.541791 11.492229 21 C 5.805170 4.366924 3.777119 2.407428 9.941501 22 C 7.096262 5.406696 5.046704 1.298539 8.870087 23 C 9.184751 7.243569 7.166938 2.301759 7.770759 24 C 9.314922 7.569904 7.249956 1.377101 6.862242 25 C 10.647633 8.982088 8.575214 2.457222 5.387890 26 C 11.821746 10.040726 9.744876 3.741867 4.827090 27 C 13.057615 11.340363 10.975495 4.876765 3.506088 28 C 13.242425 11.693145 11.177399 5.071500 2.591465 29 C 12.212876 10.805481 10.180512 4.217125 3.508256 30 C 10.885062 9.434425 8.843409 2.833051 4.829782 31 C 14.602735 13.097928 12.545008 6.472087 1.157097 32 H 2.148585 2.100095 3.132198 8.600524 16.210458 33 H 2.146438 3.227293 2.130425 7.348977 14.522456 34 H 5.890247 4.294250 4.493431 4.148924 11.268294 35 H 7.553177 7.062532 6.644222 5.528873 11.008049 36 H 6.068130 4.912983 4.058828 2.554805 9.686138 37 H 10.036108 8.012813 8.054105 3.344246 7.738708 38 H 11.858305 9.953654 9.800180 4.101554 5.627976 39 H 13.965332 12.177607 11.881696 5.842597 3.485502 40 H 12.535383 11.281356 10.550861 4.846403 3.489281 41 H 10.110143 8.807404 8.109770 2.451303 5.648324 42 H 3.933022 3.307909 2.066804 4.950643 12.109323 43 H 4.152263 2.770731 2.082265 5.049810 12.329966 11 12 13 14 15 11 C 0.000000 12 C 2.089930 0.000000 13 C 3.480579 2.541182 0.000000 14 C 4.075812 3.610687 1.516168 0.000000 15 C 4.748218 4.148134 2.688296 1.558041 0.000000 16 C 5.153556 5.060531 3.900213 2.590463 1.483746 17 C 5.908753 5.763170 4.991293 3.821465 2.455337 18 C 6.492461 5.912475 5.304194 4.363851 2.818529 19 C 5.941429 4.988660 4.491091 3.864065 2.422885 20 C 4.983754 3.930795 3.168219 2.666615 1.473617 21 C 5.514725 4.809561 2.595982 1.471410 1.576204 22 C 6.629054 6.181555 3.869373 2.619516 2.689179 23 C 8.499254 8.397411 6.063903 4.791518 4.901621 24 C 8.812249 8.386179 6.017386 4.834616 4.750800 25 C 10.215789 9.658428 7.288857 6.184699 5.986918 26 C 11.294955 10.882820 8.482869 7.339534 7.202997 27 C 12.588367 12.072915 9.678092 8.584162 8.376930 28 C 12.910222 12.179438 9.842058 8.843011 8.525976 29 C 11.985351 11.105399 8.839715 7.917239 7.532650 30 C 10.621017 9.802858 7.516215 6.550011 6.204856 31 C 14.307789 13.515152 11.197243 10.235464 9.882864 32 H 1.080466 3.133755 4.463175 4.899177 5.535563 33 H 3.147822 1.079838 2.883735 4.048253 4.418737 34 H 5.199925 5.466393 4.172834 2.767870 2.221966 35 H 7.560830 6.964418 6.334038 5.356602 3.801068 36 H 5.993251 4.922577 2.756525 2.181352 2.208051 37 H 9.262407 9.314671 7.004629 5.732097 5.879276 38 H 11.217126 11.001218 8.600715 7.404952 7.375215 39 H 13.436062 13.013568 10.601249 9.482716 9.313891 40 H 12.418689 11.381760 9.210331 8.389688 7.930979 41 H 9.949306 8.987657 6.787082 5.912876 5.498646 42 H 4.146290 2.668741 1.085658 2.172402 2.890476 43 H 3.887998 3.186721 1.093251 2.118705 3.547840 16 17 18 19 20 16 C 0.000000 17 C 1.343518 0.000000 18 C 2.412802 1.451262 0.000000 19 C 2.753434 2.364725 1.342916 0.000000 20 C 2.439934 2.730120 2.352909 1.327766 0.000000 21 C 2.641769 3.734057 4.059257 3.632527 2.647721 22 C 3.128011 4.172231 4.685865 4.606857 3.886612 23 C 4.789900 5.655798 6.385859 6.665600 6.162181 24 C 4.884319 5.634494 6.060851 6.219889 5.790550 25 C 6.137222 6.715501 6.953696 7.133074 6.849751 26 C 7.199708 7.756186 8.104454 8.401708 8.148156 27 C 8.405611 8.861389 9.076193 9.369940 9.205359 28 C 8.695274 9.061885 9.053529 9.246865 9.156965 29 C 7.844913 8.194999 8.044426 8.115668 8.028282 30 C 6.538504 6.987766 6.934230 6.981616 6.796068 31 C 10.057106 10.352996 10.261070 10.456977 10.434333 32 H 5.712563 6.406218 7.117511 6.711992 5.849478 33 H 5.496116 6.096641 5.992281 4.897074 3.897011 34 H 1.081337 2.107204 3.397278 3.834375 3.427638 35 H 3.302638 2.190145 1.088158 2.157954 3.323736 36 H 3.480782 4.386409 4.373751 3.697067 2.720653 37 H 5.620887 6.435298 7.253304 7.635400 7.173044 38 H 7.242777 7.864354 8.395395 8.767104 8.460264 39 H 9.261220 9.712763 9.998530 10.355567 10.197453 40 H 8.342018 8.611058 8.282536 8.264051 8.244487 41 H 5.994672 6.428515 6.230974 6.135227 5.938390 42 H 4.294249 5.224969 5.239286 4.222004 2.925457 43 H 4.685513 5.878270 6.282377 5.517209 4.194711 21 22 23 24 25 21 C 0.000000 22 C 1.477037 0.000000 23 C 3.889045 2.423659 0.000000 24 C 3.614178 2.219392 1.365046 0.000000 25 C 4.861293 3.587304 2.540256 1.474506 0.000000 26 C 6.100941 4.727507 3.028350 2.508339 1.398864 27 C 7.279939 5.975142 4.410559 3.777523 2.419814 28 C 7.443628 6.306685 5.215534 4.270792 2.796426 29 C 6.471972 5.509351 4.953583 3.761152 2.419307 30 C 5.113953 4.125266 3.772121 2.483234 1.398139 31 C 8.819384 7.723130 6.626451 5.705148 4.230793 32 H 6.348384 7.350364 9.047033 9.484361 10.919468 33 H 5.014719 6.460496 8.786878 8.611511 9.787842 34 H 2.967464 3.102931 4.351278 4.743804 6.086178 35 H 4.876610 5.312231 6.773066 6.361159 7.072060 36 H 1.084863 2.121820 4.470970 3.898524 4.925766 37 H 4.931390 3.482216 1.079457 2.207189 2.944263 38 H 6.306184 4.853455 2.729413 2.737256 2.159365 39 H 8.227025 6.870823 5.071165 4.652083 3.402580 40 H 6.925306 6.141095 5.894580 4.628625 3.402083 41 H 4.447682 3.718484 4.033885 2.669432 2.141467 42 H 2.762642 4.151731 6.481409 6.206749 7.345797 43 H 3.050961 4.061846 6.028695 6.063921 7.327108 26 27 28 29 30 26 C 0.000000 27 C 1.383372 0.000000 28 C 2.406784 1.397985 0.000000 29 C 2.781011 2.418339 1.397036 0.000000 30 C 2.407482 2.782140 2.407448 1.384338 0.000000 31 C 3.718191 2.453199 1.434368 2.454138 3.719966 32 H 11.932690 13.255722 13.655787 12.788334 11.412745 33 H 11.073029 12.192856 12.176764 11.026547 9.779499 34 H 7.006888 8.284706 8.744482 8.033165 6.707979 35 H 8.163166 9.021168 8.926493 7.944717 6.960113 36 H 6.254872 7.311608 7.287452 6.188153 4.900916 37 H 2.916162 4.251974 5.292782 5.313816 4.314167 38 H 1.083974 2.129461 3.382862 3.864910 3.395880 39 H 2.145607 1.083828 2.153016 3.399672 3.865959 40 H 3.864941 3.399739 2.151954 1.083940 2.146305 41 H 3.384668 3.864706 3.392524 2.145918 1.082634 42 H 8.622108 9.727480 9.736511 8.631585 7.369004 43 H 8.445696 9.646529 9.872850 8.940801 7.632952 31 32 33 34 35 31 C 0.000000 32 H 15.068146 0.000000 33 H 13.463757 4.162500 0.000000 34 H 10.137086 5.622506 6.055043 0.000000 35 H 10.049045 8.158525 6.987875 4.186696 0.000000 36 H 8.601128 6.922322 4.899401 3.976026 5.120359 37 H 6.633119 9.729865 9.760059 5.055946 7.584959 38 H 4.580812 11.775987 11.292110 6.890306 8.510106 39 H 2.671454 14.060916 13.174446 9.060840 9.921785 40 H 2.672929 13.270340 11.202333 8.649160 8.124439 41 H 4.597326 10.792608 8.890188 6.310177 6.303276 42 H 11.037539 5.196431 2.577799 4.780649 6.213725 43 H 11.225315 4.790193 3.558522 4.774697 7.292750 36 37 38 39 40 36 H 0.000000 37 H 5.542761 0.000000 38 H 6.618681 2.249511 0.000000 39 H 8.315478 4.701440 2.453669 0.000000 40 H 6.498039 6.335473 4.948817 4.293522 0.000000 41 H 4.082102 4.783998 4.286887 4.948533 2.479367 42 H 2.505625 7.486196 8.871269 10.703374 8.879672 43 H 3.184722 6.906069 8.507795 10.528546 9.357927 41 42 43 41 H 0.000000 42 H 6.532553 0.000000 43 H 6.982210 1.777869 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183571 0.0636789 0.0615108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2446734132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000231 -0.000008 0.000008 Rot= 1.000000 -0.000001 0.000002 -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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1858 1234. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2074 1777. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838778 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 0.000007298 0.000010441 0.000009923 2 9 -0.000023717 -0.000013666 -0.000009336 3 9 -0.000017432 -0.000002061 0.000011184 4 8 -0.000006017 -0.000001384 -0.000027818 5 1 -0.000002533 0.000007944 0.000031580 6 7 -0.000002410 -0.000005404 -0.000018500 7 7 -0.000001833 0.000012040 0.000005817 8 7 0.000014441 -0.000015050 -0.000025307 9 7 0.000000597 -0.000002726 -0.000002979 10 7 0.000015822 -0.000019981 -0.000062229 11 6 -0.000004228 -0.000020335 0.000000434 12 6 -0.000009700 0.000016844 0.000045728 13 6 -0.000009737 0.000005679 0.000007150 14 6 0.000033745 0.000003380 -0.000016090 15 6 -0.000026070 -0.000012329 0.000033732 16 6 -0.000005295 0.000008404 -0.000004165 17 6 0.000034645 0.000016639 0.000009839 18 6 -0.000005948 0.000000785 0.000002729 19 6 -0.000005293 -0.000012999 -0.000007411 20 6 0.000034433 0.000017854 -0.000016061 21 6 -0.000007528 -0.000006693 -0.000014475 22 6 0.000001113 0.000003345 -0.000013425 23 6 -0.000008214 0.000007946 0.000006784 24 6 0.000000380 -0.000008834 -0.000000452 25 6 0.000000889 0.000007186 0.000006010 26 6 0.000002040 0.000001509 -0.000006802 27 6 -0.000002397 0.000001018 0.000004543 28 6 -0.000001130 0.000003482 -0.000002696 29 6 0.000000407 0.000008974 0.000004964 30 6 -0.000001732 -0.000015392 -0.000005297 31 6 -0.000014624 0.000013885 0.000062163 32 1 0.000000090 -0.000000389 -0.000003475 33 1 0.000002903 0.000000484 0.000000029 34 1 0.000000360 -0.000002253 0.000000027 35 1 0.000005354 0.000004545 0.000001737 36 1 0.000004420 0.000000978 -0.000003135 37 1 -0.000002585 -0.000006722 -0.000001627 38 1 -0.000002288 -0.000002756 -0.000000765 39 1 -0.000000478 0.000000170 -0.000000987 40 1 0.000000345 -0.000001603 -0.000000671 41 1 0.000001513 0.000002597 -0.000000820 42 1 0.000000584 -0.000002941 0.000000175 43 1 -0.000000189 -0.000002612 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062229 RMS 0.000014083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066975 RMS 0.000007117 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= -4.43D-08 DEPred=-5.75D-08 R= 7.71D-01 Trust test= 7.71D-01 RLast= 2.10D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00221 0.00719 0.01072 0.01107 0.01169 Eigenvalues --- 0.01450 0.01523 0.01695 0.01736 0.01803 Eigenvalues --- 0.01857 0.01882 0.02040 0.02078 0.02115 Eigenvalues --- 0.02117 0.02170 0.02178 0.02205 0.02209 Eigenvalues --- 0.02218 0.02230 0.02235 0.02240 0.02352 Eigenvalues --- 0.02394 0.02424 0.02456 0.02537 0.02559 Eigenvalues --- 0.02563 0.02602 0.02712 0.02954 0.04508 Eigenvalues --- 0.04823 0.05179 0.05743 0.05933 0.06582 Eigenvalues --- 0.08162 0.09154 0.09240 0.11271 0.12948 Eigenvalues --- 0.13411 0.15761 0.15934 0.15988 0.15990 Eigenvalues --- 0.16000 0.16002 0.16007 0.16021 0.16052 Eigenvalues --- 0.16717 0.17285 0.17775 0.20223 0.20942 Eigenvalues --- 0.22032 0.22488 0.22948 0.23126 0.23312 Eigenvalues --- 0.23877 0.24073 0.24283 0.24577 0.24693 Eigenvalues --- 0.24987 0.25000 0.25220 0.25809 0.25919 Eigenvalues --- 0.26470 0.29988 0.30373 0.30599 0.32031 Eigenvalues --- 0.32951 0.33278 0.34344 0.34581 0.34957 Eigenvalues --- 0.34981 0.35238 0.35359 0.35390 0.35437 Eigenvalues --- 0.35469 0.35475 0.35645 0.35727 0.35795 Eigenvalues --- 0.35956 0.35972 0.36071 0.36433 0.40370 Eigenvalues --- 0.42163 0.42728 0.45682 0.46003 0.46089 Eigenvalues --- 0.47040 0.47848 0.48266 0.48716 0.49654 Eigenvalues --- 0.50092 0.51679 0.52157 0.52471 0.53959 Eigenvalues --- 0.54724 0.55705 0.57504 0.58692 0.60725 Eigenvalues --- 0.64673 0.67366 1.37667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.12123764D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57779 -0.47368 -0.10234 -0.00177 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031786 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29633 -0.00001 0.00003 -0.00002 0.00000 3.29633 R2 3.24261 -0.00000 0.00000 -0.00001 -0.00001 3.24260 R3 2.53661 0.00003 -0.00004 0.00005 0.00001 2.53662 R4 2.56070 -0.00002 0.00004 -0.00004 0.00000 2.56071 R5 1.85441 -0.00003 -0.00000 -0.00005 -0.00005 1.85435 R6 2.60824 -0.00000 0.00003 0.00000 0.00003 2.60827 R7 2.55635 0.00001 0.00001 0.00002 0.00003 2.55638 R8 2.49276 0.00003 -0.00002 0.00003 0.00001 2.49278 R9 2.56080 -0.00000 0.00003 -0.00002 0.00001 2.56081 R10 2.49354 -0.00000 -0.00001 -0.00000 -0.00001 2.49353 R11 2.53485 -0.00002 0.00001 -0.00003 -0.00001 2.53483 R12 2.74582 -0.00000 -0.00002 -0.00001 -0.00002 2.74579 R13 2.45388 0.00000 -0.00002 0.00000 -0.00001 2.45387 R14 2.60234 0.00001 0.00001 0.00002 0.00003 2.60237 R15 2.18660 -0.00007 0.00001 -0.00004 -0.00003 2.18657 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R18 2.86514 -0.00001 0.00001 -0.00004 -0.00003 2.86511 R19 2.05160 -0.00000 -0.00000 -0.00001 -0.00001 2.05159 R20 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06594 R21 2.94427 0.00001 0.00002 0.00001 0.00003 2.94431 R22 2.78056 -0.00001 -0.00002 -0.00001 -0.00002 2.78054 R23 2.80387 -0.00000 -0.00003 0.00001 -0.00001 2.80386 R24 2.78473 0.00001 0.00002 0.00005 0.00006 2.78479 R25 2.97859 -0.00001 -0.00005 -0.00006 -0.00011 2.97849 R26 2.53888 -0.00001 0.00001 -0.00001 -0.00000 2.53888 R27 2.04343 0.00000 0.00000 0.00001 0.00001 2.04344 R28 2.74249 -0.00000 -0.00000 0.00001 0.00001 2.74249 R29 2.53774 -0.00000 0.00000 -0.00002 -0.00002 2.53772 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50911 -0.00000 -0.00003 -0.00001 -0.00003 2.50908 R32 2.79120 -0.00000 0.00001 -0.00001 0.00000 2.79120 R33 2.05009 0.00000 0.00000 0.00000 0.00001 2.05010 R34 2.57956 -0.00001 -0.00000 -0.00001 -0.00001 2.57955 R35 2.03988 0.00001 -0.00000 0.00001 0.00001 2.03989 R36 2.78641 -0.00000 -0.00000 -0.00001 -0.00001 2.78640 R37 2.64347 -0.00000 -0.00000 -0.00001 -0.00001 2.64346 R38 2.64210 -0.00001 0.00001 -0.00001 -0.00001 2.64209 R39 2.61419 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04841 0.00000 -0.00000 0.00001 0.00001 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00001 2.64002 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00001 2.71055 R45 2.61602 0.00000 -0.00000 0.00001 0.00000 2.61602 R46 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 R47 2.04588 0.00000 -0.00000 0.00001 0.00001 2.04589 A1 1.55192 0.00001 -0.00001 0.00004 0.00003 1.55195 A2 1.87144 -0.00000 -0.00001 0.00002 0.00000 1.87145 A3 1.79624 0.00000 0.00002 -0.00000 0.00001 1.79625 A4 1.79478 0.00000 0.00002 -0.00003 -0.00001 1.79477 A5 1.90629 0.00001 -0.00002 0.00005 0.00003 1.90632 A6 2.09391 -0.00000 -0.00003 -0.00002 -0.00005 2.09385 A7 2.28286 -0.00001 0.00006 -0.00004 0.00002 2.28288 A8 1.95577 0.00000 0.00000 0.00001 0.00001 1.95579 A9 1.99989 -0.00001 -0.00002 0.00001 -0.00001 1.99988 A10 2.15779 0.00000 0.00001 -0.00002 -0.00001 2.15778 A11 2.12551 0.00001 0.00001 0.00001 0.00002 2.12553 A12 1.92754 -0.00001 0.00001 -0.00003 -0.00003 1.92751 A13 2.21069 0.00000 0.00002 0.00001 0.00002 2.21071 A14 2.14493 0.00001 -0.00002 0.00003 0.00000 2.14493 A15 1.93327 -0.00001 -0.00001 -0.00006 -0.00006 1.93320 A16 1.88723 0.00001 0.00003 0.00001 0.00004 1.88727 A17 1.90075 0.00000 -0.00002 0.00001 -0.00001 1.90073 A18 1.95761 0.00000 0.00003 0.00001 0.00004 1.95766 A19 1.87562 0.00000 -0.00004 0.00002 -0.00002 1.87560 A20 1.90871 -0.00000 0.00000 0.00001 0.00001 1.90873 A21 1.96938 0.00000 -0.00007 0.00002 -0.00005 1.96933 A22 2.01232 -0.00001 0.00001 -0.00003 -0.00002 2.01230 A23 2.00281 -0.00000 -0.00001 -0.00004 -0.00006 2.00275 A24 2.12857 0.00001 0.00005 0.00004 0.00009 2.12866 A25 2.10593 0.00001 0.00008 0.00001 0.00009 2.10601 A26 2.03779 0.00000 -0.00005 0.00000 -0.00005 2.03774 A27 2.14958 -0.00000 -0.00005 -0.00005 -0.00010 2.14947 A28 1.94053 -0.00000 0.00003 -0.00001 0.00001 1.94054 A29 2.08316 0.00000 0.00003 0.00004 0.00008 2.08323 A30 2.10230 0.00000 0.00003 0.00002 0.00005 2.10235 A31 2.10273 0.00000 0.00003 0.00001 0.00005 2.10277 A32 2.08074 -0.00000 -0.00001 -0.00002 -0.00002 2.08072 A33 2.09964 -0.00000 -0.00003 0.00000 -0.00002 2.09962 A34 2.11067 -0.00001 0.00001 -0.00002 -0.00001 2.11067 A35 2.07341 0.00001 0.00003 0.00002 0.00005 2.07346 A36 2.08277 0.00000 -0.00005 0.00001 -0.00004 2.08273 A37 2.01707 -0.00001 0.00002 -0.00006 -0.00004 2.01703 A38 2.06801 0.00001 -0.00002 0.00006 0.00004 2.06805 A39 2.17870 -0.00000 -0.00001 -0.00001 -0.00002 2.17869 A40 2.15599 0.00001 -0.00000 0.00009 0.00008 2.15607 A41 2.05887 0.00001 -0.00004 0.00003 -0.00001 2.05886 A42 2.12489 0.00000 0.00002 0.00002 0.00004 2.12493 A43 2.08828 -0.00001 0.00003 -0.00006 -0.00003 2.08825 A44 2.18787 -0.00000 0.00000 -0.00004 -0.00004 2.18783 A45 2.03044 -0.00000 -0.00002 -0.00002 -0.00003 2.03041 A46 2.15437 -0.00001 -0.00001 0.00002 0.00000 2.15437 A47 1.93373 0.00000 -0.00001 0.00001 -0.00000 1.93373 A48 1.93567 0.00001 0.00001 0.00002 0.00003 1.93570 A49 1.98959 -0.00001 0.00001 -0.00003 -0.00003 1.98956 A50 2.19599 -0.00000 -0.00002 -0.00001 -0.00003 2.19597 A51 2.09737 0.00001 0.00001 0.00004 0.00005 2.09742 A52 1.93506 -0.00001 0.00001 -0.00003 -0.00002 1.93504 A53 2.10166 -0.00000 0.00002 -0.00001 0.00001 2.10167 A54 2.24646 0.00001 -0.00003 0.00005 0.00001 2.24647 A55 1.99235 0.00000 -0.00001 0.00001 0.00001 1.99235 A56 2.07652 0.00000 -0.00000 0.00001 0.00000 2.07653 A57 2.21432 -0.00000 0.00001 -0.00002 -0.00001 2.21431 A58 2.12209 -0.00000 0.00001 -0.00002 -0.00001 2.12208 A59 2.08767 0.00000 -0.00000 0.00000 0.00000 2.08767 A60 2.07343 0.00000 -0.00000 0.00001 0.00001 2.07344 A61 2.10932 -0.00000 0.00000 -0.00001 -0.00000 2.10932 A62 2.10000 0.00000 -0.00000 0.00001 0.00001 2.10001 A63 2.07386 0.00000 -0.00000 0.00000 -0.00000 2.07386 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10053 0.00000 -0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00001 0.00001 2.09107 A67 2.09122 0.00000 -0.00000 0.00001 0.00001 2.09123 A68 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A69 2.09722 0.00000 0.00000 -0.00001 -0.00001 2.09722 A70 2.09253 -0.00000 0.00000 -0.00001 -0.00001 2.09252 A71 2.09057 0.00000 -0.00000 0.00001 0.00001 2.09058 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10828 0.00000 0.00000 0.00000 0.00000 2.10828 A74 2.07366 0.00000 -0.00001 0.00001 0.00000 2.07366 A75 2.10124 -0.00000 0.00001 -0.00001 -0.00001 2.10124 A76 3.14074 0.00001 -0.00004 0.00012 0.00008 3.14083 A77 3.14212 -0.00001 0.00034 -0.00057 -0.00024 3.14188 D1 0.01150 0.00000 -0.00002 0.00013 0.00011 0.01161 D2 3.12966 0.00000 -0.00003 0.00006 0.00003 3.12970 D3 -0.01054 -0.00000 0.00003 -0.00014 -0.00011 -0.01065 D4 3.13502 -0.00000 0.00001 -0.00002 -0.00002 3.13501 D5 -0.80189 0.00000 -0.00005 0.00025 0.00020 -0.80169 D6 1.75573 0.00001 -0.00005 0.00031 0.00027 1.75600 D7 2.97740 -0.00000 -0.00007 0.00026 0.00019 2.97758 D8 -0.00872 0.00000 -0.00000 0.00005 0.00005 -0.00867 D9 3.13346 -0.00000 -0.00001 -0.00004 -0.00005 3.13341 D10 0.00904 0.00000 0.00003 0.00004 0.00007 0.00911 D11 -3.12446 -0.00000 0.00002 -0.00001 0.00001 -3.12445 D12 0.00122 0.00000 0.00004 0.00014 0.00018 0.00140 D13 3.12737 -0.00000 0.00011 -0.00008 0.00002 3.12739 D14 0.00476 -0.00000 -0.00003 -0.00012 -0.00015 0.00461 D15 -3.13742 -0.00000 -0.00001 -0.00003 -0.00004 -3.13746 D16 -0.00682 -0.00000 -0.00005 -0.00012 -0.00016 -0.00698 D17 3.12705 -0.00000 -0.00004 -0.00007 -0.00011 3.12694 D18 -3.13073 0.00000 -0.00012 0.00014 0.00002 -3.13071 D19 0.00313 0.00000 -0.00011 0.00019 0.00007 0.00320 D20 -0.88679 -0.00000 -0.00027 -0.00004 -0.00032 -0.88711 D21 -3.03841 0.00000 -0.00033 -0.00003 -0.00036 -3.03876 D22 1.17234 -0.00000 -0.00034 -0.00005 -0.00038 1.17196 D23 2.23553 -0.00000 -0.00020 -0.00032 -0.00051 2.23502 D24 0.08392 -0.00000 -0.00025 -0.00030 -0.00055 0.08337 D25 -1.98852 -0.00001 -0.00026 -0.00032 -0.00058 -1.98910 D26 -0.00910 -0.00000 0.00001 -0.00009 -0.00008 -0.00918 D27 -3.12871 -0.00000 0.00002 -0.00002 -0.00000 -3.12872 D28 0.00068 -0.00000 0.00001 -0.00002 -0.00001 0.00067 D29 -3.13913 0.00000 0.00000 0.00001 0.00001 -3.13912 D30 1.14030 -0.00000 0.00011 -0.00005 0.00006 1.14035 D31 -1.37332 -0.00000 0.00012 -0.00009 0.00003 -1.37328 D32 -2.68093 -0.00000 0.00009 -0.00008 0.00001 -2.68092 D33 -3.03246 -0.00000 0.00016 -0.00007 0.00009 -3.03236 D34 0.73712 -0.00000 0.00018 -0.00011 0.00007 0.73719 D35 -0.57050 -0.00000 0.00015 -0.00010 0.00005 -0.57045 D36 -0.93409 0.00000 0.00016 -0.00004 0.00012 -0.93397 D37 2.83548 0.00000 0.00017 -0.00008 0.00010 2.83558 D38 1.52786 0.00000 0.00014 -0.00007 0.00007 1.52794 D39 -0.04753 -0.00000 -0.00009 -0.00010 -0.00019 -0.04773 D40 -2.56742 -0.00000 0.00004 0.00000 0.00004 -2.56738 D41 2.45194 -0.00000 -0.00013 -0.00004 -0.00018 2.45176 D42 -0.06795 0.00000 -0.00000 0.00006 0.00006 -0.06789 D43 0.09703 0.00000 -0.00002 0.00007 0.00005 0.09708 D44 2.66399 0.00000 -0.00002 0.00000 -0.00001 2.66398 D45 -2.35287 0.00000 0.00002 0.00008 0.00010 -2.35277 D46 0.21410 -0.00000 0.00002 0.00001 0.00003 0.21413 D47 -2.87741 0.00000 0.00031 0.00005 0.00037 -2.87704 D48 0.27747 0.00000 0.00030 -0.00001 0.00029 0.27777 D49 -0.28606 -0.00000 0.00017 -0.00006 0.00012 -0.28594 D50 2.86882 -0.00000 0.00016 -0.00012 0.00004 2.86887 D51 2.28504 0.00000 0.00033 0.00003 0.00036 2.28539 D52 -0.84327 0.00000 0.00031 -0.00003 0.00028 -0.84299 D53 0.08267 -0.00000 -0.00044 -0.00005 -0.00049 0.08219 D54 3.06723 -0.00000 -0.00039 -0.00009 -0.00048 3.06675 D55 -2.46725 -0.00000 -0.00029 0.00005 -0.00024 -2.46749 D56 0.51731 -0.00000 -0.00024 0.00000 -0.00024 0.51707 D57 1.25196 -0.00000 -0.00045 -0.00005 -0.00050 1.25147 D58 -2.04666 -0.00001 -0.00040 -0.00009 -0.00049 -2.04716 D59 -0.19795 0.00000 -0.00010 0.00003 -0.00007 -0.19802 D60 -2.55561 -0.00000 -0.00009 -0.00004 -0.00013 -2.55574 D61 2.31982 0.00000 0.00006 0.00011 0.00018 2.32000 D62 -0.03784 0.00000 0.00007 0.00005 0.00012 -0.03772 D63 3.13723 -0.00000 -0.00005 -0.00006 -0.00011 3.13713 D64 -0.19989 0.00000 -0.00010 0.00002 -0.00008 -0.19996 D65 -0.01779 -0.00000 -0.00003 -0.00000 -0.00003 -0.01782 D66 2.92827 0.00000 -0.00009 0.00008 -0.00000 2.92827 D67 -2.83195 0.00000 0.00003 0.00010 0.00014 -2.83181 D68 0.50973 0.00000 0.00006 0.00015 0.00021 0.50994 D69 0.50098 0.00000 0.00009 0.00002 0.00011 0.50109 D70 -2.44053 0.00000 0.00012 0.00007 0.00019 -2.44034 D71 -0.27397 -0.00000 -0.00018 -0.00006 -0.00024 -0.27421 D72 2.65317 -0.00000 -0.00021 -0.00010 -0.00031 2.65285 D73 2.73238 0.00000 0.00031 0.00001 0.00031 2.73269 D74 -0.24606 0.00000 0.00026 0.00005 0.00031 -0.24575 D75 -0.12219 -0.00000 0.00028 -0.00005 0.00023 -0.12196 D76 2.99464 -0.00000 0.00028 -0.00013 0.00015 2.99478 D77 1.21101 0.00000 0.00030 -0.00004 0.00027 1.21128 D78 -1.95535 0.00000 0.00030 -0.00012 0.00019 -1.95516 D79 -2.71525 0.00000 0.00028 0.00002 0.00031 -2.71494 D80 0.40158 0.00000 0.00028 -0.00005 0.00023 0.40181 D81 0.00800 0.00000 -0.00003 0.00012 0.00010 0.00810 D82 -3.13554 0.00000 -0.00002 0.00009 0.00007 -3.13547 D83 -3.13798 -0.00000 -0.00000 -0.00001 -0.00001 -3.13798 D84 0.00167 -0.00000 0.00001 -0.00004 -0.00004 0.00164 D85 -3.09808 -0.00000 -0.00008 -0.00010 -0.00019 -3.09826 D86 0.04364 -0.00000 -0.00008 -0.00010 -0.00018 0.04346 D87 0.04554 -0.00000 -0.00009 -0.00007 -0.00016 0.04538 D88 -3.09593 -0.00000 -0.00009 -0.00006 -0.00015 -3.09608 D89 -3.13957 0.00000 -0.00000 0.00001 0.00000 -3.13956 D90 0.00501 -0.00000 -0.00001 -0.00000 -0.00001 0.00500 D91 0.00191 -0.00000 -0.00001 -0.00000 -0.00001 0.00190 D92 -3.13670 -0.00000 -0.00001 -0.00001 -0.00002 -3.13672 D93 3.14013 -0.00000 0.00000 -0.00001 -0.00000 3.14013 D94 -0.00095 -0.00000 0.00000 -0.00001 -0.00000 -0.00096 D95 -0.00135 0.00000 0.00000 0.00000 0.00001 -0.00134 D96 3.14075 0.00000 0.00001 0.00000 0.00001 3.14076 D97 -0.00121 0.00000 0.00001 -0.00000 0.00000 -0.00121 D98 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D99 3.13744 0.00000 0.00001 0.00000 0.00002 3.13746 D100 -0.00263 0.00000 0.00000 0.00001 0.00001 -0.00261 D101 -0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00007 D102 -3.14069 0.00000 -0.00002 0.00002 0.00001 -3.14069 D103 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D104 -0.00062 0.00000 -0.00001 0.00002 0.00001 -0.00061 D105 0.00063 -0.00000 0.00000 -0.00001 -0.00001 0.00062 D106 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D107 3.14125 -0.00000 0.00001 -0.00002 -0.00001 3.14124 D108 -0.00096 -0.00000 0.00001 -0.00001 -0.00000 -0.00096 D109 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D110 3.14117 0.00000 -0.00000 0.00001 0.00000 3.14117 D111 -3.14088 -0.00000 0.00000 -0.00001 -0.00001 -3.14089 D112 0.00020 -0.00000 0.00000 -0.00001 -0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001793 0.000006 NO RMS Displacement 0.000318 0.000004 NO Predicted change in Energy=-2.537681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.673977 5.298402 7.287390 2 9 0 -1.137999 7.911699 3.752903 3 9 0 3.819212 9.713748 3.890103 4 8 0 3.131555 5.688271 4.876403 5 1 0 3.392230 5.428624 3.966708 6 7 0 5.362602 7.361043 0.982739 7 7 0 4.545668 5.968896 2.548284 8 7 0 5.012831 7.103064 3.124289 9 7 0 2.003010 7.549870 8.467921 10 7 0 -0.397471 9.351718 15.462340 11 6 0 4.775627 6.175499 1.265489 12 6 0 5.489339 7.918329 2.171624 13 6 0 4.923110 7.275974 4.564183 14 6 0 3.513626 7.002954 5.051557 15 6 0 2.372169 8.053212 4.904641 16 6 0 1.031686 7.535503 4.535095 17 6 0 0.076177 8.370930 4.094524 18 6 0 0.272900 9.803608 4.216614 19 6 0 1.550145 10.217549 4.190319 20 6 0 2.587500 9.407358 4.364674 21 6 0 3.010314 7.631895 6.282865 22 6 0 2.258947 6.940537 7.350157 23 6 0 1.041363 5.497611 8.869941 24 6 0 1.310467 6.747788 9.347407 25 6 0 0.937026 7.290331 10.666627 26 6 0 0.278673 6.507740 11.621054 27 6 0 -0.066778 7.033006 12.853322 28 6 0 0.244711 8.362033 13.155023 29 6 0 0.903417 9.152834 12.210324 30 6 0 1.244165 8.617865 10.979837 31 6 0 -0.110672 8.910295 14.431937 32 1 0 4.510190 5.445069 0.514871 33 1 0 5.904371 8.891790 2.386513 34 1 0 0.827907 6.478350 4.636100 35 1 0 -0.574641 10.420998 4.507462 36 1 0 3.610628 8.437749 6.691713 37 1 0 0.515884 4.688589 9.354293 38 1 0 0.032663 5.474190 11.405969 39 1 0 -0.576494 6.419197 13.586882 40 1 0 1.144650 10.183226 12.444889 41 1 0 1.754387 9.223507 10.241614 42 1 0 5.251983 8.282255 4.804785 43 1 0 5.583949 6.552893 5.049614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218154 0.000000 3 F 5.969830 5.276376 0.000000 4 O 2.844186 4.943175 4.201205 0.000000 5 H 3.741161 5.170527 4.307026 0.981282 0.000000 6 N 7.590064 7.087654 4.045991 4.789192 4.064564 7 N 5.581693 6.126146 4.043777 2.738357 1.906368 8 N 5.633485 6.235523 2.971005 2.934406 2.477855 9 N 2.563401 5.676993 5.379347 4.199782 5.166289 10 N 9.356819 11.820869 12.321856 11.744655 12.724074 11 C 6.830287 6.646246 4.508053 3.997382 3.125411 12 C 6.898701 6.813377 2.994332 4.224705 3.717369 13 C 4.677982 6.148119 2.759659 2.414115 2.472504 14 C 3.359875 4.914258 2.964922 1.380235 1.915764 15 C 3.708631 3.697000 2.424994 2.484031 2.967947 16 C 3.604481 2.336853 3.595979 2.817482 3.214680 17 C 4.710391 1.342320 3.981866 4.140450 4.435055 18 C 5.629348 2.405199 3.562445 5.054031 5.378955 19 C 5.814223 3.568529 2.343631 4.846228 5.135863 20 C 5.124482 4.060862 1.355067 3.793345 4.078762 21 C 2.870550 4.866981 3.273185 2.402188 3.219448 22 C 1.744344 5.042086 4.700755 2.906730 3.875299 23 C 1.715911 6.063127 7.091617 4.511496 5.438109 24 C 2.544902 6.216764 6.698723 4.942552 5.918265 25 C 3.991255 7.245096 7.752498 6.396034 7.374476 26 C 4.710628 8.117011 9.087437 7.368907 8.333532 27 C 6.084298 9.205284 10.130478 8.698787 9.670093 28 C 6.771835 9.513913 10.022122 9.166156 10.145782 29 C 6.299657 8.788388 8.834169 8.411551 9.381958 30 C 4.983747 7.642117 7.622083 7.028277 7.998089 31 C 8.202151 10.774709 11.279174 10.592530 11.572095 32 H 7.343884 6.962123 5.485551 4.580692 3.628399 33 H 7.404543 7.240343 2.698942 4.914325 4.560854 34 H 3.022821 2.588303 4.469029 2.447195 2.850572 35 H 6.247020 2.680171 4.493025 6.022516 6.399397 36 H 3.736435 5.609171 3.085563 3.329338 4.065488 37 H 2.446454 6.670782 8.125365 5.281344 6.151999 38 H 4.437060 8.116731 9.423377 7.230781 8.162804 39 H 6.782654 9.962429 11.144676 9.495068 10.453696 40 H 7.123306 9.269355 8.975413 9.024101 9.976844 41 H 4.913283 7.224272 6.696680 6.571147 7.513861 42 H 5.279094 6.486573 2.222307 3.351133 3.507744 43 H 4.676459 6.979427 3.801285 2.606110 2.690781 6 7 8 9 10 6 N 0.000000 7 N 2.248641 0.000000 8 N 2.185208 1.355124 0.000000 9 N 8.206733 6.633754 6.149232 0.000000 10 N 15.709872 14.235552 13.658525 7.611232 0.000000 11 C 1.352776 1.319519 2.090881 7.839090 15.440204 12 C 1.319121 2.198336 1.341376 7.206498 14.606583 13 C 3.609312 2.432029 1.453011 4.882743 12.303947 14 C 4.483550 2.898406 2.443767 3.775265 11.366520 15 C 4.980271 3.823727 3.323481 3.617541 10.991908 16 C 5.604150 4.330097 4.245808 4.051024 11.168967 17 C 6.216862 5.304430 5.188390 4.849064 11.419874 18 C 6.506085 5.978703 5.563547 5.113338 11.274748 19 C 5.743085 5.451650 4.777722 5.061569 11.471762 20 C 4.829708 4.353931 3.567990 4.541864 11.492230 21 C 5.804994 4.366918 3.777080 2.407459 9.941507 22 C 7.096022 5.406585 5.046608 1.298532 8.870054 23 C 9.184413 7.243314 7.166767 2.301771 7.770721 24 C 9.314696 7.569760 7.249890 1.377116 6.862209 25 C 10.647461 8.981981 8.575203 2.457232 5.387862 26 C 11.821515 10.040555 9.744828 3.741874 4.827096 27 C 13.057432 11.340229 10.975492 4.876773 3.506103 28 C 13.242329 11.693085 11.177459 5.071503 2.591445 29 C 12.212842 10.805483 10.180612 4.217129 3.508201 30 C 10.884994 9.434407 8.843478 2.833052 4.829735 31 C 14.602665 13.097882 12.545089 6.472085 1.157082 32 H 2.148596 2.100101 3.132197 8.600416 16.210301 33 H 2.146458 3.227313 2.130422 7.348802 14.522465 34 H 5.889793 4.294213 4.493265 4.148719 11.267886 35 H 7.552341 7.062376 6.643921 5.529276 11.008364 36 H 6.068039 4.912997 4.058826 2.554933 9.686284 37 H 10.035716 8.012496 8.053891 3.344268 7.738684 38 H 11.858001 9.953418 9.800077 4.101565 5.627999 39 H 13.965112 12.177436 11.881669 5.842604 3.485552 40 H 12.535419 11.281413 10.551009 4.846402 3.489206 41 H 10.110131 8.807443 8.109873 2.451297 5.648267 42 H 3.933053 3.307915 2.066821 4.950836 12.109648 43 H 4.152298 2.770511 2.082244 5.049942 12.330275 11 12 13 14 15 11 C 0.000000 12 C 2.089958 0.000000 13 C 3.480543 2.541176 0.000000 14 C 4.075738 3.610452 1.516152 0.000000 15 C 4.748246 4.147809 2.688366 1.558060 0.000000 16 C 5.153351 5.059962 3.900177 2.590437 1.483739 17 C 5.908315 5.762354 4.991219 3.821430 2.455364 18 C 6.492062 5.911641 5.304168 4.363840 2.818545 19 C 5.941089 4.987864 4.491050 3.864015 2.422877 20 C 4.983750 3.930311 3.168230 2.666585 1.473649 21 C 5.514660 4.809357 2.596023 1.471397 1.576147 22 C 6.628888 6.181320 3.869359 2.619481 2.689129 23 C 8.498938 8.397131 6.063834 4.791471 4.901606 24 C 8.812051 8.386000 6.017425 4.834599 4.750739 25 C 10.215630 9.658313 7.288957 6.184696 5.986828 26 C 11.294720 10.882671 8.482948 7.339513 7.202876 27 C 12.588172 12.072817 9.678215 8.584157 8.376803 28 C 12.910118 12.179411 9.842229 8.843023 8.525858 29 C 11.985322 11.105412 8.839910 7.917267 7.532556 30 C 10.620967 9.802830 7.516377 6.550031 6.204776 31 C 14.307703 13.515154 11.197434 10.235478 9.882736 32 H 1.080469 3.133781 4.463143 4.899149 5.535668 33 H 3.147856 1.079839 2.883744 4.047940 4.418215 34 H 5.199734 5.465907 4.172777 2.767833 2.221948 35 H 7.560424 6.963573 6.334008 5.356583 3.801033 36 H 5.993238 4.922454 2.756577 2.181321 2.208003 37 H 9.262022 9.314355 7.004523 5.732040 5.879276 38 H 11.216812 11.001012 8.600752 7.404916 7.375088 39 H 13.435822 13.013448 10.601358 9.482701 9.313750 40 H 12.418730 11.381830 9.210559 8.389728 7.930896 41 H 9.949324 8.987663 6.787261 5.912907 5.498593 42 H 4.146318 2.668766 1.085656 2.172416 2.890633 43 H 3.887855 3.186878 1.093251 2.118678 3.547887 16 17 18 19 20 16 C 0.000000 17 C 1.343518 0.000000 18 C 2.412776 1.451265 0.000000 19 C 2.753370 2.364691 1.342906 0.000000 20 C 2.439968 2.730184 2.352936 1.327748 0.000000 21 C 2.641772 3.734189 4.059454 3.632692 2.647735 22 C 3.128055 4.172488 4.686219 4.607145 3.886678 23 C 4.789988 5.656160 6.386359 6.665998 6.162312 24 C 4.884318 5.634788 6.061321 6.220309 5.790661 25 C 6.137162 6.715750 6.954156 7.133519 6.849853 26 C 7.199593 7.756361 8.104845 8.402092 8.148222 27 C 8.405477 8.861547 9.076582 9.370346 9.205427 28 C 8.695150 9.062070 9.053954 9.247325 9.157052 29 C 7.844830 8.195236 8.044902 8.116178 8.028396 30 C 6.538453 6.988040 6.934734 6.982132 6.796193 31 C 10.056964 10.353160 10.261479 10.457436 10.434414 32 H 5.712451 6.405861 7.117190 6.711733 5.849569 33 H 5.495359 6.095608 5.991172 4.895981 3.896224 34 H 1.081342 2.107194 3.397255 3.834314 3.427671 35 H 3.302595 2.190173 1.088158 2.157936 3.323701 36 H 3.480804 4.386593 4.374027 3.697330 2.720670 37 H 5.621000 6.435693 7.253840 7.635818 7.173191 38 H 7.242650 7.864491 8.395737 8.767429 8.460310 39 H 9.261060 9.712883 9.998881 10.355939 10.197504 40 H 8.341945 8.611309 8.283029 8.264595 8.244614 41 H 5.994665 6.428840 6.231528 6.135797 5.938544 42 H 4.294330 5.225064 5.239440 4.222148 2.925581 43 H 4.685440 5.878181 6.282379 5.517216 4.194738 21 22 23 24 25 21 C 0.000000 22 C 1.477038 0.000000 23 C 3.889074 2.423693 0.000000 24 C 3.614214 2.219408 1.365039 0.000000 25 C 4.861333 3.587311 2.540239 1.474501 0.000000 26 C 6.100971 4.727511 3.028313 2.508325 1.398860 27 C 7.279978 5.975146 4.410526 3.777512 2.419809 28 C 7.443669 6.306684 5.215505 4.270780 2.796419 29 C 6.472020 5.509350 4.953568 3.761147 2.419307 30 C 5.113997 4.125262 3.772105 2.483227 1.398135 31 C 8.819423 7.723124 6.626416 5.705131 4.230781 32 H 6.348353 7.350215 9.046696 9.484145 10.919279 33 H 5.014425 6.460206 8.786587 8.611314 9.787720 34 H 2.967389 3.102837 4.351185 4.743614 6.085924 35 H 4.876787 5.312602 6.773656 6.361695 7.072589 36 H 1.084867 2.121847 4.471041 3.898644 4.925917 37 H 4.931419 3.482254 1.079464 2.207194 2.944256 38 H 6.306210 4.853465 2.729371 2.737245 2.159367 39 H 8.227058 6.870826 5.071125 4.652068 3.402573 40 H 6.925354 6.141089 5.894566 4.628620 3.402082 41 H 4.447727 3.718474 4.033880 2.669430 2.141467 42 H 2.762747 4.151794 6.481439 6.206896 7.346016 43 H 3.051025 4.061823 6.028566 6.063964 7.327247 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781019 2.418346 1.397038 0.000000 30 C 2.407480 2.782139 2.407445 1.384340 0.000000 31 C 3.718188 2.453195 1.434363 2.454132 3.719958 32 H 11.932406 13.255473 13.655637 12.788274 11.412672 33 H 11.072891 12.192776 12.176748 11.026556 9.779456 34 H 7.006576 8.284373 8.744165 8.032896 6.707741 35 H 8.163634 9.021629 8.926980 7.945248 6.960674 36 H 6.255019 7.311775 7.287627 6.188328 4.901081 37 H 2.916125 4.251940 5.292756 5.313810 4.314162 38 H 1.083977 2.129466 3.382866 3.864921 3.395882 39 H 2.145607 1.083827 2.153019 3.399680 3.865957 40 H 3.864947 3.399745 2.151959 1.083939 2.146307 41 H 3.384668 3.864707 3.392523 2.145918 1.082637 42 H 8.622311 9.727733 9.736817 8.631914 7.369295 43 H 8.445817 9.646714 9.873100 8.941076 7.633176 31 32 33 34 35 31 C 0.000000 32 H 15.068008 0.000000 33 H 13.463777 4.162532 0.000000 34 H 10.136750 5.622402 6.054405 0.000000 35 H 10.049511 8.158196 6.986737 4.186665 0.000000 36 H 8.601304 6.922335 4.899199 3.975969 5.120615 37 H 6.633087 9.729446 9.759745 5.055882 7.585613 38 H 4.580812 11.775615 11.291923 6.889984 8.510530 39 H 2.671456 14.060610 13.174353 9.060482 9.922211 40 H 2.672929 13.270355 11.202395 8.648908 8.124976 41 H 4.597320 10.792616 8.890163 6.309995 6.303876 42 H 11.037869 5.196464 2.577824 4.780688 6.213869 43 H 11.225597 4.790003 3.558822 4.774567 7.292763 36 37 38 39 40 36 H 0.000000 37 H 5.542831 0.000000 38 H 6.618816 2.249455 0.000000 39 H 8.315642 4.701393 2.453668 0.000000 40 H 6.498213 6.335469 4.948827 4.293531 0.000000 41 H 4.082259 4.784005 4.286890 4.948533 2.479367 42 H 2.505738 7.486193 8.871424 10.703614 8.880037 43 H 3.184834 6.905879 8.507857 10.528717 9.358247 41 42 43 41 H 0.000000 42 H 6.532858 0.000000 43 H 6.982448 1.777874 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183717 0.0636796 0.0615104 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2570978002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000314 -0.000064 0.000035 Rot= 1.000000 0.000001 0.000003 -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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1969 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2873 1789. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838781 A.U. after 6 cycles NFock= 6 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 -0.000005015 0.000003630 -0.000001213 2 9 -0.000020628 -0.000009642 -0.000004615 3 9 -0.000015533 -0.000000401 0.000006243 4 8 -0.000007879 0.000012137 -0.000007759 5 1 0.000000541 -0.000001797 0.000006936 6 7 -0.000005585 -0.000010068 -0.000018804 7 7 0.000023996 0.000007619 0.000006846 8 7 -0.000000921 -0.000010690 -0.000017287 9 7 -0.000005560 0.000001257 0.000006393 10 7 0.000012763 -0.000010803 -0.000024027 11 6 -0.000010989 0.000002712 -0.000010017 12 6 0.000001504 0.000000152 0.000034094 13 6 -0.000013194 0.000009333 0.000007875 14 6 0.000022197 -0.000018077 -0.000004012 15 6 -0.000019850 0.000004817 0.000014799 16 6 -0.000004724 -0.000001274 -0.000003147 17 6 0.000033681 0.000021154 0.000006714 18 6 -0.000011354 -0.000011062 -0.000001500 19 6 -0.000002320 0.000005948 0.000000498 20 6 0.000027580 -0.000002656 -0.000008850 21 6 -0.000000743 0.000001876 0.000000494 22 6 0.000002740 -0.000010138 -0.000003951 23 6 0.000002864 0.000003183 0.000006246 24 6 0.000001086 0.000003103 -0.000006348 25 6 0.000000431 0.000007377 0.000002884 26 6 -0.000001081 -0.000000274 -0.000001954 27 6 -0.000000150 0.000000328 0.000000979 28 6 0.000005265 -0.000001356 -0.000001506 29 6 0.000000097 0.000003353 0.000004488 30 6 -0.000000586 -0.000008594 -0.000003795 31 6 -0.000018490 0.000011706 0.000023933 32 1 0.000000849 0.000000280 -0.000001700 33 1 0.000003404 -0.000002472 -0.000001662 34 1 0.000000620 0.000000057 -0.000000181 35 1 0.000003877 0.000004104 -0.000000551 36 1 0.000001157 0.000001099 -0.000001635 37 1 0.000000355 -0.000003371 -0.000003765 38 1 -0.000001555 -0.000000010 -0.000000225 39 1 -0.000000637 0.000000330 -0.000000039 40 1 0.000000507 -0.000000687 -0.000000051 41 1 0.000000386 0.000001127 -0.000000027 42 1 -0.000000202 -0.000002550 -0.000000408 43 1 0.000001098 -0.000000761 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034094 RMS 0.000009357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028695 RMS 0.000004485 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= -2.44D-08 DEPred=-2.54D-08 R= 9.63D-01 Trust test= 9.63D-01 RLast= 2.10D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00598 0.01067 0.01105 0.01156 Eigenvalues --- 0.01451 0.01513 0.01688 0.01762 0.01803 Eigenvalues --- 0.01851 0.01881 0.02015 0.02081 0.02116 Eigenvalues --- 0.02119 0.02171 0.02178 0.02208 0.02209 Eigenvalues --- 0.02229 0.02235 0.02240 0.02343 0.02393 Eigenvalues --- 0.02416 0.02446 0.02531 0.02553 0.02560 Eigenvalues --- 0.02588 0.02699 0.02924 0.03388 0.04495 Eigenvalues --- 0.05098 0.05343 0.05751 0.06046 0.06595 Eigenvalues --- 0.08143 0.09127 0.09245 0.11180 0.12965 Eigenvalues --- 0.13418 0.15708 0.15973 0.15982 0.15990 Eigenvalues --- 0.16000 0.16001 0.16006 0.16029 0.16056 Eigenvalues --- 0.16654 0.17612 0.17727 0.20107 0.21033 Eigenvalues --- 0.22030 0.22459 0.22943 0.23197 0.23338 Eigenvalues --- 0.23880 0.24078 0.24176 0.24567 0.24869 Eigenvalues --- 0.24997 0.25021 0.25369 0.25856 0.26355 Eigenvalues --- 0.26702 0.30165 0.30451 0.31045 0.32035 Eigenvalues --- 0.33024 0.33311 0.34298 0.34456 0.34981 Eigenvalues --- 0.34987 0.35301 0.35361 0.35385 0.35434 Eigenvalues --- 0.35460 0.35476 0.35639 0.35790 0.35907 Eigenvalues --- 0.35960 0.35998 0.36020 0.36529 0.40407 Eigenvalues --- 0.42142 0.42730 0.45714 0.46001 0.46047 Eigenvalues --- 0.47051 0.48096 0.48167 0.48704 0.49757 Eigenvalues --- 0.50060 0.51769 0.52269 0.52871 0.53627 Eigenvalues --- 0.54746 0.56548 0.57904 0.58777 0.61454 Eigenvalues --- 0.64944 0.66516 1.32138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.95471383D-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: 1.23286 0.10118 -0.33404 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013830 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 3.29633 -0.00000 0.00001 -0.00001 -0.00000 3.29633 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53662 0.00002 -0.00001 0.00004 0.00003 2.53664 R4 2.56071 -0.00002 0.00001 -0.00003 -0.00002 2.56069 R5 1.85435 -0.00001 -0.00002 -0.00001 -0.00003 1.85432 R6 2.60827 -0.00001 0.00002 -0.00001 0.00000 2.60827 R7 2.55638 -0.00001 0.00001 -0.00000 0.00001 2.55638 R8 2.49278 0.00002 -0.00000 0.00003 0.00002 2.49280 R9 2.56081 -0.00001 0.00001 -0.00002 -0.00001 2.56080 R10 2.49353 0.00001 -0.00001 0.00001 0.00000 2.49353 R11 2.53483 -0.00001 0.00000 -0.00002 -0.00002 2.53482 R12 2.74579 0.00001 -0.00001 0.00002 0.00001 2.74580 R13 2.45387 0.00001 -0.00001 0.00001 -0.00000 2.45387 R14 2.60237 -0.00001 0.00001 -0.00001 0.00000 2.60238 R15 2.18657 -0.00003 -0.00001 -0.00001 -0.00002 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R18 2.86511 -0.00000 -0.00000 -0.00001 -0.00001 2.86510 R19 2.05159 -0.00000 -0.00000 -0.00000 -0.00001 2.05159 R20 2.06594 0.00000 -0.00000 0.00000 -0.00000 2.06594 R21 2.94431 0.00001 0.00001 0.00004 0.00005 2.94436 R22 2.78054 0.00000 -0.00001 0.00001 0.00000 2.78054 R23 2.80386 -0.00000 -0.00001 -0.00000 -0.00001 2.80385 R24 2.78479 0.00000 0.00002 0.00001 0.00003 2.78483 R25 2.97849 -0.00000 -0.00005 -0.00002 -0.00007 2.97842 R26 2.53888 -0.00000 0.00000 -0.00001 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74249 -0.00001 0.00000 -0.00002 -0.00001 2.74248 R29 2.53772 0.00000 -0.00001 0.00000 -0.00000 2.53772 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50908 0.00001 -0.00002 0.00001 -0.00001 2.50907 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05010 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78640 0.00000 -0.00000 0.00001 0.00000 2.78640 R37 2.64346 0.00000 -0.00000 0.00000 -0.00000 2.64346 R38 2.64209 -0.00000 0.00000 -0.00001 -0.00001 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64002 -0.00000 0.00000 -0.00000 0.00000 2.64002 R44 2.71055 0.00000 -0.00000 0.00000 -0.00000 2.71055 R45 2.61602 0.00000 -0.00000 0.00001 0.00001 2.61603 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55195 -0.00000 0.00000 0.00000 0.00001 1.55196 A2 1.87145 0.00000 -0.00000 0.00003 0.00003 1.87147 A3 1.79625 -0.00000 0.00001 -0.00001 -0.00000 1.79625 A4 1.79477 0.00001 0.00001 0.00000 0.00001 1.79478 A5 1.90632 -0.00000 -0.00000 0.00001 0.00001 1.90633 A6 2.09385 0.00001 -0.00003 0.00003 0.00000 2.09386 A7 2.28288 -0.00001 0.00003 -0.00003 -0.00001 2.28287 A8 1.95579 0.00000 0.00000 0.00000 0.00001 1.95579 A9 1.99988 -0.00001 -0.00001 0.00000 -0.00001 1.99987 A10 2.15778 0.00000 0.00000 -0.00001 -0.00001 2.15777 A11 2.12553 0.00000 0.00001 0.00001 0.00002 2.12555 A12 1.92751 0.00000 -0.00001 0.00000 -0.00000 1.92751 A13 2.21071 -0.00000 0.00001 -0.00002 -0.00000 2.21071 A14 2.14493 0.00000 -0.00001 0.00001 0.00000 2.14494 A15 1.93320 0.00001 -0.00002 0.00004 0.00002 1.93323 A16 1.88727 -0.00000 0.00002 -0.00002 0.00001 1.88727 A17 1.90073 -0.00001 -0.00001 -0.00001 -0.00002 1.90071 A18 1.95766 -0.00001 0.00002 -0.00002 -0.00000 1.95765 A19 1.87560 -0.00000 -0.00002 0.00002 -0.00000 1.87560 A20 1.90873 0.00000 0.00000 -0.00001 -0.00000 1.90872 A21 1.96933 0.00001 -0.00004 0.00004 0.00000 1.96934 A22 2.01230 -0.00001 -0.00000 -0.00004 -0.00004 2.01226 A23 2.00275 -0.00000 -0.00002 0.00000 -0.00002 2.00274 A24 2.12866 0.00000 0.00004 0.00001 0.00005 2.12871 A25 2.10601 -0.00000 0.00005 -0.00002 0.00003 2.10604 A26 2.03774 0.00000 -0.00003 -0.00001 -0.00004 2.03771 A27 2.14947 -0.00000 -0.00005 -0.00000 -0.00005 2.14942 A28 1.94054 -0.00000 0.00001 -0.00001 0.00001 1.94055 A29 2.08323 0.00000 0.00003 0.00002 0.00005 2.08329 A30 2.10235 -0.00000 0.00002 0.00000 0.00003 2.10238 A31 2.10277 -0.00000 0.00003 -0.00001 0.00002 2.10280 A32 2.08072 -0.00000 -0.00001 -0.00000 -0.00001 2.08070 A33 2.09962 0.00000 -0.00002 0.00001 -0.00001 2.09961 A34 2.11067 -0.00001 0.00000 -0.00002 -0.00002 2.11065 A35 2.07346 0.00000 0.00002 -0.00000 0.00002 2.07348 A36 2.08273 0.00001 -0.00003 0.00002 -0.00001 2.08272 A37 2.01703 -0.00000 -0.00001 -0.00002 -0.00002 2.01701 A38 2.06805 0.00001 0.00001 0.00003 0.00004 2.06808 A39 2.17869 -0.00000 -0.00000 -0.00002 -0.00002 2.17867 A40 2.15607 0.00000 0.00003 0.00001 0.00004 2.15611 A41 2.05886 0.00001 -0.00001 0.00002 0.00001 2.05887 A42 2.12493 -0.00000 0.00002 -0.00001 0.00001 2.12494 A43 2.08825 -0.00000 -0.00000 -0.00001 -0.00002 2.08823 A44 2.18783 -0.00000 -0.00001 0.00001 0.00000 2.18783 A45 2.03041 -0.00000 -0.00001 -0.00001 -0.00003 2.03038 A46 2.15437 -0.00000 -0.00000 -0.00000 -0.00001 2.15436 A47 1.93373 0.00000 -0.00000 -0.00001 -0.00001 1.93372 A48 1.93570 0.00000 0.00001 -0.00000 0.00001 1.93571 A49 1.98956 -0.00000 -0.00001 -0.00000 -0.00001 1.98955 A50 2.19597 0.00000 -0.00001 0.00001 -0.00000 2.19597 A51 2.09742 -0.00000 0.00002 -0.00001 0.00001 2.09743 A52 1.93504 0.00000 -0.00000 -0.00000 -0.00000 1.93504 A53 2.10167 -0.00001 0.00001 -0.00003 -0.00002 2.10165 A54 2.24647 0.00000 -0.00001 0.00003 0.00002 2.24649 A55 1.99235 -0.00000 0.00000 -0.00000 0.00000 1.99235 A56 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A57 2.21431 0.00000 -0.00000 -0.00000 -0.00000 2.21430 A58 2.12208 -0.00000 0.00000 -0.00001 -0.00001 2.12208 A59 2.08767 0.00000 -0.00000 0.00000 0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10932 -0.00000 -0.00000 -0.00000 -0.00000 2.10931 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.07386 -0.00000 -0.00000 -0.00000 -0.00000 2.07386 A64 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 -0.00000 0.00000 -0.00000 2.10052 A66 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09108 A67 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 -0.00000 -0.00000 0.00000 0.00000 2.09474 A69 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A70 2.09252 -0.00000 -0.00000 -0.00001 -0.00001 2.09251 A71 2.09058 0.00000 0.00000 0.00000 0.00001 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10828 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07366 0.00000 -0.00000 0.00001 0.00000 2.07367 A75 2.10124 -0.00000 0.00000 -0.00001 -0.00001 2.10123 A76 3.14083 0.00000 0.00000 0.00005 0.00006 3.14089 A77 3.14188 0.00001 0.00019 0.00005 0.00025 3.14213 D1 0.01161 -0.00000 0.00002 -0.00006 -0.00004 0.01158 D2 3.12970 -0.00000 0.00000 -0.00002 -0.00002 3.12968 D3 -0.01065 0.00000 -0.00002 0.00006 0.00004 -0.01061 D4 3.13501 0.00000 -0.00000 0.00003 0.00003 3.13504 D5 -0.80169 0.00000 0.00004 0.00012 0.00016 -0.80153 D6 1.75600 0.00001 0.00007 0.00013 0.00020 1.75620 D7 2.97758 -0.00000 0.00003 0.00010 0.00013 2.97771 D8 -0.00867 -0.00000 0.00002 -0.00007 -0.00005 -0.00872 D9 3.13341 0.00000 -0.00003 0.00009 0.00006 3.13347 D10 0.00911 -0.00000 0.00004 -0.00010 -0.00007 0.00904 D11 -3.12445 0.00000 0.00001 0.00002 0.00003 -3.12441 D12 0.00140 -0.00001 0.00008 -0.00025 -0.00017 0.00123 D13 3.12739 -0.00001 0.00005 -0.00025 -0.00020 3.12719 D14 0.00461 0.00001 -0.00006 0.00020 0.00014 0.00475 D15 -3.13746 0.00000 -0.00002 0.00005 0.00003 -3.13743 D16 -0.00698 0.00001 -0.00008 0.00023 0.00016 -0.00682 D17 3.12694 0.00000 -0.00005 0.00011 0.00006 3.12700 D18 -3.13071 0.00001 -0.00004 0.00023 0.00019 -3.13053 D19 0.00320 0.00000 -0.00002 0.00011 0.00009 0.00330 D20 -0.88711 -0.00000 -0.00018 -0.00011 -0.00029 -0.88740 D21 -3.03876 -0.00000 -0.00021 -0.00009 -0.00031 -3.03907 D22 1.17196 0.00000 -0.00022 -0.00007 -0.00029 1.17166 D23 2.23502 -0.00000 -0.00022 -0.00010 -0.00032 2.23470 D24 0.08337 -0.00000 -0.00025 -0.00009 -0.00034 0.08303 D25 -1.98910 0.00000 -0.00026 -0.00006 -0.00033 -1.98943 D26 -0.00918 0.00000 -0.00002 0.00004 0.00002 -0.00915 D27 -3.12872 0.00000 0.00000 0.00000 0.00001 -3.12871 D28 0.00067 0.00000 -0.00000 0.00000 0.00000 0.00067 D29 -3.13912 -0.00000 0.00000 -0.00001 -0.00001 -3.13913 D30 1.14035 -0.00000 0.00005 -0.00010 -0.00005 1.14030 D31 -1.37328 -0.00000 0.00005 -0.00010 -0.00005 -1.37333 D32 -2.68092 0.00000 0.00003 -0.00007 -0.00004 -2.68096 D33 -3.03236 -0.00000 0.00008 -0.00011 -0.00003 -3.03239 D34 0.73719 -0.00000 0.00008 -0.00011 -0.00003 0.73716 D35 -0.57045 0.00000 0.00006 -0.00007 -0.00002 -0.57047 D36 -0.93397 -0.00000 0.00009 -0.00012 -0.00003 -0.93401 D37 2.83558 -0.00000 0.00008 -0.00012 -0.00004 2.83554 D38 1.52794 0.00000 0.00006 -0.00009 -0.00002 1.52791 D39 -0.04773 -0.00000 -0.00009 -0.00002 -0.00010 -0.04783 D40 -2.56738 -0.00000 0.00002 0.00002 0.00004 -2.56734 D41 2.45176 0.00000 -0.00010 0.00001 -0.00009 2.45168 D42 -0.06789 0.00000 0.00001 0.00005 0.00006 -0.06783 D43 0.09708 0.00000 0.00001 0.00005 0.00006 0.09715 D44 2.66398 0.00000 -0.00001 0.00005 0.00004 2.66402 D45 -2.35277 -0.00000 0.00004 0.00001 0.00005 -2.35273 D46 0.21413 -0.00000 0.00002 0.00000 0.00002 0.21415 D47 -2.87704 0.00000 0.00020 0.00001 0.00021 -2.87683 D48 0.27777 0.00000 0.00018 -0.00001 0.00017 0.27794 D49 -0.28594 -0.00000 0.00009 -0.00002 0.00006 -0.28588 D50 2.86887 -0.00000 0.00006 -0.00004 0.00002 2.86889 D51 2.28539 -0.00000 0.00020 0.00001 0.00021 2.28560 D52 -0.84299 -0.00000 0.00018 -0.00001 0.00017 -0.84282 D53 0.08219 -0.00000 -0.00028 -0.00001 -0.00029 0.08190 D54 3.06675 -0.00000 -0.00026 -0.00000 -0.00027 3.06648 D55 -2.46749 0.00000 -0.00016 0.00003 -0.00013 -2.46763 D56 0.51707 -0.00000 -0.00015 0.00003 -0.00011 0.51696 D57 1.25147 -0.00000 -0.00028 -0.00001 -0.00029 1.25118 D58 -2.04716 -0.00000 -0.00027 -0.00000 -0.00027 -2.04742 D59 -0.19802 -0.00000 -0.00005 -0.00005 -0.00010 -0.19812 D60 -2.55574 -0.00000 -0.00006 -0.00003 -0.00010 -2.55584 D61 2.32000 -0.00000 0.00007 -0.00002 0.00006 2.32005 D62 -0.03772 -0.00000 0.00006 -0.00000 0.00006 -0.03766 D63 3.13713 0.00000 -0.00005 0.00002 -0.00003 3.13710 D64 -0.19996 -0.00000 -0.00005 0.00001 -0.00005 -0.20001 D65 -0.01782 0.00000 -0.00002 0.00003 0.00001 -0.01781 D66 2.92827 -0.00000 -0.00003 0.00002 -0.00000 2.92827 D67 -2.83181 -0.00000 0.00006 -0.00003 0.00003 -2.83178 D68 0.50994 -0.00000 0.00009 -0.00001 0.00008 0.51002 D69 0.50109 0.00000 0.00007 -0.00002 0.00005 0.50114 D70 -2.44034 0.00000 0.00010 -0.00000 0.00010 -2.44025 D71 -0.27421 0.00000 -0.00013 0.00004 -0.00010 -0.27431 D72 2.65285 0.00000 -0.00017 0.00003 -0.00014 2.65272 D73 2.73269 0.00000 0.00019 -0.00003 0.00015 2.73284 D74 -0.24575 -0.00000 0.00018 -0.00005 0.00013 -0.24562 D75 -0.12196 -0.00000 0.00015 -0.00008 0.00007 -0.12190 D76 2.99478 -0.00000 0.00013 -0.00004 0.00009 2.99487 D77 1.21128 0.00000 0.00017 -0.00006 0.00011 1.21139 D78 -1.95516 0.00000 0.00014 -0.00001 0.00013 -1.95503 D79 -2.71494 -0.00000 0.00018 -0.00007 0.00010 -2.71484 D80 0.40181 0.00000 0.00015 -0.00003 0.00012 0.40193 D81 0.00810 -0.00000 0.00002 -0.00005 -0.00003 0.00807 D82 -3.13547 -0.00000 0.00001 -0.00003 -0.00002 -3.13548 D83 -3.13798 -0.00000 -0.00000 -0.00002 -0.00003 -3.13801 D84 0.00164 0.00000 -0.00001 -0.00000 -0.00001 0.00163 D85 -3.09826 -0.00000 -0.00008 -0.00005 -0.00013 -3.09840 D86 0.04346 -0.00000 -0.00008 -0.00006 -0.00013 0.04333 D87 0.04538 -0.00000 -0.00007 -0.00007 -0.00015 0.04524 D88 -3.09608 -0.00000 -0.00007 -0.00008 -0.00015 -3.09623 D89 -3.13956 -0.00000 -0.00000 -0.00000 -0.00001 -3.13957 D90 0.00500 -0.00000 -0.00001 -0.00001 -0.00002 0.00498 D91 0.00190 -0.00000 -0.00000 -0.00000 -0.00001 0.00189 D92 -3.13672 -0.00000 -0.00001 -0.00001 -0.00002 -3.13674 D93 3.14013 0.00000 0.00000 0.00000 0.00001 3.14013 D94 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00095 D95 -0.00134 0.00000 0.00000 0.00000 0.00001 -0.00133 D96 3.14076 0.00000 0.00000 0.00000 0.00001 3.14077 D97 -0.00121 0.00000 0.00000 0.00000 0.00001 -0.00120 D98 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D99 3.13746 0.00000 0.00001 0.00001 0.00002 3.13747 D100 -0.00261 0.00000 0.00000 0.00000 0.00001 -0.00260 D101 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D102 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D103 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D104 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D105 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D106 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D107 3.14124 0.00000 0.00001 0.00000 0.00001 3.14125 D108 -0.00096 0.00000 0.00001 0.00000 0.00001 -0.00095 D109 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D110 3.14117 -0.00000 -0.00000 -0.00000 -0.00001 3.14117 D111 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D112 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000852 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-1.378730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674121 5.298379 7.287466 2 9 0 -1.137901 7.911650 3.752694 3 9 0 3.819325 9.713847 3.890393 4 8 0 3.131480 5.688329 4.876386 5 1 0 3.392232 5.428627 3.966745 6 7 0 5.362249 7.361120 0.982671 7 7 0 4.545938 5.968714 2.548308 8 7 0 5.012835 7.103009 3.124266 9 7 0 2.003017 7.549882 8.467948 10 7 0 -0.397400 9.351707 15.462372 11 6 0 4.775570 6.175437 1.265473 12 6 0 5.489080 7.918382 2.171573 13 6 0 4.923117 7.275939 4.564163 14 6 0 3.513636 7.002986 5.051567 15 6 0 2.372166 8.053282 4.904751 16 6 0 1.031710 7.535566 4.535138 17 6 0 0.076240 8.370949 4.094403 18 6 0 0.272936 9.803629 4.216423 19 6 0 1.550187 10.217555 4.190182 20 6 0 2.587548 9.407424 4.364746 21 6 0 3.010355 7.631911 6.282898 22 6 0 2.259013 6.940541 7.350203 23 6 0 1.041509 5.497568 8.870018 24 6 0 1.310517 6.747775 9.347450 25 6 0 0.937032 7.290325 10.666655 26 6 0 0.278582 6.507754 11.621030 27 6 0 -0.066904 7.033019 12.853290 28 6 0 0.244640 8.362025 13.155026 29 6 0 0.903441 9.152808 12.210377 30 6 0 1.244223 8.617834 10.979899 31 6 0 -0.110791 8.910292 14.431923 32 1 0 4.510205 5.444967 0.514866 33 1 0 5.903920 8.891930 2.386429 34 1 0 0.827926 6.478417 4.636193 35 1 0 -0.574596 10.421052 4.507222 36 1 0 3.610714 8.437742 6.691734 37 1 0 0.516101 4.688501 9.354378 38 1 0 0.032516 5.474223 11.405912 39 1 0 -0.576697 6.419226 13.586809 40 1 0 1.144718 10.183183 12.444969 41 1 0 1.754515 9.223464 10.241712 42 1 0 5.252043 8.282200 4.804761 43 1 0 5.583930 6.552827 5.049581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218359 0.000000 3 F 5.969788 5.276454 0.000000 4 O 2.844162 4.943021 4.201203 0.000000 5 H 3.741130 5.170427 4.307127 0.981266 0.000000 6 N 7.589969 7.087176 4.046083 4.789111 4.064504 7 N 5.581783 6.126301 4.044153 2.738477 1.906488 8 N 5.633466 6.235413 2.971176 2.934407 2.477838 9 N 2.563392 5.677135 5.379195 4.199776 5.166282 10 N 9.356803 11.821111 12.321632 11.744633 12.724044 11 C 6.830272 6.646040 4.508321 3.997375 3.125416 12 C 6.898601 6.812993 2.994348 4.224622 3.717297 13 C 4.677937 6.148052 2.759659 2.414115 2.472464 14 C 3.359873 4.914218 2.964884 1.380237 1.915772 15 C 3.708651 3.697008 2.425009 2.484022 2.968030 16 C 3.604582 2.336850 3.596026 2.817405 3.214704 17 C 4.710580 1.342334 3.981920 4.140343 4.435015 18 C 5.629557 2.405222 3.562476 5.053961 5.378939 19 C 5.814363 3.568531 2.343626 4.846158 5.135842 20 C 5.124538 4.060901 1.355058 3.793323 4.078816 21 C 2.870549 4.867054 3.273067 2.402177 3.219449 22 C 1.744343 5.042236 4.700647 2.906716 3.875287 23 C 1.715910 6.063384 7.091540 4.511481 5.438082 24 C 2.544895 6.216964 6.698595 4.942544 5.918249 25 C 3.991249 7.245292 7.752342 6.396030 7.374464 26 C 4.710615 8.117146 9.087279 7.368901 8.333511 27 C 6.084287 9.205426 10.130308 8.698784 9.670076 28 C 6.771824 9.514100 10.021937 9.166153 10.145770 29 C 6.299653 8.788626 8.833984 8.411551 9.381954 30 C 4.983739 7.642363 7.621909 7.028272 7.998081 31 C 8.202140 10.774887 11.278980 10.592528 11.572083 32 H 7.343907 6.961979 5.485875 4.580717 3.628443 33 H 7.404389 7.239811 2.698701 4.914201 4.560750 34 H 3.022876 2.588282 4.469082 2.447098 2.850593 35 H 6.247261 2.680248 4.493013 6.022454 6.399386 36 H 3.736427 5.609285 3.085365 3.329327 4.065473 37 H 2.446443 6.671078 8.125302 5.281313 6.151950 38 H 4.437048 8.116814 9.423236 7.230777 8.162780 39 H 6.782640 9.962535 11.144507 9.495065 10.453675 40 H 7.123301 9.269620 8.975220 9.024099 9.976843 41 H 4.913280 7.224561 6.696504 6.571143 7.513861 42 H 5.279066 6.486566 2.222243 3.351132 3.507712 43 H 4.676364 6.979351 3.801262 2.606121 2.690707 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185210 1.355119 0.000000 9 N 8.206671 6.633904 6.149280 0.000000 10 N 15.709797 14.235669 13.658556 7.611211 0.000000 11 C 1.352780 1.319519 2.090885 7.839120 15.440216 12 C 1.319134 2.198329 1.341367 7.206440 14.606520 13 C 3.609318 2.432030 1.453016 4.882783 12.303970 14 C 4.483475 2.898564 2.443787 3.775278 11.366510 15 C 4.980200 3.824072 3.323594 3.617466 10.991805 16 C 5.603929 4.330395 4.245824 4.051004 11.168937 17 C 6.216472 5.304653 5.188334 4.849177 11.420023 18 C 6.505698 5.978940 5.563524 5.113514 11.274970 19 C 5.742749 5.451873 4.777709 5.061701 11.471924 20 C 4.829571 4.354246 3.568071 4.541850 11.492185 21 C 5.804923 4.367081 3.777118 2.407469 9.941491 22 C 7.095944 5.406724 5.046630 1.298532 8.870036 23 C 9.184327 7.243412 7.166767 2.301771 7.770713 24 C 9.314626 7.569889 7.249922 1.377118 6.862195 25 C 10.647399 8.982117 8.575249 2.457235 5.387848 26 C 11.821446 10.040676 9.744869 3.741875 4.827104 27 C 13.057372 11.340358 10.975544 4.876776 3.506116 28 C 13.242279 11.693227 11.177520 5.071505 2.591435 29 C 12.212801 10.805638 10.180678 4.217133 3.508165 30 C 10.884946 9.434558 8.843534 2.833052 4.829706 31 C 14.602620 13.098028 12.545156 6.472086 1.157072 32 H 2.148595 2.100112 3.132205 8.600475 16.210340 33 H 2.146468 3.227307 2.130416 7.348674 14.522338 34 H 5.889607 4.294493 4.493273 4.148640 11.267802 35 H 7.551939 7.062615 6.643897 5.529472 11.008643 36 H 6.067981 4.913117 4.058852 2.554980 9.686300 37 H 10.035612 8.012560 8.053866 3.344275 7.738706 38 H 11.857926 9.953525 9.800112 4.101569 5.628017 39 H 13.965047 12.177556 11.881719 5.842606 3.485588 40 H 12.535385 11.281575 10.551081 4.846405 3.489155 41 H 10.110089 8.807605 8.109933 2.451299 5.648228 42 H 3.933054 3.307928 2.066827 4.950899 12.109695 43 H 4.152378 2.770377 2.082232 5.049980 12.330298 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480550 2.541168 0.000000 14 C 4.075761 3.610360 1.516147 0.000000 15 C 4.748368 4.147724 2.688422 1.558086 0.000000 16 C 5.153363 5.059757 3.900166 2.590424 1.483734 17 C 5.908200 5.762025 4.991186 3.821410 2.455372 18 C 6.491964 5.911322 5.304180 4.363852 2.818559 19 C 5.941022 4.987571 4.491060 3.864009 2.422877 20 C 4.983841 3.930158 3.168261 2.666586 1.473666 21 C 5.514695 4.809276 2.596040 1.471398 1.576112 22 C 6.628905 6.181239 3.869362 2.619485 2.689095 23 C 8.498931 8.397047 6.063817 4.791478 4.901599 24 C 8.812067 8.385936 6.017447 4.834612 4.750687 25 C 10.215654 9.658262 7.288998 6.184712 5.986757 26 C 11.294729 10.882619 8.482994 7.339528 7.202788 27 C 12.588189 12.072776 9.678272 8.584174 8.376710 28 C 12.910150 12.179376 9.842289 8.843040 8.525768 29 C 11.985368 11.105381 8.839967 7.917285 7.532482 30 C 10.621007 9.802788 7.516423 6.550045 6.204708 31 C 14.307739 13.515127 11.197502 10.235496 9.882640 32 H 1.080469 3.133792 4.463155 4.899207 5.535847 33 H 3.147865 1.079839 2.883735 4.047780 4.417981 34 H 5.199755 5.465731 4.172747 2.767805 2.221936 35 H 7.560322 6.963245 6.334021 5.356597 3.801022 36 H 5.993265 4.922383 2.756582 2.181306 2.207968 37 H 9.261989 9.314255 7.004483 5.732036 5.879278 38 H 11.216808 11.000956 8.600797 7.404932 7.374999 39 H 13.435830 13.013407 10.601418 9.482719 9.313650 40 H 12.418786 11.381805 9.210617 8.389744 7.930826 41 H 9.949377 8.987623 6.787301 5.912920 5.498543 42 H 4.146329 2.668751 1.085652 2.172409 2.890690 43 H 3.887846 3.186953 1.093251 2.118671 3.547925 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412763 1.451258 0.000000 19 C 2.753339 2.364666 1.342904 0.000000 20 C 2.439983 2.730207 2.352957 1.327744 0.000000 21 C 2.641777 3.734263 4.059574 3.632782 2.647738 22 C 3.128085 4.172624 4.686401 4.607275 3.886695 23 C 4.790065 5.656374 6.386613 6.666175 6.162361 24 C 4.884331 5.634947 6.061539 6.220468 5.790671 25 C 6.137150 6.715892 6.954367 7.133676 6.849844 26 C 7.199546 7.756452 8.105001 8.402208 8.148194 27 C 8.405424 8.861639 9.076742 9.370469 9.205395 28 C 8.695112 9.062191 9.054151 9.247479 9.157024 29 C 7.844821 8.195401 8.045148 8.116372 8.028385 30 C 6.538456 6.988218 6.934992 6.982333 6.796192 31 C 10.056915 10.353270 10.261664 10.457583 10.434378 32 H 5.712540 6.405818 7.117156 6.711724 5.849722 33 H 5.495007 6.095117 5.990663 4.895487 3.895868 34 H 1.081344 2.107189 3.397243 3.834284 3.427686 35 H 3.302579 2.190189 1.088157 2.157922 3.323688 36 H 3.480818 4.386696 4.374195 3.697468 2.720667 37 H 5.621095 6.435933 7.254120 7.636012 7.173252 38 H 7.242587 7.864547 8.395851 8.767513 8.460277 39 H 9.260990 9.712946 9.999010 10.356039 10.197462 40 H 8.341946 8.611491 8.283298 8.264810 8.244608 41 H 5.994700 6.429058 6.231836 6.136039 5.938562 42 H 4.294341 5.225076 5.239503 4.222208 2.925624 43 H 4.685418 5.878145 6.282398 5.517235 4.194762 21 22 23 24 25 21 C 0.000000 22 C 1.477040 0.000000 23 C 3.889084 2.423701 0.000000 24 C 3.614226 2.219414 1.365037 0.000000 25 C 4.861345 3.587316 2.540236 1.474501 0.000000 26 C 6.100981 4.727513 3.028300 2.508319 1.398859 27 C 7.279990 5.975150 4.410515 3.777508 2.419807 28 C 7.443681 6.306686 5.215496 4.270776 2.796415 29 C 6.472034 5.509355 4.953569 3.761150 2.419308 30 C 5.114009 4.125264 3.772102 2.483225 1.398130 31 C 8.819435 7.723125 6.626407 5.705127 4.230777 32 H 6.348422 7.350267 9.046722 9.484189 10.919328 33 H 5.014263 6.460055 8.786448 8.611188 9.787607 34 H 2.967352 3.102807 4.351201 4.743562 6.085850 35 H 4.876906 5.312800 6.773957 6.361951 7.072842 36 H 1.084869 2.121860 4.471058 3.898682 4.925966 37 H 4.931426 3.482261 1.079466 2.207205 2.944273 38 H 6.306221 4.853469 2.729354 2.737241 2.159370 39 H 8.227070 6.870828 5.071111 4.652063 3.402571 40 H 6.925367 6.141093 5.894567 4.628622 3.402082 41 H 4.447739 3.718478 4.033884 2.669433 2.141467 42 H 2.762775 4.151813 6.481441 6.206940 7.346082 43 H 3.051030 4.061805 6.028508 6.063971 7.327284 26 27 28 29 30 26 C 0.000000 27 C 1.383376 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781024 2.418350 1.397039 0.000000 30 C 2.407478 2.782137 2.407443 1.384343 0.000000 31 C 3.718188 2.453195 1.434363 2.454129 3.719955 32 H 11.932435 13.255510 13.655691 12.788346 11.412740 33 H 11.072785 12.192681 12.176654 11.026459 9.779347 34 H 7.006467 8.284261 8.744067 8.032828 6.707683 35 H 8.163828 9.021828 8.927220 7.945542 6.960981 36 H 6.255071 7.311833 7.287683 6.188382 4.901130 37 H 2.916129 4.251946 5.292768 5.313832 4.314179 38 H 1.083979 2.129467 3.382867 3.864927 3.395882 39 H 2.145607 1.083827 2.153020 3.399683 3.865955 40 H 3.864951 3.399748 2.151961 1.083937 2.146310 41 H 3.384668 3.864707 3.392521 2.145917 1.082638 42 H 8.622383 9.727819 9.736907 8.632001 7.369368 43 H 8.445868 9.646781 9.873168 8.941134 7.633216 31 32 33 34 35 31 C 0.000000 32 H 15.068064 0.000000 33 H 13.463693 4.162540 0.000000 34 H 10.136643 5.622502 6.054105 0.000000 35 H 10.049737 8.158157 6.986211 4.186655 0.000000 36 H 8.601363 6.922389 4.899054 3.975941 5.120785 37 H 6.633098 9.729443 9.759596 5.055917 7.585954 38 H 4.580813 11.775629 11.291819 6.889861 8.510678 39 H 2.671459 14.060635 13.174262 9.060353 9.922375 40 H 2.672928 13.270438 11.202301 8.648851 8.125297 41 H 4.597317 10.792700 8.890047 6.309967 6.304233 42 H 11.037968 5.196481 2.577799 4.780675 6.213931 43 H 11.225678 4.789977 3.558957 4.774516 7.292789 36 37 38 39 40 36 H 0.000000 37 H 5.542843 0.000000 38 H 6.618869 2.249447 0.000000 39 H 8.315701 4.701393 2.453667 0.000000 40 H 6.498262 6.335491 4.948832 4.293534 0.000000 41 H 4.082300 4.784028 4.286893 4.948533 2.479366 42 H 2.505757 7.486175 8.871493 10.703702 8.880125 43 H 3.184831 6.905786 8.507910 10.528791 9.358304 41 42 43 41 H 0.000000 42 H 6.532925 0.000000 43 H 6.982474 1.777869 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183703 0.0636795 0.0615101 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2510458477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000099 -0.000020 0.000015 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1685 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1770 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838782 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002378 0.000000369 -0.000002862 2 9 -0.000011883 -0.000004161 -0.000001774 3 9 -0.000008505 -0.000001041 0.000001961 4 8 -0.000004566 0.000013841 -0.000000472 5 1 0.000003507 -0.000005531 -0.000002576 6 7 -0.000001580 -0.000008786 -0.000008239 7 7 -0.000006334 0.000009507 0.000008362 8 7 0.000013577 -0.000017750 -0.000007250 9 7 -0.000003728 0.000001515 0.000007771 10 7 -0.000002174 -0.000000774 -0.000005109 11 6 0.000007760 0.000004815 -0.000006964 12 6 -0.000013057 0.000007482 0.000014244 13 6 -0.000005975 0.000005830 0.000005947 14 6 0.000011096 -0.000021643 -0.000003882 15 6 -0.000010732 0.000013970 0.000002084 16 6 -0.000002332 -0.000006088 -0.000001460 17 6 0.000020741 0.000016706 0.000004573 18 6 -0.000008831 -0.000011975 -0.000002925 19 6 -0.000000377 0.000012070 0.000004015 20 6 0.000015496 -0.000010111 -0.000003442 21 6 0.000001587 0.000003012 0.000003890 22 6 -0.000000669 -0.000010952 -0.000000832 23 6 0.000000840 0.000001138 0.000003209 24 6 0.000002804 0.000005588 -0.000006066 25 6 0.000000269 0.000004211 0.000000757 26 6 -0.000001639 -0.000000778 0.000001107 27 6 -0.000000103 0.000000279 -0.000001603 28 6 -0.000002144 0.000000092 -0.000003567 29 6 -0.000001402 -0.000000396 0.000002401 30 6 0.000001223 -0.000003034 -0.000001673 31 6 0.000004659 0.000001334 0.000008312 32 1 0.000000192 0.000000085 -0.000000099 33 1 0.000003210 -0.000002356 -0.000001952 34 1 0.000000056 0.000001568 -0.000000516 35 1 0.000002053 0.000002844 -0.000001777 36 1 -0.000000235 0.000000498 -0.000000548 37 1 0.000000591 -0.000000956 -0.000003390 38 1 -0.000001113 0.000001001 -0.000000265 39 1 -0.000000991 0.000000444 0.000000216 40 1 0.000000356 0.000000041 0.000000155 41 1 0.000000048 0.000000052 0.000000338 42 1 0.000000021 -0.000001325 -0.000000662 43 1 0.000000665 -0.000000636 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021643 RMS 0.000006277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013233 RMS 0.000002583 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= -1.15D-08 DEPred=-1.38D-08 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.32D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00199 0.00553 0.01045 0.01097 0.01143 Eigenvalues --- 0.01451 0.01538 0.01691 0.01760 0.01803 Eigenvalues --- 0.01854 0.01881 0.02004 0.02099 0.02117 Eigenvalues --- 0.02119 0.02172 0.02178 0.02208 0.02209 Eigenvalues --- 0.02229 0.02235 0.02240 0.02342 0.02399 Eigenvalues --- 0.02427 0.02450 0.02537 0.02549 0.02561 Eigenvalues --- 0.02645 0.02699 0.02965 0.04240 0.04528 Eigenvalues --- 0.05302 0.05670 0.05762 0.06553 0.06612 Eigenvalues --- 0.08248 0.09073 0.09241 0.11227 0.12854 Eigenvalues --- 0.13624 0.15551 0.15863 0.15989 0.15992 Eigenvalues --- 0.15998 0.16000 0.16005 0.16015 0.16030 Eigenvalues --- 0.16612 0.17602 0.17866 0.20184 0.21032 Eigenvalues --- 0.22026 0.22671 0.22928 0.23087 0.23308 Eigenvalues --- 0.23846 0.23967 0.24126 0.24577 0.24960 Eigenvalues --- 0.24997 0.25013 0.25439 0.25876 0.26034 Eigenvalues --- 0.26931 0.29940 0.30425 0.31154 0.32047 Eigenvalues --- 0.33055 0.33348 0.34306 0.34395 0.34982 Eigenvalues --- 0.35003 0.35310 0.35353 0.35368 0.35437 Eigenvalues --- 0.35458 0.35477 0.35628 0.35788 0.35817 Eigenvalues --- 0.35905 0.35965 0.36053 0.36762 0.40442 Eigenvalues --- 0.42179 0.42727 0.45327 0.46000 0.46046 Eigenvalues --- 0.47015 0.47678 0.48196 0.48733 0.49554 Eigenvalues --- 0.50246 0.51580 0.51819 0.52768 0.53364 Eigenvalues --- 0.54755 0.56257 0.57352 0.58740 0.62045 Eigenvalues --- 0.64706 0.66686 1.31966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.66093946D-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: 1.38253 -0.38253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011261 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 3.29633 -0.00000 -0.00000 -0.00001 -0.00001 3.29632 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53664 0.00001 0.00001 0.00003 0.00004 2.53668 R4 2.56069 -0.00001 -0.00001 -0.00002 -0.00003 2.56066 R5 1.85432 0.00000 -0.00001 0.00000 -0.00001 1.85432 R6 2.60827 -0.00001 0.00000 -0.00002 -0.00002 2.60825 R7 2.55638 -0.00001 0.00000 -0.00001 -0.00001 2.55638 R8 2.49280 0.00001 0.00001 0.00002 0.00003 2.49283 R9 2.56080 -0.00001 -0.00000 -0.00001 -0.00002 2.56079 R10 2.49353 0.00001 0.00000 0.00001 0.00001 2.49354 R11 2.53482 -0.00000 -0.00001 -0.00001 -0.00002 2.53480 R12 2.74580 0.00000 0.00000 0.00001 0.00001 2.74582 R13 2.45387 0.00000 -0.00000 0.00001 0.00001 2.45388 R14 2.60238 -0.00001 0.00000 -0.00001 -0.00001 2.60236 R15 2.18655 -0.00000 -0.00001 -0.00000 -0.00001 2.18654 R16 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R18 2.86510 -0.00000 -0.00000 -0.00001 -0.00002 2.86509 R19 2.05159 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94436 0.00001 0.00002 0.00004 0.00006 2.94442 R22 2.78054 0.00000 0.00000 0.00001 0.00001 2.78055 R23 2.80385 -0.00000 -0.00000 -0.00000 -0.00001 2.80384 R24 2.78483 -0.00000 0.00001 -0.00001 0.00000 2.78483 R25 2.97842 0.00000 -0.00003 0.00001 -0.00002 2.97840 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53887 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74248 -0.00001 -0.00000 -0.00002 -0.00003 2.74246 R29 2.53772 0.00000 -0.00000 0.00001 0.00001 2.53773 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50907 0.00001 -0.00000 0.00002 0.00002 2.50909 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79121 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78640 0.00000 0.00000 0.00001 0.00001 2.78641 R37 2.64346 0.00000 -0.00000 0.00000 0.00000 2.64346 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00001 2.64207 R39 2.61420 -0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64002 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R44 2.71055 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61603 0.00000 0.00000 0.00000 0.00001 2.61604 R46 2.04834 0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00001 -0.00001 1.55195 A2 1.87147 0.00001 0.00001 0.00002 0.00003 1.87151 A3 1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79478 0.00000 0.00000 0.00001 0.00001 1.79479 A5 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A6 2.09386 0.00000 0.00000 0.00002 0.00002 2.09387 A7 2.28287 -0.00001 -0.00000 -0.00002 -0.00003 2.28285 A8 1.95579 -0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 -0.00000 -0.00001 -0.00001 1.99986 A10 2.15777 -0.00000 -0.00000 0.00000 -0.00000 2.15777 A11 2.12555 0.00000 0.00001 0.00001 0.00001 2.12556 A12 1.92751 0.00000 -0.00000 -0.00000 -0.00000 1.92751 A13 2.21071 -0.00000 -0.00000 -0.00001 -0.00001 2.21070 A14 2.14494 0.00000 0.00000 0.00001 0.00002 2.14495 A15 1.93323 0.00000 0.00001 0.00000 0.00001 1.93324 A16 1.88727 -0.00000 0.00000 -0.00001 -0.00000 1.88727 A17 1.90071 -0.00000 -0.00001 0.00000 -0.00001 1.90071 A18 1.95765 -0.00000 -0.00000 -0.00001 -0.00001 1.95764 A19 1.87560 0.00000 -0.00000 0.00001 0.00001 1.87561 A20 1.90872 0.00000 -0.00000 -0.00000 -0.00000 1.90872 A21 1.96934 0.00000 0.00000 0.00002 0.00003 1.96936 A22 2.01226 -0.00000 -0.00002 -0.00002 -0.00003 2.01223 A23 2.00274 0.00000 -0.00001 0.00002 0.00002 2.00275 A24 2.12871 -0.00000 0.00002 -0.00001 0.00001 2.12872 A25 2.10604 -0.00000 0.00001 -0.00003 -0.00002 2.10602 A26 2.03771 0.00000 -0.00001 -0.00001 -0.00002 2.03768 A27 2.14942 -0.00000 -0.00002 -0.00000 -0.00002 2.14940 A28 1.94055 0.00000 0.00000 0.00000 0.00000 1.94055 A29 2.08329 0.00000 0.00002 0.00000 0.00002 2.08331 A30 2.10238 -0.00000 0.00001 0.00001 0.00002 2.10239 A31 2.10280 -0.00000 0.00001 -0.00002 -0.00001 2.10279 A32 2.08070 0.00000 -0.00001 0.00001 0.00000 2.08071 A33 2.09961 0.00000 -0.00000 0.00001 0.00001 2.09962 A34 2.11065 -0.00000 -0.00001 -0.00002 -0.00003 2.11062 A35 2.07348 -0.00000 0.00001 -0.00001 0.00000 2.07348 A36 2.08272 0.00001 -0.00000 0.00002 0.00002 2.08275 A37 2.01701 -0.00000 -0.00001 0.00001 -0.00000 2.01701 A38 2.06808 0.00000 0.00001 0.00001 0.00003 2.06811 A39 2.17867 -0.00000 -0.00001 -0.00001 -0.00002 2.17865 A40 2.15611 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-0.00001 0.00009 -0.00014 -0.00004 3.14208 D1 0.01158 -0.00000 -0.00001 -0.00000 -0.00002 0.01156 D2 3.12968 -0.00000 -0.00001 0.00002 0.00001 3.12969 D3 -0.01061 0.00000 0.00001 0.00001 0.00002 -0.01059 D4 3.13504 0.00000 0.00001 0.00001 0.00002 3.13506 D5 -0.80153 0.00000 0.00006 0.00010 0.00016 -0.80136 D6 1.75620 0.00000 0.00007 0.00009 0.00017 1.75637 D7 2.97771 0.00000 0.00005 0.00009 0.00014 2.97785 D8 -0.00872 0.00000 -0.00002 0.00006 0.00004 -0.00868 D9 3.13347 -0.00000 0.00002 -0.00005 -0.00002 3.13345 D10 0.00904 0.00000 -0.00003 0.00007 0.00004 0.00909 D11 -3.12441 -0.00000 0.00001 -0.00007 -0.00005 -3.12447 D12 0.00123 0.00000 -0.00007 0.00019 0.00012 0.00135 D13 3.12719 0.00000 -0.00008 0.00002 -0.00005 3.12714 D14 0.00475 -0.00000 0.00005 -0.00015 -0.00010 0.00465 D15 -3.13743 -0.00000 0.00001 -0.00005 -0.00004 -3.13747 D16 -0.00682 -0.00000 0.00006 -0.00017 -0.00011 -0.00693 D17 3.12700 -0.00000 0.00002 -0.00004 -0.00002 3.12698 D18 -3.13053 -0.00000 0.00007 0.00002 0.00009 -3.13044 D19 0.00330 0.00000 0.00004 0.00015 0.00018 0.00348 D20 -0.88740 0.00000 -0.00011 0.00007 -0.00004 -0.88744 D21 -3.03907 0.00000 -0.00012 0.00009 -0.00003 -3.03910 D22 1.17166 0.00000 -0.00011 0.00009 -0.00002 1.17164 D23 2.23470 -0.00000 -0.00012 -0.00013 -0.00026 2.23444 D24 0.08303 -0.00000 -0.00013 -0.00012 -0.00025 0.08278 D25 -1.98943 -0.00000 -0.00012 -0.00011 -0.00024 -1.98966 D26 -0.00915 0.00000 0.00001 -0.00000 0.00001 -0.00914 D27 -3.12871 -0.00000 0.00000 -0.00002 -0.00002 -3.12873 D28 0.00067 0.00000 0.00000 0.00001 0.00001 0.00068 D29 -3.13913 0.00000 -0.00000 0.00000 -0.00000 -3.13913 D30 1.14030 0.00000 -0.00002 -0.00008 -0.00010 1.14020 D31 -1.37333 -0.00000 -0.00002 -0.00007 -0.00009 -1.37342 D32 -2.68096 0.00000 -0.00001 -0.00004 -0.00005 -2.68102 D33 -3.03239 -0.00000 -0.00001 -0.00009 -0.00010 -3.03249 D34 0.73716 -0.00000 -0.00001 -0.00008 -0.00009 0.73706 D35 -0.57047 0.00000 -0.00001 -0.00005 -0.00006 -0.57053 D36 -0.93401 -0.00000 -0.00001 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3.06640 D55 -2.46763 0.00000 -0.00005 0.00002 -0.00003 -2.46766 D56 0.51696 0.00000 -0.00004 0.00003 -0.00001 0.51695 D57 1.25118 -0.00000 -0.00011 -0.00001 -0.00012 1.25106 D58 -2.04742 -0.00000 -0.00010 0.00001 -0.00009 -2.04752 D59 -0.19812 -0.00000 -0.00004 -0.00004 -0.00008 -0.19820 D60 -2.55584 -0.00000 -0.00004 -0.00001 -0.00005 -2.55589 D61 2.32005 -0.00000 0.00002 -0.00001 0.00001 2.32006 D62 -0.03766 0.00000 0.00002 0.00001 0.00003 -0.03763 D63 3.13710 0.00000 -0.00001 0.00002 0.00001 3.13711 D64 -0.20001 -0.00000 -0.00002 0.00001 -0.00001 -0.20002 D65 -0.01781 0.00000 0.00000 0.00002 0.00003 -0.01778 D66 2.92827 -0.00000 -0.00000 0.00001 0.00000 2.92827 D67 -2.83178 -0.00000 0.00001 -0.00005 -0.00004 -2.83182 D68 0.51002 -0.00000 0.00003 -0.00007 -0.00004 0.50997 D69 0.50114 -0.00000 0.00002 -0.00003 -0.00001 0.50113 D70 -2.44025 -0.00000 0.00004 -0.00005 -0.00002 -2.44026 D71 -0.27431 0.00000 -0.00004 0.00007 0.00003 -0.27428 D72 2.65272 0.00000 -0.00005 0.00009 0.00004 2.65276 D73 2.73284 -0.00000 0.00006 -0.00005 0.00001 2.73286 D74 -0.24562 -0.00000 0.00005 -0.00007 -0.00002 -0.24563 D75 -0.12190 -0.00000 0.00003 -0.00004 -0.00001 -0.12191 D76 2.99487 -0.00000 0.00003 -0.00002 0.00002 2.99489 D77 1.21139 0.00000 0.00004 -0.00001 0.00003 1.21142 D78 -1.95503 0.00000 0.00005 0.00001 0.00006 -1.95497 D79 -2.71484 -0.00000 0.00004 -0.00004 -0.00000 -2.71484 D80 0.40193 -0.00000 0.00005 -0.00002 0.00003 0.40196 D81 0.00807 -0.00000 -0.00001 -0.00001 -0.00002 0.00805 D82 -3.13548 -0.00000 -0.00001 -0.00001 -0.00001 -3.13549 D83 -3.13801 -0.00000 -0.00001 -0.00001 -0.00002 -3.13803 D84 0.00163 -0.00000 -0.00000 -0.00001 -0.00001 0.00162 D85 -3.09840 -0.00000 -0.00005 -0.00008 -0.00013 -3.09853 D86 0.04333 -0.00000 -0.00005 -0.00008 -0.00013 0.04319 D87 0.04524 -0.00000 -0.00006 -0.00008 -0.00014 0.04510 D88 -3.09623 -0.00000 -0.00006 -0.00009 -0.00014 -3.09637 D89 -3.13957 -0.00000 -0.00000 -0.00001 -0.00001 -3.13958 D90 0.00498 -0.00000 -0.00001 -0.00001 -0.00002 0.00496 D91 0.00189 -0.00000 -0.00000 -0.00000 -0.00001 0.00189 D92 -3.13674 -0.00000 -0.00001 -0.00001 -0.00002 -3.13675 D93 3.14013 0.00000 0.00000 0.00001 0.00001 3.14014 D94 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00094 D95 -0.00133 0.00000 0.00000 0.00000 0.00001 -0.00133 D96 3.14077 0.00000 0.00000 0.00000 0.00001 3.14077 D97 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D98 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14128 D99 3.13747 0.00000 0.00001 0.00001 0.00001 3.13748 D100 -0.00260 0.00000 0.00000 0.00001 0.00001 -0.00260 D101 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D102 -3.14070 0.00000 -0.00000 0.00001 0.00000 -3.14070 D103 3.14001 0.00000 0.00000 0.00000 0.00001 3.14002 D104 -0.00061 0.00000 -0.00000 0.00001 0.00000 -0.00061 D105 0.00062 -0.00000 0.00000 -0.00001 -0.00000 0.00062 D106 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D107 3.14125 -0.00000 0.00000 -0.00001 -0.00000 3.14125 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D110 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D111 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D112 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000590 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-5.580189D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674116 5.298332 7.287487 2 9 0 -1.137890 7.911583 3.752615 3 9 0 3.819306 9.713880 3.890523 4 8 0 3.131445 5.688338 4.876299 5 1 0 3.392312 5.428609 3.966703 6 7 0 5.362135 7.361209 0.982669 7 7 0 4.546084 5.968669 2.548316 8 7 0 5.012878 7.102992 3.124281 9 7 0 2.003026 7.549843 8.467956 10 7 0 -0.397367 9.351777 15.462353 11 6 0 4.775681 6.175419 1.265473 12 6 0 5.488897 7.918484 2.171588 13 6 0 4.923108 7.275948 4.564178 14 6 0 3.513633 7.002966 5.051556 15 6 0 2.372130 8.053285 4.904799 16 6 0 1.031697 7.535553 4.535144 17 6 0 0.076248 8.370926 4.094351 18 6 0 0.272903 9.803600 4.216349 19 6 0 1.550153 10.217551 4.190178 20 6 0 2.587520 9.407425 4.364795 21 6 0 3.010351 7.631865 6.282905 22 6 0 2.259022 6.940483 7.350215 23 6 0 1.041524 5.497538 8.870045 24 6 0 1.310526 6.747754 9.347462 25 6 0 0.937042 7.290323 10.666664 26 6 0 0.278451 6.507808 11.620989 27 6 0 -0.067024 7.033085 12.853248 28 6 0 0.244673 8.362044 13.155030 29 6 0 0.903608 9.152772 12.210431 30 6 0 1.244379 8.617783 10.979953 31 6 0 -0.110745 8.910325 14.431929 32 1 0 4.510411 5.444920 0.514861 33 1 0 5.903608 8.892087 2.386437 34 1 0 0.827918 6.478403 4.636199 35 1 0 -0.574645 10.421034 4.507075 36 1 0 3.610718 8.437690 6.691741 37 1 0 0.516134 4.688454 9.354394 38 1 0 0.032254 5.474317 11.405831 39 1 0 -0.576927 6.419339 13.586730 40 1 0 1.145002 10.183111 12.445058 41 1 0 1.754775 9.223373 10.241804 42 1 0 5.251987 8.282226 4.804762 43 1 0 5.583945 6.552876 5.049626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218408 0.000000 3 F 5.969779 5.276466 0.000000 4 O 2.844247 4.942945 4.201178 0.000000 5 H 3.741227 5.170467 4.307165 0.981262 0.000000 6 N 7.589971 7.087019 4.046108 4.789032 4.064431 7 N 5.581872 6.126403 4.044296 2.738484 1.906482 8 N 5.633508 6.235429 2.971275 2.934383 2.477794 9 N 2.563395 5.677205 5.379109 4.199825 5.166336 10 N 9.356810 11.821188 12.321473 11.744694 12.724106 11 C 6.830347 6.646086 4.508464 3.997352 3.125392 12 C 6.898562 6.812782 2.994280 4.224522 3.717200 13 C 4.677962 6.148038 2.759656 2.414122 2.472443 14 C 3.359908 4.914214 2.964876 1.380228 1.915783 15 C 3.708664 3.697005 2.425005 2.484018 2.968117 16 C 3.604615 2.336848 3.596027 2.817363 3.214785 17 C 4.710640 1.342353 3.981904 4.140284 4.435065 18 C 5.629629 2.405227 3.562469 5.053927 5.378994 19 C 5.814413 3.568547 2.343615 4.846134 5.135898 20 C 5.124557 4.060910 1.355044 3.793297 4.078865 21 C 2.870555 4.867085 3.273024 2.402187 3.219476 22 C 1.744337 5.042298 4.700605 2.906760 3.875341 23 C 1.715910 6.063460 7.091492 4.511561 5.438173 24 C 2.544901 6.217037 6.698512 4.942612 5.918323 25 C 3.991258 7.245369 7.752236 6.396099 7.374538 26 C 4.710621 8.117137 9.087170 7.368986 8.333601 27 C 6.084294 9.205435 10.130186 8.698866 9.670162 28 C 6.771832 9.514190 10.021805 9.166218 10.145839 29 C 6.299665 8.788795 8.833856 8.411603 9.382009 30 C 4.983747 7.642534 7.621791 7.028318 7.998132 31 C 8.202151 10.774983 11.278840 10.592595 11.572152 32 H 7.344012 6.962096 5.486049 4.580714 3.628446 33 H 7.404321 7.239511 2.698505 4.914093 4.560649 34 H 3.022903 2.588267 4.469088 2.447057 2.850686 35 H 6.247375 2.680261 4.492996 6.022445 6.399457 36 H 3.736430 5.609326 3.085287 3.329335 4.065477 37 H 2.446422 6.671153 8.125253 5.281379 6.152028 38 H 4.437053 8.116725 9.423137 7.230877 8.162886 39 H 6.782648 9.962494 11.144384 9.495156 10.453771 40 H 7.123312 9.269844 8.975085 9.024138 9.976883 41 H 4.913293 7.224810 6.696391 6.571175 7.513898 42 H 5.279081 6.486518 2.222170 3.351129 3.507686 43 H 4.676394 6.979354 3.801239 2.606189 2.690716 6 7 8 9 10 6 N 0.000000 7 N 2.248634 0.000000 8 N 2.185213 1.355109 0.000000 9 N 8.206625 6.633957 6.149288 0.000000 10 N 15.709725 14.235711 13.658543 7.611205 0.000000 11 C 1.352776 1.319525 2.090890 7.839159 15.440242 12 C 1.319148 2.198317 1.341359 7.206346 14.606397 13 C 3.609324 2.432042 1.453023 4.882763 12.303932 14 C 4.483429 2.898609 2.443794 3.775287 11.366509 15 C 4.980180 3.824227 3.323680 3.617427 10.991730 16 C 5.603852 4.330535 4.245874 4.051012 11.168921 17 C 6.216325 5.304762 5.188353 4.849234 11.420063 18 C 6.505554 5.979056 5.563565 5.113600 11.275017 19 C 5.742648 5.452001 4.777769 5.061733 11.471892 20 C 4.829520 4.354379 3.568144 4.541824 11.492103 21 C 5.804881 4.367133 3.777132 2.407463 9.941474 22 C 7.095912 5.406784 5.046648 1.298536 8.870034 23 C 9.184315 7.243491 7.166794 2.301765 7.770720 24 C 9.314592 7.569954 7.249937 1.377112 6.862195 25 C 10.647357 8.982178 8.575259 2.457232 5.387845 26 C 11.821420 10.040755 9.744901 3.741873 4.827107 27 C 13.057337 11.340431 10.975568 4.876775 3.506122 28 C 13.242223 11.693279 11.177519 5.071504 2.591433 29 C 12.212731 10.805675 10.180659 4.217135 3.508152 30 C 10.884878 9.434594 8.843515 2.833050 4.829698 31 C 14.602560 13.098078 12.545153 6.472087 1.157068 32 H 2.148591 2.100125 3.132211 8.600546 16.210408 33 H 2.146473 3.227298 2.130417 7.348539 14.522161 34 H 5.889546 4.294630 4.493317 4.148641 11.267795 35 H 7.551775 7.062730 6.643940 5.529620 11.008762 36 H 6.067930 4.913141 4.058848 2.554972 9.686275 37 H 10.035593 8.012625 8.053882 3.344274 7.738748 38 H 11.857921 9.953623 9.800167 4.101568 5.628022 39 H 13.965024 12.177640 11.881756 5.842606 3.485599 40 H 12.535298 11.281595 10.551042 4.846406 3.489138 41 H 10.110009 8.807626 8.109894 2.451300 5.648215 42 H 3.933039 3.307929 2.066829 4.950870 12.109639 43 H 4.152438 2.770380 2.082234 5.049940 12.330240 11 12 13 14 15 11 C 0.000000 12 C 2.089975 0.000000 13 C 3.480568 2.541152 0.000000 14 C 4.075785 3.610271 1.516139 0.000000 15 C 4.748487 4.147631 2.688450 1.558119 0.000000 16 C 5.153458 5.059611 3.900169 2.590432 1.483729 17 C 5.908255 5.761813 4.991169 3.821409 2.455361 18 C 6.492024 5.911116 5.304188 4.363880 2.818567 19 C 5.941107 4.987395 4.491072 3.864037 2.422886 20 C 4.983945 3.930024 3.168268 2.666599 1.473667 21 C 5.514730 4.809185 2.596024 1.471403 1.576102 22 C 6.628951 6.181161 3.869354 2.619502 2.689085 23 C 8.498999 8.396989 6.063822 4.791502 4.901584 24 C 8.812118 8.385854 6.017437 4.834628 4.750649 25 C 10.215701 9.658171 7.288982 6.184725 5.986708 26 C 11.294790 10.882551 8.483010 7.339553 7.202721 27 C 12.588245 12.072698 9.678279 8.584195 8.376641 28 C 12.910188 12.179270 9.842262 8.843048 8.525710 29 C 11.985395 11.105255 8.839912 7.917284 7.532442 30 C 10.621034 9.802664 7.516365 6.550041 6.204673 31 C 14.307775 13.515017 11.197472 10.235503 9.882580 32 H 1.080470 3.133799 4.463177 4.899252 5.536007 33 H 3.147867 1.079837 2.883720 4.047668 4.417813 34 H 5.199849 5.465607 4.172751 2.767806 2.221933 35 H 7.560371 6.963030 6.334044 5.356647 3.801040 36 H 5.993280 4.922287 2.756545 2.181300 2.207947 37 H 9.262044 9.314192 7.004479 5.732049 5.879261 38 H 11.216885 11.000915 8.600846 7.404970 7.374924 39 H 13.435895 13.013343 10.601443 9.482747 9.313572 40 H 12.418799 11.381658 9.210535 8.389733 7.930795 41 H 9.949393 8.987479 6.787212 5.912907 5.498532 42 H 4.146332 2.668715 1.085650 2.172392 2.890674 43 H 3.887876 3.187008 1.093251 2.118673 3.547951 16 17 18 19 20 16 C 0.000000 17 C 1.343514 0.000000 18 C 2.412765 1.451245 0.000000 19 C 2.753345 2.364657 1.342910 0.000000 20 C 2.439982 2.730194 2.352965 1.327752 0.000000 21 C 2.641783 3.734292 4.059643 3.632830 2.647743 22 C 3.128108 4.172687 4.686493 4.607331 3.886701 23 C 4.790091 5.656445 6.386692 6.666212 6.162353 24 C 4.884340 5.635007 6.061615 6.220490 5.790642 25 C 6.137152 6.715948 6.954437 7.133683 6.849799 26 C 7.199503 7.756440 8.104996 8.402164 8.148124 27 C 8.405386 8.861637 9.076746 9.370425 9.205320 28 C 8.695110 9.062249 9.054220 9.247473 9.156964 29 C 7.844861 8.195521 8.045292 8.116418 8.028351 30 C 6.538503 6.988345 6.935147 6.982392 6.796166 31 C 10.056914 10.353329 10.261735 10.457575 10.434315 32 H 5.712694 6.405940 7.117273 6.711862 5.849867 33 H 5.494783 6.094809 5.990347 4.895192 3.895627 34 H 1.081343 2.107190 3.397241 3.834290 3.427686 35 H 3.302593 2.190193 1.088156 2.157915 3.323693 36 H 3.480821 4.386727 4.374275 3.697520 2.720662 37 H 5.621116 6.436004 7.254198 7.636048 7.173244 38 H 7.242508 7.864478 8.395788 8.767436 8.460196 39 H 9.260929 9.712908 9.998973 10.355967 10.197375 40 H 8.342011 8.611652 8.283492 8.264888 8.244586 41 H 5.994794 6.429253 6.232071 6.136158 5.938567 42 H 4.294306 5.225019 5.239473 4.222176 2.925581 43 H 4.685436 5.878144 6.282413 5.517243 4.194759 21 22 23 24 25 21 C 0.000000 22 C 1.477043 0.000000 23 C 3.889078 2.423690 0.000000 24 C 3.614218 2.219411 1.365038 0.000000 25 C 4.861337 3.587318 2.540243 1.474505 0.000000 26 C 6.100977 4.727513 3.028303 2.508321 1.398860 27 C 7.279985 5.975151 4.410520 3.777511 2.419808 28 C 7.443671 6.306688 5.215502 4.270779 2.796414 29 C 6.472024 5.509362 4.953578 3.761155 2.419308 30 C 5.113995 4.125267 3.772107 2.483226 1.398126 31 C 8.819427 7.723130 6.626416 5.705132 4.230778 32 H 6.348483 7.350342 9.046825 9.484276 10.919413 33 H 5.014136 6.459943 8.786353 8.611065 9.787470 34 H 2.967343 3.102815 4.351227 4.743570 6.085854 35 H 4.877010 5.312941 6.774092 6.362091 7.072983 36 H 1.084870 2.121862 4.471047 3.898669 4.925952 37 H 4.931413 3.482245 1.079465 2.207220 2.944306 38 H 6.306223 4.853468 2.729354 2.737243 2.159372 39 H 8.227067 6.870830 5.071115 4.652066 3.402573 40 H 6.925353 6.141099 5.894575 4.628626 3.402081 41 H 4.447724 3.718486 4.033894 2.669438 2.141466 42 H 2.762753 4.151800 6.481436 6.206919 7.346054 43 H 3.050997 4.061781 6.028510 6.063949 7.327254 26 27 28 29 30 26 C 0.000000 27 C 1.383376 0.000000 28 C 2.406785 1.397984 0.000000 29 C 2.781025 2.418349 1.397038 0.000000 30 C 2.407476 2.782136 2.407442 1.384346 0.000000 31 C 3.718191 2.453197 1.434365 2.454128 3.719957 32 H 11.932531 13.255601 13.655769 12.788415 11.412807 33 H 11.072675 12.192557 12.176498 11.026278 9.779170 34 H 7.006430 8.284231 8.744070 8.032868 6.707726 35 H 8.163877 9.021889 8.927366 7.945780 6.961229 36 H 6.255072 7.311830 7.287667 6.188354 4.901097 37 H 2.916160 4.251981 5.292805 5.313870 4.314210 38 H 1.083978 2.129466 3.382866 3.864928 3.395879 39 H 2.145608 1.083827 2.153019 3.399682 3.865954 40 H 3.864952 3.399748 2.151961 1.083937 2.146313 41 H 3.384668 3.864706 3.392519 2.145918 1.082639 42 H 8.622387 9.727813 9.736865 8.631928 7.369294 43 H 8.445893 9.646790 9.873120 8.941037 7.633115 31 32 33 34 35 31 C 0.000000 32 H 15.068142 0.000000 33 H 13.463530 4.162542 0.000000 34 H 10.136649 5.622657 6.053918 0.000000 35 H 10.049884 8.158264 6.985881 4.186669 0.000000 36 H 8.601347 6.922425 4.898925 3.975932 5.120907 37 H 6.633139 9.729534 9.759500 5.055936 7.586091 38 H 4.580815 11.775737 11.291741 6.889789 8.510651 39 H 2.671460 14.060734 13.174155 9.060302 9.922384 40 H 2.672927 13.270495 11.202095 8.648912 8.125600 41 H 4.597315 10.792760 8.889846 6.310050 6.304578 42 H 11.037922 5.196488 2.577758 4.780646 6.213916 43 H 11.225625 4.790003 3.559027 4.774543 7.292821 36 37 38 39 40 36 H 0.000000 37 H 5.542828 0.000000 38 H 6.618884 2.249469 0.000000 39 H 8.315706 4.701426 2.453668 0.000000 40 H 6.498223 6.335529 4.948832 4.293533 0.000000 41 H 4.082250 4.784059 4.286894 4.948532 2.479364 42 H 2.505718 7.486164 8.871531 10.703716 8.880023 43 H 3.184759 6.905781 8.507990 10.528832 9.358164 41 42 43 41 H 0.000000 42 H 6.532815 0.000000 43 H 6.982322 1.777865 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183656 0.0636795 0.0615103 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2474215112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000037 -0.000038 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3212 3149. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2269 210. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000002214 -0.000002182 2 9 -0.000000819 0.000001501 0.000000044 3 9 0.000000558 0.000000441 -0.000001160 4 8 -0.000002815 0.000008401 0.000007993 5 1 0.000003958 -0.000004373 -0.000006455 6 7 0.000001335 -0.000002711 0.000002576 7 7 0.000002793 -0.000006826 0.000006658 8 7 0.000000219 -0.000005553 -0.000002438 9 7 -0.000000924 0.000000622 0.000002328 10 7 -0.000003882 0.000002615 0.000005873 11 6 -0.000001453 0.000011866 -0.000001094 12 6 -0.000000216 0.000001751 -0.000003777 13 6 -0.000003678 0.000002575 0.000001109 14 6 -0.000001236 -0.000014230 -0.000001814 15 6 -0.000000708 0.000012069 -0.000003886 16 6 0.000001153 -0.000004970 0.000000173 17 6 0.000002647 0.000005889 0.000002052 18 6 -0.000002404 -0.000004852 -0.000002427 19 6 0.000001641 0.000007462 0.000003433 20 6 -0.000000191 -0.000007282 0.000001885 21 6 0.000001354 0.000000019 0.000001218 22 6 -0.000000485 -0.000004303 -0.000000277 23 6 -0.000001140 -0.000001485 0.000001949 24 6 0.000000823 0.000002470 -0.000002495 25 6 -0.000000181 -0.000000421 -0.000000468 26 6 -0.000001836 0.000000044 0.000001849 27 6 0.000000155 -0.000000315 -0.000002207 28 6 -0.000001485 0.000000653 -0.000001184 29 6 -0.000000905 -0.000002407 0.000000038 30 6 0.000001535 0.000001604 0.000000434 31 6 0.000005596 -0.000001919 -0.000004640 32 1 -0.000000277 -0.000000353 0.000001170 33 1 0.000001899 -0.000001632 -0.000001066 34 1 -0.000000456 0.000001618 -0.000000328 35 1 0.000000557 0.000001097 -0.000001490 36 1 -0.000000260 -0.000000396 0.000000265 37 1 -0.000000167 0.000000320 -0.000000907 38 1 -0.000001053 0.000000795 -0.000000599 39 1 -0.000000911 0.000000303 0.000000060 40 1 0.000000430 0.000000323 0.000000204 41 1 -0.000000113 -0.000000451 0.000000285 42 1 0.000001183 -0.000001086 -0.000000523 43 1 -0.000000197 -0.000001085 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014230 RMS 0.000003276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008191 RMS 0.000001551 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= -6.54D-09 DEPred=-5.58D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.97D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00223 0.00486 0.00959 0.01087 0.01151 Eigenvalues --- 0.01455 0.01531 0.01573 0.01756 0.01803 Eigenvalues --- 0.01852 0.01882 0.01982 0.02095 0.02116 Eigenvalues --- 0.02119 0.02172 0.02178 0.02208 0.02209 Eigenvalues --- 0.02229 0.02235 0.02240 0.02339 0.02399 Eigenvalues --- 0.02447 0.02468 0.02525 0.02547 0.02563 Eigenvalues --- 0.02613 0.02784 0.03020 0.04500 0.04826 Eigenvalues --- 0.05372 0.05683 0.05869 0.06533 0.06638 Eigenvalues --- 0.08339 0.08993 0.09248 0.11353 0.12517 Eigenvalues --- 0.13262 0.15698 0.15832 0.15990 0.15995 Eigenvalues --- 0.16000 0.16002 0.16008 0.16031 0.16074 Eigenvalues --- 0.16710 0.17507 0.17844 0.20351 0.21156 Eigenvalues --- 0.22042 0.22464 0.22911 0.22965 0.23324 Eigenvalues --- 0.23773 0.23943 0.24154 0.24624 0.24965 Eigenvalues --- 0.24995 0.25048 0.25363 0.25873 0.26076 Eigenvalues --- 0.27133 0.29893 0.30424 0.31361 0.32139 Eigenvalues --- 0.33062 0.33326 0.34357 0.34672 0.34982 Eigenvalues --- 0.35025 0.35327 0.35363 0.35387 0.35437 Eigenvalues --- 0.35454 0.35477 0.35560 0.35660 0.35804 Eigenvalues --- 0.35932 0.35972 0.36063 0.36583 0.40423 Eigenvalues --- 0.42195 0.42728 0.45995 0.46032 0.46695 Eigenvalues --- 0.46991 0.47280 0.48219 0.48845 0.50066 Eigenvalues --- 0.50373 0.51729 0.52169 0.53114 0.53583 Eigenvalues --- 0.54730 0.56321 0.57141 0.58705 0.61454 Eigenvalues --- 0.64776 0.69350 1.36510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.09107751D-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: 1.60793 -0.60793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010282 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 3.29632 -0.00000 -0.00001 -0.00001 -0.00001 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53668 0.00000 0.00002 -0.00000 0.00002 2.53670 R4 2.56066 0.00000 -0.00002 0.00000 -0.00001 2.56065 R5 1.85432 0.00001 -0.00000 0.00001 0.00001 1.85432 R6 2.60825 -0.00000 -0.00001 -0.00001 -0.00002 2.60823 R7 2.55638 -0.00000 -0.00000 -0.00000 -0.00001 2.55637 R8 2.49283 -0.00000 0.00002 -0.00001 0.00001 2.49284 R9 2.56079 -0.00000 -0.00001 -0.00000 -0.00001 2.56077 R10 2.49354 0.00000 0.00001 0.00000 0.00001 2.49355 R11 2.53480 0.00000 -0.00001 0.00001 -0.00000 2.53480 R12 2.74582 -0.00000 0.00001 -0.00001 0.00000 2.74582 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00001 0.00000 -0.00001 2.60236 R15 2.18654 0.00001 -0.00001 0.00000 -0.00000 2.18654 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R18 2.86509 0.00000 -0.00001 0.00000 -0.00001 2.86508 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94442 0.00001 0.00004 0.00002 0.00006 2.94448 R22 2.78055 -0.00000 0.00001 -0.00001 -0.00001 2.78054 R23 2.80384 0.00000 -0.00001 -0.00000 -0.00001 2.80384 R24 2.78483 -0.00000 0.00000 -0.00001 -0.00001 2.78482 R25 2.97840 0.00000 -0.00001 0.00001 -0.00000 2.97840 R26 2.53887 0.00000 -0.00000 0.00000 0.00000 2.53887 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74246 -0.00000 -0.00002 -0.00001 -0.00002 2.74243 R29 2.53773 0.00000 0.00001 0.00001 0.00001 2.53774 R30 2.05632 -0.00000 -0.00000 0.00000 -0.00000 2.05632 R31 2.50909 0.00000 0.00001 0.00001 0.00001 2.50910 R32 2.79121 -0.00000 0.00000 -0.00000 -0.00000 2.79121 R33 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R37 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R38 2.64207 0.00000 -0.00000 0.00000 -0.00000 2.64207 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64002 -0.00000 -0.00000 -0.00000 -0.00000 2.64002 R44 2.71056 0.00000 0.00000 -0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55195 -0.00000 -0.00000 0.00000 0.00000 1.55195 A2 1.87151 0.00000 0.00002 -0.00000 0.00001 1.87152 A3 1.79625 -0.00000 -0.00000 0.00000 -0.00000 1.79625 A4 1.79479 -0.00001 0.00001 -0.00002 -0.00001 1.79478 A5 1.90633 0.00000 0.00000 0.00001 0.00001 1.90634 A6 2.09387 -0.00000 0.00001 -0.00001 0.00000 2.09388 A7 2.28285 -0.00000 -0.00002 -0.00000 -0.00002 2.28283 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99986 0.00000 -0.00001 0.00001 0.00001 1.99986 A10 2.15777 -0.00000 -0.00000 0.00000 -0.00000 2.15777 A11 2.12556 -0.00000 0.00001 -0.00001 -0.00001 2.12555 A12 1.92751 -0.00000 -0.00000 -0.00001 -0.00001 1.92750 A13 2.21070 -0.00000 -0.00001 -0.00000 -0.00001 2.21069 A14 2.14495 0.00000 0.00001 0.00001 0.00002 2.14497 A15 1.93324 0.00000 0.00001 -0.00000 0.00000 1.93324 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90071 -0.00000 -0.00000 -0.00000 -0.00001 1.90070 A18 1.95764 0.00000 -0.00001 0.00001 0.00000 1.95765 A19 1.87561 -0.00000 0.00001 -0.00000 0.00001 1.87562 A20 1.90872 0.00000 -0.00000 0.00000 -0.00000 1.90872 A21 1.96936 0.00000 0.00002 0.00000 0.00002 1.96938 A22 2.01223 0.00000 -0.00002 0.00003 0.00001 2.01223 A23 2.00275 0.00000 0.00001 -0.00002 -0.00001 2.00275 A24 2.12872 -0.00000 0.00000 -0.00000 0.00000 2.12872 A25 2.10602 -0.00000 -0.00001 -0.00001 -0.00002 2.10600 A26 2.03768 -0.00000 -0.00001 -0.00000 -0.00002 2.03767 A27 2.14940 0.00000 -0.00001 0.00002 0.00000 2.14940 A28 1.94055 -0.00000 0.00000 0.00000 0.00001 1.94056 A29 2.08331 -0.00000 0.00002 -0.00001 0.00001 2.08332 A30 2.10239 0.00000 0.00001 -0.00000 0.00001 2.10240 A31 2.10279 -0.00000 -0.00000 -0.00001 -0.00001 2.10278 A32 2.08071 0.00000 0.00000 0.00001 0.00001 2.08072 A33 2.09962 0.00000 0.00000 -0.00000 0.00000 2.09962 A34 2.11062 -0.00000 -0.00002 0.00000 -0.00002 2.11061 A35 2.07348 -0.00000 0.00000 -0.00001 -0.00001 2.07347 A36 2.08275 0.00000 0.00001 0.00001 0.00002 2.08277 A37 2.01701 0.00000 -0.00000 0.00001 0.00001 2.01702 A38 2.06811 -0.00000 0.00002 -0.00001 0.00001 2.06812 A39 2.17865 0.00000 -0.00001 0.00000 -0.00001 2.17863 A40 2.15610 -0.00000 -0.00000 -0.00001 -0.00002 2.15608 A41 2.05888 0.00000 0.00001 -0.00000 0.00000 2.05888 A42 2.12493 -0.00000 -0.00001 -0.00001 -0.00002 2.12491 A43 2.08824 0.00000 0.00000 0.00001 0.00002 2.08825 A44 2.18784 -0.00000 0.00001 -0.00002 -0.00001 2.18784 A45 2.03037 0.00000 -0.00001 0.00000 -0.00001 2.03036 A46 2.15436 0.00000 -0.00000 0.00001 0.00000 2.15436 A47 1.93371 -0.00000 -0.00001 -0.00000 -0.00001 1.93370 A48 1.93571 0.00000 -0.00000 0.00000 0.00000 1.93572 A49 1.98955 0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 -0.00000 0.00001 -0.00001 -0.00000 2.19598 A51 2.09742 -0.00000 -0.00001 0.00001 -0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00001 -0.00000 1.93504 A53 2.10162 -0.00000 -0.00002 0.00000 -0.00002 2.10160 A54 2.24652 0.00000 0.00002 0.00000 0.00002 2.24654 A55 1.99235 0.00000 -0.00000 0.00000 0.00000 1.99235 A56 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A57 2.21431 -0.00000 0.00000 -0.00000 -0.00000 2.21431 A58 2.12207 0.00000 -0.00000 0.00000 -0.00000 2.12207 A59 2.08767 -0.00000 0.00000 -0.00000 0.00000 2.08767 A60 2.07344 -0.00000 0.00000 -0.00000 0.00000 2.07344 A61 2.10931 0.00000 -0.00000 0.00000 -0.00000 2.10931 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.07385 0.00000 -0.00000 0.00000 0.00000 2.07386 A64 2.09159 0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A67 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A68 2.09474 0.00000 0.00000 -0.00000 0.00000 2.09474 A69 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A70 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 0.00000 2.07367 A75 2.10122 0.00000 -0.00000 0.00000 -0.00000 2.10122 A76 3.14090 -0.00000 0.00001 -0.00002 -0.00001 3.14089 A77 3.14208 -0.00000 -0.00003 -0.00001 -0.00003 3.14205 D1 0.01156 -0.00000 -0.00001 0.00003 0.00002 0.01158 D2 3.12969 -0.00000 0.00001 -0.00000 0.00001 3.12970 D3 -0.01059 0.00000 0.00001 -0.00002 -0.00001 -0.01060 D4 3.13506 0.00000 0.00001 -0.00000 0.00001 3.13507 D5 -0.80136 0.00000 0.00010 0.00002 0.00012 -0.80124 D6 1.75637 0.00000 0.00010 0.00006 0.00017 1.75653 D7 2.97785 0.00000 0.00008 0.00007 0.00015 2.97800 D8 -0.00868 -0.00000 0.00002 -0.00009 -0.00007 -0.00875 D9 3.13345 0.00000 -0.00001 0.00002 0.00001 3.13345 D10 0.00909 0.00000 0.00003 0.00002 0.00005 0.00914 D11 -3.12447 0.00000 -0.00003 0.00003 -0.00000 -3.12447 D12 0.00135 -0.00000 0.00007 -0.00011 -0.00003 0.00132 D13 3.12714 -0.00000 -0.00003 -0.00010 -0.00014 3.12700 D14 0.00465 0.00000 -0.00006 0.00013 0.00006 0.00471 D15 -3.13747 0.00000 -0.00002 0.00001 -0.00001 -3.13748 D16 -0.00693 0.00000 -0.00007 0.00005 -0.00001 -0.00694 D17 3.12698 0.00000 -0.00001 0.00005 0.00004 3.12702 D18 -3.13044 0.00000 0.00006 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0.00004 -0.00002 -0.93413 D37 2.83545 -0.00000 -0.00006 -0.00001 -0.00007 2.83538 D38 1.52785 0.00000 -0.00004 -0.00001 -0.00004 1.52781 D39 -0.04785 -0.00000 -0.00001 -0.00002 -0.00003 -0.04788 D40 -2.56728 -0.00000 0.00004 -0.00005 -0.00002 -2.56729 D41 2.45167 0.00000 -0.00000 0.00003 0.00002 2.45170 D42 -0.06776 0.00000 0.00004 -0.00000 0.00004 -0.06772 D43 0.09721 0.00000 0.00004 -0.00002 0.00002 0.09722 D44 2.66407 -0.00000 0.00003 -0.00004 -0.00001 2.66406 D45 -2.35271 0.00000 0.00001 0.00002 0.00003 -2.35269 D46 0.21415 -0.00000 0.00000 0.00000 0.00000 0.21416 D47 -2.87674 -0.00000 0.00006 -0.00002 0.00004 -2.87670 D48 0.27801 -0.00000 0.00005 -0.00002 0.00003 0.27804 D49 -0.28586 0.00000 0.00001 0.00001 0.00002 -0.28584 D50 2.86889 0.00000 0.00000 0.00002 0.00002 2.86891 D51 2.28570 0.00000 0.00006 -0.00000 0.00006 2.28576 D52 -0.84274 0.00000 0.00005 -0.00000 0.00005 -0.84269 D53 0.08179 0.00000 -0.00007 0.00002 -0.00005 0.08174 D54 3.06640 0.00000 -0.00005 0.00002 -0.00003 3.06637 D55 -2.46766 0.00000 -0.00002 -0.00001 -0.00003 -2.46769 D56 0.51695 0.00000 -0.00000 -0.00000 -0.00001 0.51694 D57 1.25106 0.00000 -0.00007 0.00001 -0.00006 1.25100 D58 -2.04752 -0.00000 -0.00006 0.00002 -0.00004 -2.04756 D59 -0.19820 -0.00000 -0.00005 0.00002 -0.00003 -0.19823 D60 -2.55589 -0.00000 -0.00003 0.00000 -0.00003 -2.55592 D61 2.32006 -0.00000 0.00001 -0.00000 0.00000 2.32006 D62 -0.03763 -0.00000 0.00002 -0.00001 0.00001 -0.03762 D63 3.13711 -0.00000 0.00001 -0.00001 -0.00000 3.13710 D64 -0.20002 -0.00000 -0.00001 0.00001 0.00000 -0.20002 D65 -0.01778 -0.00000 0.00002 -0.00001 0.00000 -0.01778 D66 2.92827 -0.00000 0.00000 0.00001 0.00001 2.92828 D67 -2.83182 -0.00000 -0.00002 -0.00002 -0.00004 -2.83186 D68 0.50997 -0.00000 -0.00003 -0.00003 -0.00006 0.50991 D69 0.50113 -0.00000 -0.00001 -0.00004 -0.00005 0.50108 D70 -2.44026 -0.00000 -0.00001 -0.00006 -0.00007 -2.44033 D71 -0.27428 0.00000 0.00002 0.00005 0.00007 -0.27421 D72 2.65276 0.00000 0.00002 0.00007 0.00009 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-0.00001 -0.00002 0.00495 D91 0.00189 -0.00000 -0.00000 -0.00001 -0.00001 0.00188 D92 -3.13675 -0.00000 -0.00001 -0.00001 -0.00002 -3.13677 D93 3.14014 0.00000 0.00000 0.00000 0.00001 3.14015 D94 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00093 D95 -0.00133 0.00000 0.00000 0.00000 0.00001 -0.00132 D96 3.14077 0.00000 0.00000 0.00001 0.00001 3.14078 D97 -0.00120 0.00000 0.00000 0.00000 0.00001 -0.00119 D98 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D99 3.13748 0.00000 0.00001 0.00001 0.00002 3.13750 D100 -0.00260 0.00000 0.00001 0.00001 0.00001 -0.00259 D101 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D102 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D103 3.14002 0.00000 0.00000 0.00000 0.00001 3.14003 D104 -0.00061 0.00000 0.00000 0.00000 0.00001 -0.00060 D105 0.00062 -0.00000 -0.00000 -0.00000 -0.00001 0.00061 D106 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D107 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D109 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D110 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D111 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D112 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000547 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-2.457327D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674140 5.298340 7.287480 2 9 0 -1.137905 7.911519 3.752526 3 9 0 3.819243 9.713940 3.890559 4 8 0 3.131445 5.688358 4.876319 5 1 0 3.392437 5.428557 3.966777 6 7 0 5.362087 7.361206 0.982709 7 7 0 4.546201 5.968610 2.548397 8 7 0 5.012931 7.102969 3.124329 9 7 0 2.003023 7.549855 8.467947 10 7 0 -0.397308 9.351741 15.462379 11 6 0 4.775692 6.175397 1.265537 12 6 0 5.488846 7.918502 2.171623 13 6 0 4.923097 7.275988 4.564216 14 6 0 3.513616 7.002982 5.051550 15 6 0 2.372081 8.053314 4.904789 16 6 0 1.031668 7.535548 4.535120 17 6 0 0.076224 8.370903 4.094282 18 6 0 0.272835 9.803576 4.216226 19 6 0 1.550079 10.217571 4.190127 20 6 0 2.587454 9.407451 4.364782 21 6 0 3.010318 7.631890 6.282885 22 6 0 2.259010 6.940496 7.350202 23 6 0 1.041544 5.497540 8.870040 24 6 0 1.310537 6.747760 9.347455 25 6 0 0.937060 7.290324 10.666662 26 6 0 0.278333 6.507849 11.620929 27 6 0 -0.067122 7.033116 12.853197 28 6 0 0.244723 8.362024 13.155046 29 6 0 0.903785 9.152713 12.210504 30 6 0 1.244540 8.617734 10.980015 31 6 0 -0.110674 8.910297 14.431956 32 1 0 4.510446 5.444874 0.514940 33 1 0 5.903521 8.892126 2.386442 34 1 0 0.827899 6.478400 4.636194 35 1 0 -0.574749 10.421011 4.506846 36 1 0 3.610680 8.437724 6.691713 37 1 0 0.516182 4.688434 9.354382 38 1 0 0.032008 5.474402 11.405713 39 1 0 -0.577130 6.419404 13.586634 40 1 0 1.145291 10.183014 12.445181 41 1 0 1.755032 9.223296 10.241910 42 1 0 5.251937 8.282285 4.804765 43 1 0 5.583943 6.552957 5.049715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218448 0.000000 3 F 5.969763 5.276466 0.000000 4 O 2.844213 4.942945 4.201203 0.000000 5 H 3.741200 5.170590 4.307259 0.981265 0.000000 6 N 7.589895 7.086933 4.046149 4.788986 4.064395 7 N 5.581837 6.126490 4.044424 2.738484 1.906470 8 N 5.633474 6.235476 2.971392 2.934379 2.477775 9 N 2.563394 5.677273 5.379071 4.199798 5.166325 10 N 9.356812 11.821310 12.321425 11.744664 12.724088 11 C 6.830275 6.646041 4.508528 3.997312 3.125357 12 C 6.898494 6.812718 2.994314 4.224484 3.717167 13 C 4.677926 6.148048 2.759696 2.414124 2.472419 14 C 3.359890 4.914219 2.964895 1.380217 1.915785 15 C 3.708668 3.697001 2.424999 2.484041 2.968222 16 C 3.604630 2.336848 3.596029 2.817373 3.214911 17 C 4.710679 1.342364 3.981889 4.140291 4.435192 18 C 5.629690 2.405221 3.562457 5.053949 5.379120 19 C 5.814449 3.568561 2.343606 4.846169 5.136032 20 C 5.124558 4.060907 1.355038 3.793316 4.078970 21 C 2.870547 4.867101 3.272998 2.402169 3.219479 22 C 1.744329 5.042340 4.700579 2.906731 3.875330 23 C 1.715912 6.063517 7.091465 4.511530 5.438147 24 C 2.544901 6.217108 6.698473 4.942579 5.918302 25 C 3.991260 7.245457 7.752191 6.396068 7.374518 26 C 4.710623 8.117129 9.087116 7.368960 8.333580 27 C 6.084295 9.205453 10.130130 8.698838 9.670141 28 C 6.771833 9.514306 10.021756 9.166187 10.145819 29 C 6.299667 8.788996 8.833819 8.411569 9.381992 30 C 4.983748 7.642734 7.621755 7.028282 7.998114 31 C 8.202154 10.775110 11.278792 10.592564 11.572134 32 H 7.343937 6.962052 5.486118 4.580672 3.628414 33 H 7.404265 7.239437 2.698511 4.914064 4.560625 34 H 3.022910 2.588259 4.469097 2.447069 2.850815 35 H 6.247494 2.680242 4.492985 6.022490 6.399596 36 H 3.736423 5.609347 3.085238 3.329314 4.065463 37 H 2.446413 6.671212 8.125225 5.281334 6.151985 38 H 4.437052 8.116619 9.423077 7.230855 8.162865 39 H 6.782650 9.962457 11.144323 9.495132 10.453751 40 H 7.123314 9.270109 8.975055 9.024101 9.976867 41 H 4.913296 7.225091 6.696369 6.571139 7.513883 42 H 5.279056 6.486505 2.222166 3.351129 3.507667 43 H 4.676347 6.979372 3.801266 2.606213 2.690675 6 7 8 9 10 6 N 0.000000 7 N 2.248638 0.000000 8 N 2.185208 1.355103 0.000000 9 N 8.206564 6.633940 6.149269 0.000000 10 N 15.709669 14.235687 13.658518 7.611206 0.000000 11 C 1.352772 1.319530 2.090881 7.839104 15.440188 12 C 1.319153 2.198321 1.341357 7.206286 14.606340 13 C 3.609317 2.432039 1.453024 4.882721 12.303878 14 C 4.483373 2.898608 2.443792 3.775279 11.366501 15 C 4.980147 3.824313 3.323744 3.617426 10.991730 16 C 5.603797 4.330624 4.245928 4.051032 11.168953 17 C 6.216247 5.304853 5.188404 4.849291 11.420153 18 C 6.505482 5.979154 5.563634 5.113701 11.275158 19 C 5.742626 5.452127 4.777867 5.061780 11.471951 20 C 4.829506 4.354489 3.568235 4.541826 11.492109 21 C 5.804822 4.367131 3.777127 2.407462 9.941474 22 C 7.095847 5.406767 5.046630 1.298539 8.870036 23 C 9.184244 7.243458 7.166764 2.301764 7.770720 24 C 9.314524 7.569926 7.249909 1.377108 6.862197 25 C 10.647293 8.982152 8.575232 2.457230 5.387845 26 C 11.821357 10.040732 9.744885 3.741874 4.827106 27 C 13.057275 11.340406 10.975549 4.876775 3.506120 28 C 13.242162 11.693252 11.177491 5.071502 2.591433 29 C 12.212671 10.805647 10.180623 4.217133 3.508154 30 C 10.884815 9.434564 8.843477 2.833045 4.829702 31 C 14.602501 13.098052 12.545125 6.472087 1.157067 32 H 2.148587 2.100125 3.132201 8.600491 16.210354 33 H 2.146471 3.227304 2.130425 7.348488 14.522114 34 H 5.889495 4.294711 4.493362 4.148646 11.267808 35 H 7.551687 7.062827 6.644014 5.529807 11.009020 36 H 6.067871 4.913124 4.058831 2.554972 9.686277 37 H 10.035508 8.012573 8.053836 3.344277 7.738767 38 H 11.857857 9.953603 9.800160 4.101569 5.628020 39 H 13.964964 12.177619 11.881745 5.842607 3.485593 40 H 12.535240 11.281565 10.550999 4.846402 3.489142 41 H 10.109947 8.807596 8.109849 2.451295 5.648217 42 H 3.933019 3.307923 2.066827 4.950838 12.109601 43 H 4.152473 2.770372 2.082229 5.049862 12.330131 11 12 13 14 15 11 C 0.000000 12 C 2.089975 0.000000 13 C 3.480562 2.541141 0.000000 14 C 4.075737 3.610220 1.516135 0.000000 15 C 4.748481 4.147601 2.688477 1.558151 0.000000 16 C 5.153436 5.059565 3.900184 2.590442 1.483726 17 C 5.908219 5.761750 4.991178 3.821418 2.455350 18 C 6.491993 5.911064 5.304219 4.363915 2.818576 19 C 5.941126 4.987380 4.491114 3.864079 2.422899 20 C 4.983962 3.930012 3.168302 2.666626 1.473662 21 C 5.514680 4.809129 2.596000 1.471400 1.576101 22 C 6.628892 6.181101 3.869319 2.619492 2.689087 23 C 8.498930 8.396924 6.063782 4.791488 4.901584 24 C 8.812054 8.385789 6.017391 4.834614 4.750645 25 C 10.215641 9.658108 7.288934 6.184714 5.986704 26 C 11.294729 10.882498 8.482987 7.339547 7.202692 27 C 12.588185 12.072643 9.678248 8.584188 8.376616 28 C 12.910130 12.179209 9.842207 8.843037 8.525708 29 C 11.985340 11.105188 8.839836 7.917271 7.532466 30 C 10.620976 9.802593 7.516286 6.550025 6.204699 31 C 14.307720 13.514956 11.197416 10.235494 9.882581 32 H 1.080470 3.133799 4.463171 4.899204 5.536003 33 H 3.147863 1.079836 2.883718 4.047630 4.417776 34 H 5.199827 5.465567 4.172766 2.767811 2.221934 35 H 7.560327 6.962973 6.334096 5.356710 3.801073 36 H 5.993227 4.922227 2.756504 2.181293 2.207940 37 H 9.261960 9.314116 7.004429 5.732025 5.879256 38 H 11.216822 11.000869 8.600846 7.404967 7.374872 39 H 13.435836 13.013295 10.601428 9.482744 9.313536 40 H 12.418746 11.381585 9.210442 8.389717 7.930836 41 H 9.949339 8.987402 6.787110 5.912888 5.498588 42 H 4.146314 2.668689 1.085649 2.172390 2.890675 43 H 3.887908 3.187032 1.093252 2.118674 3.547975 16 17 18 19 20 16 C 0.000000 17 C 1.343514 0.000000 18 C 2.412773 1.451233 0.000000 19 C 2.753364 2.364660 1.342916 0.000000 20 C 2.439980 2.730179 2.352965 1.327760 0.000000 21 C 2.641783 3.734305 4.059694 3.632862 2.647744 22 C 3.128121 4.172725 4.686568 4.607372 3.886704 23 C 4.790105 5.656494 6.386771 6.666250 6.162352 24 C 4.884357 5.635064 6.061711 6.220531 5.790639 25 C 6.137173 6.716016 6.954549 7.133728 6.849797 26 C 7.199470 7.756432 8.105027 8.402154 8.148091 27 C 8.405366 8.861648 9.076799 9.370425 9.205293 28 C 8.695141 9.062336 9.054356 9.247529 9.156967 29 C 7.844941 8.195679 8.045508 8.116531 8.028386 30 C 6.538586 6.988505 6.935364 6.982508 6.796203 31 C 10.056950 10.353424 10.261879 10.457635 10.434320 32 H 5.712675 6.405908 7.117243 6.711885 5.849889 33 H 5.494731 6.094734 5.990282 4.895155 3.895599 34 H 1.081342 2.107191 3.397244 3.834308 3.427686 35 H 3.302616 2.190187 1.088156 2.157913 3.323704 36 H 3.480821 4.386741 4.374334 3.697549 2.720657 37 H 5.621127 6.436054 7.254277 7.636087 7.173241 38 H 7.242423 7.864394 8.395741 8.767376 8.460135 39 H 9.260881 9.712876 9.998980 10.355938 10.197331 40 H 8.342125 8.611862 8.283770 8.265045 8.244645 41 H 5.994931 6.429487 6.232375 6.136340 5.938642 42 H 4.294297 5.225002 5.239481 4.222187 2.925586 43 H 4.685456 5.878159 6.282444 5.517277 4.194784 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889073 2.423686 0.000000 24 C 3.614212 2.219407 1.365039 0.000000 25 C 4.861334 3.587317 2.540245 1.474506 0.000000 26 C 6.100977 4.727513 3.028301 2.508323 1.398861 27 C 7.279984 5.975151 4.410518 3.777512 2.419808 28 C 7.443670 6.306688 5.215504 4.270780 2.796414 29 C 6.472021 5.509363 4.953581 3.761156 2.419307 30 C 5.113990 4.125266 3.772110 2.483226 1.398124 31 C 8.819426 7.723131 6.626419 5.705134 4.230779 32 H 6.348434 7.350282 9.046753 9.484210 10.919351 33 H 5.014088 6.459893 8.786300 8.611010 9.787418 34 H 2.967336 3.102813 4.351228 4.743572 6.085860 35 H 4.877112 5.313082 6.774247 6.362277 7.073196 36 H 1.084870 2.121864 4.471045 3.898666 4.925950 37 H 4.931403 3.482237 1.079465 2.207231 2.944324 38 H 6.306223 4.853467 2.729347 2.737244 2.159372 39 H 8.227069 6.870831 5.071114 4.652069 3.402574 40 H 6.925349 6.141100 5.894579 4.628627 3.402079 41 H 4.447718 3.718487 4.033900 2.669439 2.141465 42 H 2.762735 4.151777 6.481410 6.206886 7.346018 43 H 3.050958 4.061724 6.028447 6.063870 7.327163 26 27 28 29 30 26 C 0.000000 27 C 1.383376 0.000000 28 C 2.406785 1.397984 0.000000 29 C 2.781023 2.418348 1.397036 0.000000 30 C 2.407475 2.782136 2.407443 1.384348 0.000000 31 C 3.718192 2.453199 1.434367 2.454127 3.719959 32 H 11.932463 13.255536 13.655711 12.788365 11.412755 33 H 11.072635 12.192516 12.176446 11.026217 9.779105 34 H 7.006384 8.284196 8.744083 8.032925 6.707787 35 H 8.163991 9.022033 8.927616 7.946130 6.961575 36 H 6.255087 7.311842 7.287665 6.188339 4.901077 37 H 2.916175 4.251997 5.292826 5.313892 4.314230 38 H 1.083978 2.129466 3.382866 3.864926 3.395878 39 H 2.145609 1.083827 2.153018 3.399680 3.865954 40 H 3.864950 3.399747 2.151960 1.083937 2.146314 41 H 3.384669 3.864706 3.392519 2.145918 1.082639 42 H 8.622380 9.727799 9.736824 8.631862 7.369224 43 H 8.445850 9.646731 9.873013 8.940889 7.632967 31 32 33 34 35 31 C 0.000000 32 H 15.068087 0.000000 33 H 13.463479 4.162538 0.000000 34 H 10.136666 5.622638 6.053874 0.000000 35 H 10.050145 8.158214 6.985813 4.186685 0.000000 36 H 8.601346 6.922374 4.898873 3.975925 5.121024 37 H 6.633161 9.729444 9.759438 5.055932 7.586249 38 H 4.580817 11.775662 11.291711 6.889691 8.510667 39 H 2.671460 14.060666 13.174122 9.060241 9.922470 40 H 2.672926 13.270452 11.202025 8.648999 8.126028 41 H 4.597316 10.792716 8.889770 6.310157 6.305026 42 H 11.037880 5.196471 2.577742 4.780640 6.213949 43 H 11.225513 4.790035 3.559053 4.774569 7.292875 36 37 38 39 40 36 H 0.000000 37 H 5.542823 0.000000 38 H 6.618909 2.249473 0.000000 39 H 8.315726 4.701440 2.453670 0.000000 40 H 6.498197 6.335552 4.948830 4.293531 0.000000 41 H 4.082211 4.784080 4.286893 4.948532 2.479364 42 H 2.505685 7.486131 8.871549 10.703718 8.879936 43 H 3.184693 6.905708 8.507995 10.528801 9.357984 41 42 43 41 H 0.000000 42 H 6.532717 0.000000 43 H 6.982131 1.777865 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183591 0.0636796 0.0615105 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2456408440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000059 -0.000040 0.000025 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2732 1271. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000002496 0.000001185 -0.000001284 2 9 0.000004780 0.000003997 0.000001402 3 9 0.000005671 -0.000000461 -0.000002203 4 8 -0.000001614 0.000003527 0.000002955 5 1 0.000001372 -0.000002330 -0.000005746 6 7 -0.000004908 0.000002692 0.000004152 7 7 -0.000004101 -0.000002921 0.000000543 8 7 0.000001530 0.000001817 0.000005091 9 7 -0.000000789 0.000000354 -0.000000857 10 7 -0.000003125 0.000003196 0.000007650 11 6 0.000007363 0.000002170 0.000000069 12 6 0.000002844 -0.000003482 -0.000009786 13 6 -0.000000590 -0.000000546 -0.000002771 14 6 -0.000004937 -0.000004188 0.000004446 15 6 0.000004126 0.000004100 -0.000004933 16 6 0.000002640 -0.000001739 0.000000705 17 6 -0.000006376 -0.000002035 -0.000001598 18 6 0.000001904 0.000000687 -0.000000579 19 6 0.000002736 0.000002840 0.000001829 20 6 -0.000006865 -0.000004163 0.000003370 21 6 0.000001152 0.000001267 0.000001493 22 6 0.000001447 -0.000000494 0.000001313 23 6 0.000000585 -0.000002159 0.000000336 24 6 -0.000001405 0.000000662 0.000000149 25 6 -0.000000650 -0.000002056 -0.000001014 26 6 -0.000001386 0.000000495 0.000001257 27 6 -0.000000177 -0.000000862 -0.000001723 28 6 -0.000000810 0.000000989 0.000000101 29 6 0.000000116 -0.000001931 -0.000001412 30 6 0.000001189 0.000002984 0.000001609 31 6 0.000003819 -0.000002834 -0.000007228 32 1 -0.000000660 -0.000000231 0.000000862 33 1 0.000000770 -0.000001077 0.000000467 34 1 -0.000000499 0.000000708 -0.000000068 35 1 -0.000000051 0.000000170 -0.000000505 36 1 -0.000000545 -0.000000501 0.000000884 37 1 -0.000000509 0.000001047 0.000000552 38 1 -0.000001078 0.000000622 -0.000000522 39 1 -0.000000841 0.000000210 -0.000000151 40 1 0.000000457 0.000000263 0.000000252 41 1 -0.000000070 -0.000000569 0.000000242 42 1 0.000000918 -0.000000517 0.000000066 43 1 -0.000000938 -0.000000883 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009786 RMS 0.000002694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008793 RMS 0.000001333 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= -2.52D-09 DEPred=-2.46D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.00D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00209 0.00405 0.00885 0.01081 0.01161 Eigenvalues --- 0.01453 0.01506 0.01583 0.01756 0.01803 Eigenvalues --- 0.01864 0.01886 0.01979 0.02082 0.02115 Eigenvalues --- 0.02119 0.02171 0.02178 0.02207 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02335 0.02398 Eigenvalues --- 0.02425 0.02502 0.02532 0.02555 0.02606 Eigenvalues --- 0.02659 0.02941 0.03519 0.04516 0.05010 Eigenvalues --- 0.05411 0.05674 0.05914 0.06482 0.06688 Eigenvalues --- 0.08283 0.09077 0.09270 0.11274 0.12744 Eigenvalues --- 0.13221 0.15763 0.15915 0.15990 0.15995 Eigenvalues --- 0.16000 0.16002 0.16009 0.16032 0.16144 Eigenvalues --- 0.16727 0.17355 0.17792 0.20264 0.21216 Eigenvalues --- 0.22041 0.22529 0.22956 0.23091 0.23450 Eigenvalues --- 0.23930 0.24118 0.24265 0.24601 0.24992 Eigenvalues --- 0.24998 0.25084 0.25778 0.25894 0.27130 Eigenvalues --- 0.27396 0.30062 0.30429 0.31478 0.32349 Eigenvalues --- 0.33146 0.33312 0.34344 0.34708 0.34983 Eigenvalues --- 0.35153 0.35340 0.35387 0.35416 0.35447 Eigenvalues --- 0.35474 0.35516 0.35648 0.35682 0.35809 Eigenvalues --- 0.35967 0.36074 0.36132 0.36446 0.40428 Eigenvalues --- 0.42183 0.42730 0.46004 0.46073 0.46417 Eigenvalues --- 0.47051 0.47657 0.48235 0.48842 0.50022 Eigenvalues --- 0.50371 0.51777 0.52500 0.53205 0.54691 Eigenvalues --- 0.54837 0.56679 0.57938 0.58722 0.61047 Eigenvalues --- 0.64814 0.68445 1.36202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.06857914D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08776000D-03 Quartic linear search produced a step of -0.01497. Iteration 1 RMS(Cart)= 0.00010031 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 3.29630 0.00000 0.00000 -0.00001 -0.00001 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24261 R3 2.53670 -0.00001 -0.00000 0.00000 0.00000 2.53670 R4 2.56065 0.00001 0.00000 0.00000 0.00000 2.56065 R5 1.85432 0.00001 -0.00000 0.00001 0.00001 1.85433 R6 2.60823 -0.00000 0.00000 -0.00001 -0.00001 2.60822 R7 2.55637 -0.00000 0.00000 -0.00001 -0.00001 2.55636 R8 2.49284 -0.00001 -0.00000 -0.00000 -0.00000 2.49284 R9 2.56077 0.00000 0.00000 -0.00000 -0.00000 2.56077 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53480 0.00000 0.00000 0.00000 0.00000 2.53480 R12 2.74582 -0.00000 -0.00000 0.00000 0.00000 2.74582 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18654 0.00001 0.00000 0.00000 0.00000 2.18654 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86508 0.00000 0.00000 0.00000 0.00000 2.86508 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94448 -0.00000 -0.00000 0.00002 0.00002 2.94450 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00001 -0.00001 2.80383 R24 2.78482 -0.00000 0.00000 -0.00001 -0.00001 2.78480 R25 2.97840 0.00000 0.00000 0.00000 0.00000 2.97840 R26 2.53887 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74243 0.00000 0.00000 -0.00001 -0.00001 2.74243 R29 2.53774 0.00000 -0.00000 0.00001 0.00001 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00001 0.00001 2.50911 R32 2.79121 0.00000 0.00000 0.00000 0.00000 2.79121 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 0.00000 0.00000 2.78641 R37 2.64346 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64207 0.00000 0.00000 0.00000 0.00000 2.64207 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64002 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55195 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87152 0.00000 -0.00000 0.00001 0.00001 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 -0.00000 1.79624 A4 1.79478 -0.00000 0.00000 -0.00001 -0.00001 1.79477 A5 1.90634 -0.00000 -0.00000 0.00000 0.00000 1.90635 A6 2.09388 -0.00000 -0.00000 -0.00001 -0.00001 2.09387 A7 2.28283 0.00000 0.00000 0.00000 0.00000 2.28283 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99986 0.00000 -0.00000 0.00001 0.00001 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00001 -0.00001 2.12555 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21068 A14 2.14497 -0.00000 -0.00000 0.00001 0.00001 2.14498 A15 1.93324 0.00000 -0.00000 0.00001 0.00001 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88726 A17 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A18 1.95765 -0.00000 -0.00000 -0.00000 -0.00000 1.95765 A19 1.87562 -0.00000 -0.00000 -0.00000 -0.00000 1.87562 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 -0.00000 0.00001 0.00001 1.96939 A22 2.01223 0.00000 -0.00000 -0.00001 -0.00001 2.01223 A23 2.00275 0.00000 0.00000 0.00001 0.00001 2.00276 A24 2.12872 -0.00000 -0.00000 -0.00001 -0.00001 2.12871 A25 2.10600 -0.00000 0.00000 -0.00001 -0.00001 2.10599 A26 2.03767 -0.00000 0.00000 -0.00001 -0.00001 2.03766 A27 2.14940 -0.00000 -0.00000 -0.00000 -0.00001 2.14940 A28 1.94056 0.00000 -0.00000 0.00001 0.00001 1.94056 A29 2.08332 -0.00000 -0.00000 -0.00000 -0.00000 2.08331 A30 2.10240 -0.00000 -0.00000 0.00001 0.00001 2.10241 A31 2.10278 -0.00000 0.00000 -0.00001 -0.00001 2.10277 A32 2.08072 0.00000 -0.00000 0.00001 0.00001 2.08072 A33 2.09962 0.00000 -0.00000 0.00000 0.00000 2.09962 A34 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11060 A35 2.07347 -0.00000 0.00000 -0.00001 -0.00001 2.07347 A36 2.08277 -0.00000 -0.00000 0.00001 0.00001 2.08278 A37 2.01702 0.00000 -0.00000 0.00001 0.00001 2.01702 A38 2.06812 -0.00000 -0.00000 -0.00000 -0.00000 2.06811 A39 2.17863 0.00000 0.00000 -0.00000 -0.00000 2.17863 A40 2.15608 -0.00000 0.00000 -0.00002 -0.00002 2.15607 A41 2.05888 -0.00000 -0.00000 -0.00001 -0.00001 2.05888 A42 2.12491 0.00000 0.00000 -0.00001 -0.00001 2.12491 A43 2.08825 0.00000 -0.00000 0.00001 0.00001 2.08826 A44 2.18784 0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03036 0.00000 0.00000 -0.00000 -0.00000 2.03036 A46 2.15436 0.00000 -0.00000 0.00000 0.00000 2.15437 A47 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93369 A48 1.93572 -0.00000 -0.00000 -0.00000 -0.00000 1.93571 A49 1.98956 -0.00000 -0.00000 -0.00000 -0.00000 1.98956 A50 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93503 A53 2.10160 0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 -0.00000 -0.00000 0.00001 0.00001 2.24654 A55 1.99235 0.00000 -0.00000 0.00000 0.00000 1.99235 A56 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A57 2.21431 -0.00000 0.00000 -0.00000 -0.00000 2.21431 A58 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A59 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 -0.00000 -0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.07386 0.00000 -0.00000 0.00000 0.00000 2.07386 A64 2.09159 0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 0.00000 0.00000 2.07367 A75 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A76 3.14089 -0.00000 0.00000 -0.00001 -0.00001 3.14088 A77 3.14205 -0.00000 0.00000 -0.00002 -0.00002 3.14203 D1 0.01158 -0.00000 -0.00000 -0.00005 -0.00005 0.01153 D2 3.12970 -0.00000 -0.00000 -0.00002 -0.00003 3.12967 D3 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0.00001 0.00001 -0.04786 D40 -2.56729 0.00000 0.00000 0.00003 0.00003 -2.56726 D41 2.45170 0.00000 -0.00000 0.00001 0.00001 2.45170 D42 -0.06772 0.00000 -0.00000 0.00002 0.00002 -0.06769 D43 0.09722 0.00000 -0.00000 0.00002 0.00002 0.09724 D44 2.66406 0.00000 0.00000 0.00001 0.00001 2.66408 D45 -2.35269 -0.00000 -0.00000 -0.00001 -0.00001 -2.35269 D46 0.21416 -0.00000 -0.00000 -0.00001 -0.00001 0.21414 D47 -2.87670 0.00000 -0.00000 0.00003 0.00003 -2.87667 D48 0.27804 0.00000 -0.00000 0.00003 0.00003 0.27807 D49 -0.28584 0.00000 -0.00000 0.00001 0.00001 -0.28583 D50 2.86891 0.00000 -0.00000 0.00001 0.00001 2.86892 D51 2.28576 -0.00000 -0.00000 0.00004 0.00003 2.28579 D52 -0.84269 0.00000 -0.00000 0.00004 0.00004 -0.84265 D53 0.08174 0.00000 0.00000 -0.00001 -0.00001 0.08173 D54 3.06637 0.00000 0.00000 -0.00002 -0.00002 3.06635 D55 -2.46769 0.00000 0.00000 0.00001 0.00001 -2.46768 D56 0.51694 0.00000 0.00000 0.00000 0.00000 0.51694 D57 1.25100 0.00000 0.00000 -0.00002 -0.00002 1.25098 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3.14016 D94 -0.00093 0.00000 -0.00000 0.00001 0.00001 -0.00092 D95 -0.00132 0.00000 -0.00000 0.00001 0.00001 -0.00131 D96 3.14078 0.00000 -0.00000 0.00001 0.00001 3.14079 D97 -0.00119 -0.00000 -0.00000 0.00000 0.00000 -0.00119 D98 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D99 3.13750 0.00000 -0.00000 0.00001 0.00001 3.13751 D100 -0.00259 0.00000 -0.00000 0.00001 0.00001 -0.00258 D101 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00006 D102 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D103 3.14003 0.00000 -0.00000 0.00001 0.00001 3.14003 D104 -0.00060 0.00000 -0.00000 0.00001 0.00001 -0.00060 D105 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D106 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D110 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D112 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-1.181954D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674076 5.298366 7.287465 2 9 0 -1.137899 7.911461 3.752439 3 9 0 3.819220 9.713928 3.890547 4 8 0 3.131446 5.688374 4.876306 5 1 0 3.392521 5.428552 3.966787 6 7 0 5.361992 7.361246 0.982724 7 7 0 4.546332 5.968565 2.548461 8 7 0 5.012962 7.102979 3.124362 9 7 0 2.002987 7.549868 8.467943 10 7 0 -0.397222 9.351703 15.462433 11 6 0 4.775782 6.175360 1.265591 12 6 0 5.488763 7.918553 2.171631 13 6 0 4.923086 7.276033 4.564241 14 6 0 3.513604 7.002992 5.051556 15 6 0 2.372054 8.053319 4.904777 16 6 0 1.031659 7.535526 4.535092 17 6 0 0.076220 8.370865 4.094209 18 6 0 0.272809 9.803541 4.216109 19 6 0 1.550049 10.217561 4.190057 20 6 0 2.587423 9.407443 4.364754 21 6 0 3.010284 7.631903 6.282881 22 6 0 2.258975 6.940508 7.350197 23 6 0 1.041534 5.497543 8.870051 24 6 0 1.310514 6.747769 9.347456 25 6 0 0.937056 7.290327 10.666672 26 6 0 0.278210 6.507892 11.620889 27 6 0 -0.067216 7.033149 12.853168 28 6 0 0.244777 8.362009 13.155080 29 6 0 0.903952 9.152659 12.210586 30 6 0 1.244677 8.617691 10.980084 31 6 0 -0.110588 8.910271 14.432004 32 1 0 4.510583 5.444801 0.515013 33 1 0 5.903345 8.892222 2.386422 34 1 0 0.827895 6.478380 4.636190 35 1 0 -0.574801 10.420976 4.506651 36 1 0 3.610634 8.437744 6.691711 37 1 0 0.516204 4.688423 9.354404 38 1 0 0.031759 5.474486 11.405619 39 1 0 -0.577318 6.419468 13.586567 40 1 0 1.145570 10.182924 12.445309 41 1 0 1.755255 9.223225 10.242015 42 1 0 5.251886 8.282348 4.804769 43 1 0 5.583947 6.553040 5.049776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218418 0.000000 3 F 5.969747 5.276457 0.000000 4 O 2.844244 4.942925 4.201171 0.000000 5 H 3.741244 5.170637 4.307241 0.981270 0.000000 6 N 7.589859 7.086794 4.046071 4.788926 4.064327 7 N 5.581862 6.126573 4.044456 2.738480 1.906448 8 N 5.633491 6.235481 2.971382 2.934369 2.477744 9 N 2.563390 5.677315 5.379072 4.199814 5.166352 10 N 9.356811 11.821458 12.321451 11.744683 12.724117 11 C 6.830276 6.646058 4.508533 3.997281 3.125315 12 C 6.898476 6.812610 2.994230 4.224442 3.717112 13 C 4.677946 6.148035 2.759658 2.414129 2.472401 14 C 3.359897 4.914215 2.964880 1.380210 1.915789 15 C 3.708658 3.696996 2.424989 2.484040 2.968262 16 C 3.604601 2.336848 3.596021 2.817358 3.214962 17 C 4.710656 1.342365 3.981877 4.140271 4.435234 18 C 5.629687 2.405214 3.562451 5.053936 5.379153 19 C 5.814448 3.568568 2.343606 4.846163 5.136064 20 C 5.124544 4.060901 1.355039 3.793300 4.078986 21 C 2.870546 4.867106 3.272990 2.402173 3.219495 22 C 1.744326 5.042357 4.700574 2.906748 3.875358 23 C 1.715913 6.063570 7.091467 4.511557 5.438188 24 C 2.544899 6.217164 6.698475 4.942600 5.918335 25 C 3.991259 7.245541 7.752198 6.396088 7.374549 26 C 4.710622 8.117135 9.087112 7.368987 8.333618 27 C 6.084293 9.205491 10.130130 8.698861 9.670175 28 C 6.771832 9.514434 10.021771 9.166204 10.145846 29 C 6.299665 8.789196 8.833847 8.411579 9.382012 30 C 4.983747 7.642924 7.621781 7.028293 7.998135 31 C 8.202153 10.775254 11.278811 10.592581 11.572161 32 H 7.343931 6.962089 5.486133 4.580636 3.628370 33 H 7.404238 7.239269 2.698364 4.914020 4.560570 34 H 3.022866 2.588259 4.469092 2.447063 2.850885 35 H 6.247520 2.680220 4.492986 6.022495 6.399640 36 H 3.736425 5.609355 3.085234 3.329318 4.065467 37 H 2.446413 6.671285 8.125229 5.281359 6.152025 38 H 4.437051 8.116534 9.423059 7.230888 8.162907 39 H 6.782649 9.962448 11.144318 9.495161 10.453789 40 H 7.123312 9.270371 8.975095 9.024106 9.976882 41 H 4.913295 7.225349 6.696409 6.571142 7.513898 42 H 5.279077 6.486471 2.222105 3.351132 3.507649 43 H 4.676382 6.979371 3.801221 2.606243 2.690667 6 7 8 9 10 6 N 0.000000 7 N 2.248642 0.000000 8 N 2.185208 1.355102 0.000000 9 N 8.206522 6.633958 6.149270 0.000000 10 N 15.709629 14.235696 13.658509 7.611209 0.000000 11 C 1.352768 1.319532 2.090876 7.839103 15.440190 12 C 1.319152 2.198324 1.341359 7.206255 14.606306 13 C 3.609316 2.432034 1.453024 4.882709 12.303848 14 C 4.483333 2.898630 2.443798 3.775280 11.366502 15 C 4.980080 3.824384 3.323766 3.617434 10.991761 16 C 5.603702 4.330704 4.245943 4.051050 11.169019 17 C 6.216113 5.304931 5.188407 4.849332 11.420276 18 C 6.505334 5.979222 5.563632 5.113771 11.275323 19 C 5.742511 5.452203 4.777875 5.061823 11.472055 20 C 4.829419 4.354552 3.568244 4.541840 11.492158 21 C 5.804778 4.367153 3.777131 2.407463 9.941479 22 C 7.095805 5.406787 5.046635 1.298540 8.870041 23 C 9.184208 7.243478 7.166771 2.301765 7.770719 24 C 9.314482 7.569942 7.249911 1.377107 6.862199 25 C 10.647250 8.982165 8.575229 2.457230 5.387847 26 C 11.821320 10.040752 9.744895 3.741876 4.827104 27 C 13.057235 11.340422 10.975553 4.876775 3.506118 28 C 13.242117 11.693260 11.177480 5.071502 2.591435 29 C 12.212623 10.805649 10.180600 4.217130 3.508160 30 C 10.884766 9.434568 8.843455 2.833043 4.829706 31 C 14.602457 13.098059 12.545112 6.472088 1.157068 32 H 2.148584 2.100123 3.132195 8.600491 16.210361 33 H 2.146467 3.227307 2.130429 7.348443 14.522064 34 H 5.889423 4.294800 4.493388 4.148646 11.267850 35 H 7.551525 7.062895 6.644014 5.529927 11.009271 36 H 6.067836 4.913135 4.058830 2.554966 9.686269 37 H 10.035471 8.012588 8.053840 3.344279 7.738769 38 H 11.857824 9.953630 9.800184 4.101572 5.628017 39 H 13.964928 12.177639 11.881757 5.842610 3.485586 40 H 12.535188 11.281561 10.550964 4.846400 3.489150 41 H 10.109896 8.807594 8.109814 2.451291 5.648223 42 H 3.933011 3.307918 2.066824 4.950830 12.109573 43 H 4.152514 2.770349 2.082229 5.049832 12.330058 11 12 13 14 15 11 C 0.000000 12 C 2.089970 0.000000 13 C 3.480557 2.541143 0.000000 14 C 4.075733 3.610190 1.516135 0.000000 15 C 4.748506 4.147544 2.688476 1.558161 0.000000 16 C 5.153459 5.059489 3.900178 2.590440 1.483723 17 C 5.908232 5.761642 4.991162 3.821414 2.455343 18 C 6.491996 5.910943 5.304203 4.363920 2.818576 19 C 5.941148 4.987278 4.491100 3.864089 2.422904 20 C 4.983983 3.929931 3.168284 2.666625 1.473655 21 C 5.514680 4.809095 2.595992 1.471400 1.576103 22 C 6.628891 6.181071 3.869317 2.619494 2.689091 23 C 8.498932 8.396902 6.063783 4.791494 4.901599 24 C 8.812053 8.385760 6.017382 4.834615 4.750656 25 C 10.215640 9.658075 7.288916 6.184714 5.986720 26 C 11.294730 10.882477 8.482994 7.339553 7.202686 27 C 12.588184 12.072617 9.678245 8.584191 8.376617 28 C 12.910128 12.179171 9.842176 8.843035 8.525732 29 C 11.985336 11.105139 8.839782 7.917263 7.532510 30 C 10.620972 9.802545 7.516234 6.550017 6.204744 31 C 14.307718 13.514917 11.197381 10.235492 9.882608 32 H 1.080469 3.133795 4.463163 4.899199 5.536036 33 H 3.147857 1.079836 2.883725 4.047591 4.417679 34 H 5.199863 5.465514 4.172771 2.767812 2.221936 35 H 7.560322 6.962847 6.334094 5.356733 3.801087 36 H 5.993224 4.922200 2.756489 2.181292 2.207939 37 H 9.261959 9.314092 7.004427 5.732028 5.879276 38 H 11.216825 11.000859 8.600878 7.404978 7.374843 39 H 13.435837 13.013276 10.601439 9.482750 9.313525 40 H 12.418740 11.381527 9.210368 8.389704 7.930896 41 H 9.949334 8.987344 6.787034 5.912875 5.498658 42 H 4.146306 2.668684 1.085649 2.172390 2.890655 43 H 3.887908 3.187068 1.093252 2.118674 3.547974 16 17 18 19 20 16 C 0.000000 17 C 1.343515 0.000000 18 C 2.412777 1.451229 0.000000 19 C 2.753378 2.364666 1.342920 0.000000 20 C 2.439977 2.730170 2.352961 1.327763 0.000000 21 C 2.641782 3.734312 4.059721 3.632882 2.647747 22 C 3.128125 4.172744 4.686611 4.607400 3.886710 23 C 4.790130 5.656543 6.386841 6.666297 6.162369 24 C 4.884381 5.635116 6.061790 6.220579 5.790655 25 C 6.137210 6.716090 6.954656 7.133793 6.849822 26 C 7.199461 7.756441 8.105067 8.402172 8.148089 27 C 8.405373 8.861683 9.076865 9.370461 9.205300 28 C 8.695197 9.062443 9.054502 9.247619 9.157006 29 C 7.845039 8.195847 8.045722 8.116671 8.028453 30 C 6.538683 6.988669 6.935570 6.982643 6.796268 31 C 10.057013 10.353543 10.262039 10.457734 10.434364 32 H 5.712712 6.405940 7.117264 6.711925 5.849921 33 H 5.494609 6.094566 5.990091 4.894977 3.895458 34 H 1.081341 2.107192 3.397246 3.834321 3.427685 35 H 3.302627 2.190180 1.088156 2.157916 3.323710 36 H 3.480821 4.386750 4.374366 3.697571 2.720663 37 H 5.621162 6.436118 7.254361 7.636144 7.173263 38 H 7.242364 7.864332 8.395707 8.767344 8.460104 39 H 9.260864 9.712874 9.999007 10.355946 10.197324 40 H 8.342256 8.612081 8.284044 8.265228 8.244737 41 H 5.995072 6.429712 6.232653 6.136532 5.938741 42 H 4.294273 5.224964 5.239442 4.222145 2.925545 43 H 4.685457 5.878151 6.282432 5.517261 4.194762 21 22 23 24 25 21 C 0.000000 22 C 1.477043 0.000000 23 C 3.889077 2.423689 0.000000 24 C 3.614213 2.219408 1.365040 0.000000 25 C 4.861335 3.587318 2.540244 1.474507 0.000000 26 C 6.100981 4.727515 3.028297 2.508324 1.398862 27 C 7.279986 5.975152 4.410514 3.777512 2.419808 28 C 7.443670 6.306689 5.215503 4.270781 2.796414 29 C 6.472018 5.509363 4.953582 3.761156 2.419306 30 C 5.113987 4.125266 3.772112 2.483226 1.398124 31 C 8.819426 7.723133 6.626419 5.705135 4.230780 32 H 6.348433 7.350280 9.046753 9.484209 10.919352 33 H 5.014040 6.459852 8.786268 8.610968 9.787371 34 H 2.967327 3.102803 4.351237 4.743577 6.085876 35 H 4.877167 5.313162 6.774363 6.362410 7.073368 36 H 1.084870 2.121863 4.471043 3.898660 4.925941 37 H 4.931406 3.482239 1.079465 2.207234 2.944328 38 H 6.306228 4.853469 2.729338 2.737243 2.159372 39 H 8.227072 6.870833 5.071110 4.652069 3.402574 40 H 6.925345 6.141099 5.894582 4.628627 3.402079 41 H 4.447713 3.718487 4.033905 2.669440 2.141465 42 H 2.762729 4.151777 6.481413 6.206880 7.346004 43 H 3.050939 4.061713 6.028440 6.063844 7.327122 26 27 28 29 30 26 C 0.000000 27 C 1.383375 0.000000 28 C 2.406784 1.397985 0.000000 29 C 2.781023 2.418347 1.397036 0.000000 30 C 2.407476 2.782136 2.407443 1.384348 0.000000 31 C 3.718193 2.453200 1.434367 2.454128 3.719960 32 H 11.932461 13.255533 13.655713 12.788370 11.412759 33 H 11.072604 12.192479 12.176392 11.026148 9.779038 34 H 7.006357 8.284185 8.744117 8.032996 6.707857 35 H 8.164082 9.022159 8.927843 7.946443 6.961873 36 H 6.255092 7.311841 7.287652 6.188312 4.901048 37 H 2.916172 4.251995 5.292830 5.313899 4.314238 38 H 1.083978 2.129466 3.382866 3.864925 3.395878 39 H 2.145609 1.083827 2.153018 3.399679 3.865955 40 H 3.864950 3.399747 2.151960 1.083937 2.146314 41 H 3.384669 3.864706 3.392519 2.145918 1.082638 42 H 8.622392 9.727799 9.736796 8.631807 7.369172 43 H 8.445852 9.646714 9.872946 8.940781 7.632863 31 32 33 34 35 31 C 0.000000 32 H 15.068090 0.000000 33 H 13.463423 4.162532 0.000000 34 H 10.136706 5.622684 6.053783 0.000000 35 H 10.050391 8.158224 6.985617 4.186693 0.000000 36 H 8.601332 6.922371 4.898835 3.975916 5.121090 37 H 6.633166 9.729440 9.759405 5.055951 7.586380 38 H 4.580817 11.775655 11.291695 6.889616 8.510667 39 H 2.671461 14.060663 13.174094 9.060206 9.922547 40 H 2.672926 13.270459 11.201944 8.649098 8.126416 41 H 4.597316 10.792724 8.889688 6.310265 6.305408 42 H 11.037847 5.196461 2.577741 4.780629 6.213926 43 H 11.225439 4.790029 3.559107 4.774585 7.292880 36 37 38 39 40 36 H 0.000000 37 H 5.542819 0.000000 38 H 6.618926 2.249459 0.000000 39 H 8.315733 4.701436 2.453670 0.000000 40 H 6.498160 6.335561 4.948830 4.293531 0.000000 41 H 4.082165 4.784091 4.286893 4.948532 2.479363 42 H 2.505675 7.486131 8.871586 10.703734 8.879858 43 H 3.184655 6.905697 8.508044 10.528810 9.357840 41 42 43 41 H 0.000000 42 H 6.532635 0.000000 43 H 6.981985 1.777864 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183575 0.0636794 0.0615104 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2453416304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000010 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2562 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2490 2416. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 0.000001002 -0.000001886 0.000000491 2 9 0.000005626 0.000004214 0.000001392 3 9 0.000005219 0.000001765 -0.000001920 4 8 0.000000068 -0.000000568 0.000000986 5 1 -0.000000011 -0.000001033 -0.000002175 6 7 0.000005658 -0.000001508 0.000005139 7 7 0.000001029 -0.000003256 -0.000002769 8 7 0.000001675 0.000004012 0.000007302 9 7 0.000001064 -0.000000237 -0.000000630 10 7 -0.000001533 0.000002330 0.000005660 11 6 -0.000004684 0.000001476 -0.000000836 12 6 -0.000002761 -0.000000701 -0.000008930 13 6 0.000002632 -0.000001895 -0.000002038 14 6 -0.000005962 0.000001197 0.000002956 15 6 0.000005398 -0.000000177 -0.000004355 16 6 0.000001545 0.000000996 0.000000860 17 6 -0.000007654 -0.000004499 -0.000002398 18 6 0.000003665 0.000003305 0.000000561 19 6 0.000002381 0.000000050 0.000000453 20 6 -0.000008521 -0.000001461 0.000003047 21 6 0.000000247 0.000000486 0.000000515 22 6 -0.000001637 0.000001983 0.000000948 23 6 -0.000001852 -0.000000216 -0.000002781 24 6 -0.000000014 -0.000000260 0.000001406 25 6 -0.000000330 -0.000001703 -0.000000793 26 6 -0.000001088 0.000000581 0.000000226 27 6 -0.000000311 -0.000000246 -0.000000517 28 6 -0.000000223 0.000000691 0.000000736 29 6 0.000000267 -0.000001003 -0.000001185 30 6 0.000000757 0.000002094 0.000001512 31 6 0.000001467 -0.000002420 -0.000006179 32 1 -0.000000076 -0.000000506 0.000000323 33 1 0.000000096 -0.000000818 0.000001096 34 1 -0.000000405 0.000000588 -0.000000131 35 1 0.000000037 0.000000074 -0.000000067 36 1 -0.000000424 -0.000000627 0.000000972 37 1 -0.000000957 0.000001235 0.000000457 38 1 -0.000001171 0.000000551 -0.000000358 39 1 -0.000000731 0.000000251 -0.000000317 40 1 0.000000428 -0.000000040 0.000000217 41 1 0.000000074 -0.000000487 0.000000108 42 1 0.000000874 -0.000001239 0.000000781 43 1 -0.000000863 -0.000001095 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008930 RMS 0.000002512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006297 RMS 0.000001096 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= -8.50D-10 DEPred=-1.18D-09 R= 7.19D-01 Trust test= 7.19D-01 RLast= 4.78D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00356 0.00839 0.01075 0.01176 Eigenvalues --- 0.01452 0.01492 0.01622 0.01752 0.01803 Eigenvalues --- 0.01862 0.01888 0.01994 0.02070 0.02114 Eigenvalues --- 0.02119 0.02171 0.02178 0.02207 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02334 0.02398 Eigenvalues --- 0.02428 0.02516 0.02535 0.02554 0.02603 Eigenvalues --- 0.02775 0.03044 0.04397 0.04794 0.05376 Eigenvalues --- 0.05634 0.05826 0.06112 0.06532 0.06763 Eigenvalues --- 0.08254 0.09098 0.09283 0.11194 0.12895 Eigenvalues --- 0.13350 0.15732 0.15941 0.15976 0.15994 Eigenvalues --- 0.16001 0.16001 0.16008 0.16032 0.16115 Eigenvalues --- 0.16721 0.17242 0.17798 0.20225 0.21295 Eigenvalues --- 0.22036 0.22587 0.22945 0.23224 0.23487 Eigenvalues --- 0.23920 0.24105 0.24214 0.24583 0.24992 Eigenvalues --- 0.25021 0.25127 0.25889 0.26231 0.27001 Eigenvalues --- 0.27514 0.30288 0.30597 0.31635 0.32386 Eigenvalues --- 0.33238 0.33348 0.34363 0.34632 0.34984 Eigenvalues --- 0.35146 0.35345 0.35396 0.35404 0.35448 Eigenvalues --- 0.35472 0.35509 0.35640 0.35812 0.35907 Eigenvalues --- 0.35979 0.36045 0.36099 0.36630 0.40478 Eigenvalues --- 0.42174 0.42731 0.45815 0.46005 0.46086 Eigenvalues --- 0.47031 0.47866 0.48301 0.48762 0.49716 Eigenvalues --- 0.50497 0.51783 0.52585 0.52949 0.53899 Eigenvalues --- 0.54839 0.56643 0.57604 0.58754 0.61141 Eigenvalues --- 0.64816 0.66865 1.32838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.16913654D-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= 1.75610069D-03 Quartic linear search produced a step of -0.22172. Iteration 1 RMS(Cart)= 0.00007807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24261 -0.00000 -0.00000 0.00000 0.00000 3.24261 R3 2.53670 -0.00001 -0.00000 -0.00001 -0.00001 2.53670 R4 2.56065 0.00001 -0.00000 0.00001 0.00001 2.56066 R5 1.85433 0.00000 -0.00000 0.00001 0.00001 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49284 -0.00000 0.00000 -0.00001 -0.00001 2.49283 R9 2.56077 0.00000 0.00000 0.00000 0.00000 2.56077 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49356 R11 2.53480 0.00000 -0.00000 0.00001 0.00001 2.53481 R12 2.74582 -0.00000 -0.00000 -0.00000 -0.00000 2.74582 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18654 0.00001 -0.00000 0.00000 0.00000 2.18654 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86508 0.00000 -0.00000 0.00001 0.00001 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94450 -0.00000 -0.00000 0.00000 -0.00000 2.94450 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78055 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00001 -0.00001 2.78480 R25 2.97840 0.00000 -0.00000 0.00001 0.00001 2.97841 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74243 0.00000 0.00000 -0.00000 0.00000 2.74243 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50911 -0.00000 -0.00000 0.00000 -0.00000 2.50911 R32 2.79121 0.00000 -0.00000 0.00000 0.00000 2.79121 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 0.00000 0.00000 2.78641 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64207 0.00000 -0.00000 0.00000 0.00000 2.64207 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 0.00000 -0.00000 1.55196 A2 1.87153 0.00000 -0.00000 0.00001 0.00001 1.87153 A3 1.79624 0.00000 0.00000 -0.00000 -0.00000 1.79624 A4 1.79477 0.00000 0.00000 -0.00000 0.00000 1.79477 A5 1.90635 -0.00000 -0.00000 -0.00001 -0.00001 1.90634 A6 2.09387 -0.00000 0.00000 -0.00001 -0.00000 2.09387 A7 2.28283 0.00000 -0.00000 0.00001 0.00001 2.28284 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00001 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21068 0.00000 0.00000 -0.00000 0.00000 2.21068 A14 2.14498 -0.00000 -0.00000 -0.00000 -0.00000 2.14497 A15 1.93325 0.00000 -0.00000 0.00001 0.00001 1.93325 A16 1.88726 0.00000 0.00000 0.00000 0.00000 1.88726 A17 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87562 -0.00000 0.00000 -0.00001 -0.00001 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90871 A21 1.96939 -0.00000 -0.00000 0.00000 -0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01222 A23 2.00276 0.00000 -0.00000 0.00001 0.00001 2.00277 A24 2.12871 0.00000 0.00000 -0.00000 -0.00000 2.12871 A25 2.10599 -0.00000 0.00000 -0.00001 -0.00000 2.10598 A26 2.03766 -0.00000 0.00000 -0.00001 -0.00000 2.03765 A27 2.14940 0.00000 0.00000 0.00001 0.00002 2.14941 A28 1.94056 -0.00000 -0.00000 0.00000 -0.00000 1.94056 A29 2.08331 -0.00000 0.00000 -0.00001 -0.00001 2.08331 A30 2.10241 0.00000 -0.00000 -0.00000 -0.00000 2.10241 A31 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 -0.00000 -0.00000 0.00000 0.00000 2.08072 A33 2.09962 -0.00000 -0.00000 -0.00000 -0.00000 2.09962 A34 2.11060 0.00000 0.00000 0.00000 0.00000 2.11061 A35 2.07347 -0.00000 0.00000 -0.00001 -0.00000 2.07346 A36 2.08278 -0.00000 -0.00000 0.00000 -0.00000 2.08278 A37 2.01702 0.00000 -0.00000 0.00001 0.00000 2.01703 A38 2.06811 -0.00000 0.00000 -0.00001 -0.00001 2.06811 A39 2.17863 0.00000 0.00000 0.00000 0.00000 2.17864 A40 2.15607 -0.00000 0.00000 -0.00001 -0.00001 2.15606 A41 2.05888 0.00000 0.00000 -0.00000 0.00000 2.05888 A42 2.12491 -0.00000 0.00000 -0.00001 -0.00001 2.12490 A43 2.08826 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2.10931 A62 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A63 2.07386 -0.00000 -0.00000 0.00000 -0.00000 2.07386 A64 2.09159 0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10122 0.00000 -0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14088 A77 3.14203 0.00000 0.00001 -0.00001 -0.00001 3.14202 D1 0.01153 0.00000 0.00001 0.00001 0.00002 0.01155 D2 3.12967 0.00000 0.00001 0.00001 0.00002 3.12969 D3 -0.01056 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0.00002 1.25101 D58 -2.04758 0.00000 0.00000 0.00002 0.00003 -2.04755 D59 -0.19825 -0.00000 0.00000 -0.00001 -0.00000 -0.19825 D60 -2.55593 0.00000 0.00000 -0.00000 0.00000 -2.55593 D61 2.32007 -0.00000 -0.00000 -0.00002 -0.00002 2.32005 D62 -0.03761 -0.00000 -0.00000 -0.00002 -0.00002 -0.03763 D63 3.13711 0.00000 -0.00000 0.00001 0.00001 3.13711 D64 -0.20001 -0.00000 -0.00000 0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92829 -0.00000 -0.00000 -0.00001 -0.00001 2.92828 D67 -2.83189 0.00000 0.00001 -0.00002 -0.00001 -2.83190 D68 0.50987 -0.00000 0.00001 -0.00003 -0.00002 0.50985 D69 0.50105 -0.00000 0.00001 -0.00001 -0.00001 0.50105 D70 -2.44037 -0.00000 0.00001 -0.00002 -0.00001 -2.44038 D71 -0.27417 -0.00000 -0.00001 0.00003 0.00002 -0.27415 D72 2.65291 -0.00000 -0.00001 0.00003 0.00002 2.65293 D73 2.73281 0.00000 0.00001 -0.00002 -0.00001 2.73279 D74 -0.24569 -0.00000 0.00001 -0.00002 -0.00002 -0.24571 D75 -0.12197 0.00000 0.00001 -0.00003 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0.00000 3.14016 D94 -0.00092 0.00000 -0.00000 0.00001 0.00000 -0.00092 D95 -0.00131 0.00000 -0.00000 0.00001 0.00000 -0.00131 D96 3.14079 0.00000 -0.00000 0.00001 0.00000 3.14080 D97 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D98 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D99 3.13751 0.00000 -0.00000 0.00001 0.00001 3.13752 D100 -0.00258 0.00000 -0.00000 0.00001 0.00001 -0.00257 D101 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D102 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D103 3.14003 0.00000 -0.00000 0.00001 0.00000 3.14004 D104 -0.00060 0.00000 -0.00000 0.00000 0.00000 -0.00060 D105 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D106 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D107 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00096 0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D112 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-6.810941D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674050 5.298374 7.287458 2 9 0 -1.137919 7.911382 3.752435 3 9 0 3.819158 9.713956 3.890527 4 8 0 3.131463 5.688377 4.876292 5 1 0 3.392571 5.428548 3.966781 6 7 0 5.362038 7.361259 0.982734 7 7 0 4.546401 5.968570 2.548475 8 7 0 5.012988 7.103005 3.124373 9 7 0 2.002985 7.549869 8.467941 10 7 0 -0.397156 9.351697 15.462459 11 6 0 4.775844 6.175367 1.265604 12 6 0 5.488757 7.918590 2.171632 13 6 0 4.923086 7.276061 4.564250 14 6 0 3.513600 7.002999 5.051552 15 6 0 2.372036 8.053307 4.904757 16 6 0 1.031652 7.535485 4.535074 17 6 0 0.076192 8.370805 4.094197 18 6 0 0.272749 9.803485 4.216104 19 6 0 1.549979 10.217539 4.190062 20 6 0 2.587368 9.407438 4.364744 21 6 0 3.010264 7.631908 6.282871 22 6 0 2.258958 6.940513 7.350190 23 6 0 1.041496 5.497559 8.870038 24 6 0 1.310500 6.747778 9.347451 25 6 0 0.937056 7.290335 10.666671 26 6 0 0.278100 6.507940 11.620846 27 6 0 -0.067306 7.033194 12.853130 28 6 0 0.244815 8.362014 13.155092 29 6 0 0.904096 9.152624 12.210639 30 6 0 1.244801 8.617660 10.980131 31 6 0 -0.110530 8.910272 14.432023 32 1 0 4.510682 5.444788 0.515033 33 1 0 5.903306 8.892274 2.386418 34 1 0 0.827909 6.478335 4.636173 35 1 0 -0.574883 10.420894 4.506640 36 1 0 3.610596 8.437761 6.691704 37 1 0 0.516157 4.688447 9.354393 38 1 0 0.031542 5.474568 11.405535 39 1 0 -0.577494 6.419544 13.586495 40 1 0 1.145812 10.182857 12.445401 41 1 0 1.755459 9.223163 10.242094 42 1 0 5.251872 8.282380 4.804782 43 1 0 5.583948 6.553077 5.049797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218368 0.000000 3 F 5.969757 5.276452 0.000000 4 O 2.844270 4.942917 4.201184 0.000000 5 H 3.741277 5.170662 4.307263 0.981274 0.000000 6 N 7.589881 7.086841 4.046100 4.788924 4.064321 7 N 5.581893 6.126625 4.044492 2.738484 1.906447 8 N 5.633514 6.235510 2.971412 2.934371 2.477742 9 N 2.563391 5.677320 5.379077 4.199828 5.166371 10 N 9.356814 11.821502 12.321450 11.744701 12.724140 11 C 6.830298 6.646102 4.508557 3.997277 3.125306 12 C 6.898492 6.812622 2.994245 4.224438 3.717104 13 C 4.677964 6.148045 2.759691 2.414130 2.472397 14 C 3.359906 4.914213 2.964900 1.380209 1.915795 15 C 3.708653 3.696994 2.424991 2.484036 2.968274 16 C 3.604575 2.336848 3.596021 2.817347 3.214977 17 C 4.710615 1.342362 3.981875 4.140263 4.435254 18 C 5.629643 2.405208 3.562447 5.053930 5.379175 19 C 5.814417 3.568567 2.343606 4.846165 5.136091 20 C 5.124531 4.060895 1.355043 3.793301 4.079005 21 C 2.870548 4.867096 3.273002 2.402180 3.219507 22 C 1.744326 5.042340 4.700583 2.906764 3.875380 23 C 1.715913 6.063517 7.091469 4.511582 5.438221 24 C 2.544900 6.217148 6.698477 4.942620 5.918361 25 C 3.991260 7.245541 7.752198 6.396106 7.374573 26 C 4.710624 8.117058 9.087104 7.369013 8.333650 27 C 6.084294 9.205437 10.130120 8.698885 9.670204 28 C 6.771834 9.514461 10.021768 9.166220 10.145869 29 C 6.299666 8.789295 8.833852 8.411588 9.382028 30 C 4.983749 7.643021 7.621788 7.028303 7.998151 31 C 8.202155 10.775291 11.278807 10.592597 11.572182 32 H 7.343954 6.962151 5.486162 4.580629 3.628360 33 H 7.404250 7.239268 2.698367 4.914016 4.560563 34 H 3.022842 2.588260 4.469094 2.447050 2.850900 35 H 6.247468 2.680203 4.492989 6.022488 6.399660 36 H 3.736427 5.609346 3.085249 3.329325 4.065477 37 H 2.446415 6.671222 8.125232 5.281389 6.152063 38 H 4.437052 8.116380 9.423045 7.230922 8.162946 39 H 6.782650 9.962348 11.144303 9.495188 10.453822 40 H 7.123313 9.270527 8.975105 9.024110 9.976892 41 H 4.913296 7.225516 6.696427 6.571144 7.513907 42 H 5.279089 6.486486 2.222149 3.351134 3.507648 43 H 4.676399 6.979372 3.801256 2.606241 2.690654 6 7 8 9 10 6 N 0.000000 7 N 2.248641 0.000000 8 N 2.185211 1.355104 0.000000 9 N 8.206530 6.633970 6.149270 0.000000 10 N 15.709634 14.235706 13.658501 7.611212 0.000000 11 C 1.352767 1.319533 2.090878 7.839111 15.440198 12 C 1.319149 2.198323 1.341361 7.206252 14.606295 13 C 3.609321 2.432032 1.453024 4.882700 12.303829 14 C 4.483341 2.898641 2.443805 3.775280 11.366503 15 C 4.980091 3.824404 3.323774 3.617448 10.991784 16 C 5.603723 4.330735 4.245957 4.051067 11.169059 17 C 6.216153 5.304976 5.188433 4.849340 11.420315 18 C 6.505384 5.979270 5.563662 5.113767 11.275344 19 C 5.742567 5.452256 4.777912 5.061810 11.472051 20 C 4.829454 4.354590 3.568271 4.541838 11.492162 21 C 5.804786 4.367165 3.777136 2.407461 9.941480 22 C 7.095817 5.406805 5.046644 1.298540 8.870043 23 C 9.184227 7.243506 7.166789 2.301765 7.770722 24 C 9.314494 7.569961 7.249917 1.377107 6.862201 25 C 10.647259 8.982180 8.575230 2.457230 5.387849 26 C 11.821336 10.040778 9.744912 3.741878 4.827103 27 C 13.057247 11.340443 10.975563 4.876776 3.506117 28 C 13.242121 11.693270 11.177473 5.071501 2.591436 29 C 12.212620 10.805647 10.180578 4.217128 3.508165 30 C 10.884766 9.434568 8.843435 2.833040 4.829710 31 C 14.602459 13.098066 12.545102 6.472087 1.157070 32 H 2.148584 2.100121 3.132196 8.600503 16.210378 33 H 2.146464 3.227306 2.130429 7.348434 14.522044 34 H 5.889440 4.294827 4.493400 4.148667 11.267895 35 H 7.551577 7.062942 6.644046 5.529927 11.009302 36 H 6.067845 4.913144 4.058833 2.554953 9.686254 37 H 10.035495 8.012622 8.053864 3.344278 7.738767 38 H 11.857848 9.953668 9.800217 4.101575 5.628015 39 H 13.964944 12.177667 11.881776 5.842611 3.485583 40 H 12.535179 11.281550 10.550929 4.846396 3.489157 41 H 10.109888 8.807583 8.109779 2.451286 5.648228 42 H 3.933021 3.307919 2.066825 4.950815 12.109543 43 H 4.152517 2.770337 2.082228 5.049812 12.330021 11 12 13 14 15 11 C 0.000000 12 C 2.089966 0.000000 13 C 3.480557 2.541151 0.000000 14 C 4.075738 3.610193 1.516139 0.000000 15 C 4.748515 4.147538 2.688478 1.558161 0.000000 16 C 5.153477 5.059487 3.900181 2.590436 1.483723 17 C 5.908267 5.761650 4.991172 3.821413 2.455343 18 C 6.492038 5.910959 5.304216 4.363922 2.818576 19 C 5.941196 4.987303 4.491120 3.864096 2.422904 20 C 4.984012 3.929944 3.168303 2.666634 1.473652 21 C 5.514686 4.809096 2.595992 1.471401 1.576106 22 C 6.628903 6.181076 3.869319 2.619497 2.689096 23 C 8.498953 8.396914 6.063796 4.791501 4.901595 24 C 8.812067 8.385762 6.017381 4.834618 4.750663 25 C 10.215650 9.658073 7.288908 6.184715 5.986731 26 C 11.294748 10.882486 8.483009 7.339561 7.202678 27 C 12.588198 12.072620 9.678250 8.584196 8.376614 28 C 12.910135 12.179160 9.842158 8.843033 8.525749 29 C 11.985336 11.105116 8.839741 7.917255 7.532546 30 C 10.620974 9.802526 7.516195 6.550010 6.204782 31 C 14.307723 13.514904 11.197360 10.235489 9.882627 32 H 1.080469 3.133791 4.463160 4.899204 5.536051 33 H 3.147853 1.079836 2.883735 4.047591 4.417666 34 H 5.199877 5.465510 4.172771 2.767806 2.221937 35 H 7.560363 6.962867 6.334110 5.356737 3.801091 36 H 5.993229 4.922202 2.756490 2.181295 2.207944 37 H 9.261986 9.314109 7.004444 5.732038 5.879271 38 H 11.216850 11.000882 8.600916 7.404993 7.374816 39 H 13.435855 13.013287 10.601458 9.482759 9.313511 40 H 12.418735 11.381494 9.210309 8.389691 7.930947 41 H 9.949330 8.987312 6.786971 5.912860 5.498718 42 H 4.146310 2.668696 1.085648 2.172394 2.890662 43 H 3.887906 3.187086 1.093252 2.118672 3.547972 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412778 1.451230 0.000000 19 C 2.753382 2.364670 1.342921 0.000000 20 C 2.439974 2.730167 2.352958 1.327763 0.000000 21 C 2.641779 3.734306 4.059712 3.632873 2.647746 22 C 3.128122 4.172732 4.686590 4.607381 3.886703 23 C 4.790110 5.656501 6.386788 6.666254 6.162349 24 C 4.884385 5.635105 6.061765 6.220551 5.790644 25 C 6.137225 6.716093 6.954641 7.133769 6.849813 26 C 7.199434 7.756382 8.104989 8.402104 8.148056 27 C 8.405360 8.861642 9.076804 9.370401 9.205272 28 C 8.695228 9.062468 9.054508 9.247605 9.157002 29 C 7.845107 8.195931 8.045794 8.116703 8.028474 30 C 6.538754 6.988753 6.935642 6.982678 6.796292 31 C 10.057048 10.353576 10.262052 10.457724 10.434363 32 H 5.712739 6.405989 7.117320 6.711986 5.849958 33 H 5.494599 6.094563 5.990095 4.894989 3.895461 34 H 1.081341 2.107192 3.397246 3.834325 3.427683 35 H 3.302627 2.190176 1.088156 2.157919 3.323712 36 H 3.480820 4.386745 4.374359 3.697562 2.720663 37 H 5.621139 6.436070 7.254300 7.636096 7.173241 38 H 7.242295 7.864212 8.395571 8.767239 8.460050 39 H 9.260826 9.712798 9.998910 10.355861 10.197282 40 H 8.342355 8.612213 8.284170 8.265299 8.244779 41 H 5.995185 6.429859 6.232797 6.136620 5.938794 42 H 4.294281 5.224980 5.239463 4.222171 2.925571 43 H 4.685452 5.878153 6.282438 5.517276 4.194778 21 22 23 24 25 21 C 0.000000 22 C 1.477043 0.000000 23 C 3.889077 2.423689 0.000000 24 C 3.614212 2.219408 1.365040 0.000000 25 C 4.861333 3.587318 2.540245 1.474507 0.000000 26 C 6.100983 4.727517 3.028297 2.508325 1.398862 27 C 7.279986 5.975153 4.410515 3.777512 2.419808 28 C 7.443667 6.306689 5.215505 4.270781 2.796414 29 C 6.472013 5.509361 4.953584 3.761156 2.419306 30 C 5.113982 4.125265 3.772115 2.483227 1.398125 31 C 8.819424 7.723133 6.626421 5.705136 4.230781 32 H 6.348442 7.350294 9.046775 9.484227 10.919368 33 H 5.014037 6.459851 8.786274 8.610965 9.787361 34 H 2.967325 3.102804 4.351224 4.743589 6.085898 35 H 4.877162 5.313142 6.774300 6.362382 7.073354 36 H 1.084870 2.121859 4.471041 3.898651 4.925928 37 H 4.931407 3.482238 1.079464 2.207232 2.944325 38 H 6.306233 4.853473 2.729337 2.737244 2.159372 39 H 8.227074 6.870835 5.071110 4.652070 3.402574 40 H 6.925337 6.141097 5.894584 4.628627 3.402079 41 H 4.447704 3.718483 4.033907 2.669440 2.141466 42 H 2.762728 4.151775 6.481419 6.206871 7.345987 43 H 3.050934 4.061708 6.028452 6.063835 7.327102 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406784 1.397985 0.000000 29 C 2.781022 2.418347 1.397036 0.000000 30 C 2.407477 2.782137 2.407443 1.384347 0.000000 31 C 3.718192 2.453201 1.434367 2.454128 3.719960 32 H 11.932481 13.255552 13.655729 12.788382 11.412772 33 H 11.072608 12.192476 12.176372 11.026115 9.779008 34 H 7.006341 8.284181 8.744154 8.033066 6.707929 35 H 8.163988 9.022086 8.927856 7.946539 6.961967 36 H 6.255092 7.311836 7.287634 6.188281 4.901016 37 H 2.916167 4.251991 5.292828 5.313898 4.314239 38 H 1.083977 2.129465 3.382866 3.864924 3.395879 39 H 2.145608 1.083827 2.153019 3.399679 3.865955 40 H 3.864950 3.399747 2.151959 1.083937 2.146313 41 H 3.384669 3.864706 3.392519 2.145918 1.082638 42 H 8.622399 9.727796 9.736767 8.631755 7.369122 43 H 8.445871 9.646719 9.872913 8.940711 7.632795 31 32 33 34 35 31 C 0.000000 32 H 15.068105 0.000000 33 H 13.463400 4.162529 0.000000 34 H 10.136748 5.622707 6.053773 0.000000 35 H 10.050414 8.158280 6.985625 4.186690 0.000000 36 H 8.601313 6.922377 4.898835 3.975916 5.121089 37 H 6.633164 9.729469 9.759417 5.055936 7.586305 38 H 4.580817 11.775679 11.291714 6.889557 8.510501 39 H 2.671460 14.060683 13.174099 9.060181 9.922428 40 H 2.672926 13.270468 11.201897 8.649195 8.126584 41 H 4.597316 10.792733 8.889644 6.310371 6.305592 42 H 11.037815 5.196464 2.577756 4.780633 6.213952 43 H 11.225400 4.790020 3.559132 4.774577 7.292888 36 37 38 39 40 36 H 0.000000 37 H 5.542817 0.000000 38 H 6.618938 2.249448 0.000000 39 H 8.315735 4.701431 2.453669 0.000000 40 H 6.498119 6.335561 4.948829 4.293531 0.000000 41 H 4.082115 4.784092 4.286893 4.948532 2.479363 42 H 2.505674 7.486141 8.871617 10.703744 8.879786 43 H 3.184652 6.905715 8.508102 10.528837 9.357741 41 42 43 41 H 0.000000 42 H 6.532560 0.000000 43 H 6.981879 1.777862 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183554 0.0636792 0.0615105 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432201182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000058 -0.000050 0.000033 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2305 1640. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3287 1789. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000440 -0.000001009 -0.000000071 2 9 0.000003466 0.000002826 0.000000480 3 9 0.000003802 0.000000032 -0.000000684 4 8 0.000000765 -0.000002441 -0.000000154 5 1 -0.000000763 0.000000785 0.000000789 6 7 0.000000186 0.000001266 0.000002976 7 7 -0.000000725 -0.000001856 -0.000002774 8 7 -0.000000396 0.000003610 0.000004171 9 7 0.000000439 -0.000000091 -0.000000941 10 7 -0.000000127 0.000000803 0.000001805 11 6 -0.000000632 -0.000003119 0.000000792 12 6 0.000001919 -0.000001278 -0.000003799 13 6 0.000001330 -0.000001603 -0.000001604 14 6 -0.000003908 0.000003133 0.000000634 15 6 0.000004340 -0.000001130 -0.000002779 16 6 0.000000242 0.000001611 0.000000424 17 6 -0.000004688 -0.000003151 -0.000001105 18 6 0.000003321 0.000003060 0.000000797 19 6 0.000001290 -0.000000040 -0.000000352 20 6 -0.000004701 -0.000000219 0.000001960 21 6 -0.000000231 -0.000001248 0.000000301 22 6 -0.000000302 0.000001749 0.000000819 23 6 -0.000000303 -0.000000141 -0.000001834 24 6 -0.000000908 -0.000000239 0.000000880 25 6 -0.000000212 -0.000000742 -0.000000421 26 6 -0.000000772 0.000000515 -0.000000695 27 6 -0.000000501 0.000000164 0.000000276 28 6 -0.000000055 0.000000260 0.000000626 29 6 0.000000347 -0.000000045 -0.000000547 30 6 0.000000526 0.000000413 0.000000765 31 6 -0.000000251 -0.000000973 -0.000002323 32 1 -0.000000365 -0.000000326 -0.000000075 33 1 0.000000161 -0.000000435 0.000001083 34 1 -0.000000188 0.000000578 -0.000000350 35 1 0.000000434 0.000000406 0.000000088 36 1 0.000000000 -0.000000508 0.000000440 37 1 -0.000000841 0.000000667 0.000000277 38 1 -0.000001194 0.000000391 -0.000000297 39 1 -0.000000698 0.000000282 -0.000000319 40 1 0.000000392 -0.000000201 0.000000193 41 1 0.000000149 -0.000000266 -0.000000028 42 1 0.000000504 -0.000000470 0.000000686 43 1 -0.000000412 -0.000001021 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004701 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003616 RMS 0.000000660 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= -9.10D-10 DEPred=-6.81D-10 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.50D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00304 0.00745 0.01033 0.01130 Eigenvalues --- 0.01454 0.01529 0.01619 0.01747 0.01803 Eigenvalues --- 0.01862 0.01888 0.02000 0.02062 0.02114 Eigenvalues --- 0.02119 0.02171 0.02177 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02342 0.02396 Eigenvalues --- 0.02445 0.02534 0.02541 0.02558 0.02641 Eigenvalues --- 0.02823 0.03071 0.04374 0.05187 0.05412 Eigenvalues --- 0.05746 0.05854 0.06376 0.06715 0.06908 Eigenvalues --- 0.08354 0.09049 0.09269 0.11064 0.12815 Eigenvalues --- 0.13343 0.15347 0.15850 0.15981 0.15996 Eigenvalues --- 0.16000 0.16003 0.16009 0.16029 0.16067 Eigenvalues --- 0.16648 0.17400 0.18055 0.20131 0.21277 Eigenvalues --- 0.22036 0.22551 0.22885 0.23055 0.23493 Eigenvalues --- 0.23907 0.24031 0.24283 0.24615 0.24998 Eigenvalues --- 0.25012 0.25593 0.25816 0.25900 0.26987 Eigenvalues --- 0.27807 0.29930 0.30601 0.32102 0.32402 Eigenvalues --- 0.33215 0.33536 0.34366 0.34727 0.34984 Eigenvalues --- 0.35150 0.35340 0.35391 0.35430 0.35449 Eigenvalues --- 0.35474 0.35529 0.35626 0.35776 0.35814 Eigenvalues --- 0.35964 0.36087 0.36339 0.37014 0.40493 Eigenvalues --- 0.42216 0.42727 0.45562 0.46008 0.46093 Eigenvalues --- 0.46949 0.47384 0.48271 0.48849 0.49831 Eigenvalues --- 0.50439 0.51477 0.51769 0.52686 0.53564 Eigenvalues --- 0.54777 0.56211 0.58102 0.58705 0.63400 Eigenvalues --- 0.64968 0.68555 1.33760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.46252897D-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= 1.81622791D-03 Quartic linear search produced a step of 0.30824. Iteration 1 RMS(Cart)= 0.00009129 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 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24261 -0.00000 0.00000 -0.00000 -0.00000 3.24261 R3 2.53670 -0.00000 -0.00000 -0.00001 -0.00001 2.53669 R4 2.56066 0.00000 0.00000 0.00001 0.00001 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49283 -0.00000 -0.00000 -0.00001 -0.00001 2.49282 R9 2.56077 0.00000 0.00000 0.00001 0.00001 2.56078 R10 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00001 2.53481 R12 2.74582 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18654 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00001 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94450 -0.00000 -0.00000 -0.00001 -0.00001 2.94449 R22 2.78055 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00001 -0.00001 2.78479 R25 2.97841 0.00000 0.00000 0.00001 0.00001 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74243 0.00000 0.00000 0.00000 0.00000 2.74243 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50911 -0.00000 -0.00000 -0.00000 -0.00000 2.50911 R32 2.79121 -0.00000 0.00000 -0.00000 -0.00000 2.79121 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64207 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61603 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04835 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55195 A2 1.87153 -0.00000 0.00000 -0.00000 0.00000 1.87154 A3 1.79624 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 -0.00000 -0.00000 1.90634 A6 2.09387 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-0.00000 -0.00000 -3.14090 D112 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000519 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-4.757505D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674058 5.298383 7.287451 2 9 0 -1.137930 7.911311 3.752425 3 9 0 3.819111 9.713977 3.890506 4 8 0 3.131506 5.688384 4.876313 5 1 0 3.392646 5.428541 3.966812 6 7 0 5.362015 7.361259 0.982736 7 7 0 4.546465 5.968562 2.548511 8 7 0 5.012997 7.103038 3.124383 9 7 0 2.002983 7.549881 8.467939 10 7 0 -0.397110 9.351677 15.462483 11 6 0 4.775886 6.175342 1.265635 12 6 0 5.488718 7.918624 2.171615 13 6 0 4.923089 7.276108 4.564256 14 6 0 3.513604 7.003020 5.051555 15 6 0 2.372023 8.053302 4.904736 16 6 0 1.031649 7.535451 4.535058 17 6 0 0.076170 8.370751 4.094181 18 6 0 0.272701 9.803437 4.216086 19 6 0 1.549922 10.217520 4.190044 20 6 0 2.587322 9.407435 4.364725 21 6 0 3.010248 7.631929 6.282865 22 6 0 2.258953 6.940527 7.350186 23 6 0 1.041501 5.497567 8.870030 24 6 0 1.310499 6.747786 9.347447 25 6 0 0.937057 7.290340 10.666669 26 6 0 0.277962 6.507990 11.620785 27 6 0 -0.067431 7.033239 12.853075 28 6 0 0.244840 8.362009 13.155102 29 6 0 0.904256 9.152575 12.210705 30 6 0 1.244948 8.617617 10.980192 31 6 0 -0.110491 8.910261 14.432039 32 1 0 4.510754 5.444731 0.515085 33 1 0 5.903216 8.892335 2.386378 34 1 0 0.827924 6.478299 4.636165 35 1 0 -0.574950 10.420823 4.506612 36 1 0 3.610558 8.437799 6.691697 37 1 0 0.516177 4.688452 9.354395 38 1 0 0.031273 5.474661 11.405420 39 1 0 -0.577729 6.419625 13.586394 40 1 0 1.146086 10.182770 12.445516 41 1 0 1.755708 9.223086 10.242198 42 1 0 5.251858 8.282433 4.804784 43 1 0 5.583959 6.553137 5.049810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218341 0.000000 3 F 5.969755 5.276451 0.000000 4 O 2.844265 4.942937 4.201193 0.000000 5 H 3.741274 5.170709 4.307280 0.981277 0.000000 6 N 7.589857 7.086821 4.046105 4.788906 4.064299 7 N 5.581883 6.126665 4.044518 2.738479 1.906436 8 N 5.633510 6.235515 2.971416 2.934367 2.477733 9 N 2.563394 5.677328 5.379083 4.199823 5.166371 10 N 9.356820 11.821546 12.321463 11.744695 12.724139 11 C 6.830276 6.646122 4.508581 3.997263 3.125287 12 C 6.898483 6.812597 2.994239 4.224430 3.717090 13 C 4.677969 6.148049 2.759694 2.414129 2.472388 14 C 3.359903 4.914215 2.964905 1.380209 1.915798 15 C 3.708648 3.696993 2.424989 2.484042 2.968290 16 C 3.604557 2.336848 3.596021 2.817360 3.215009 17 C 4.710591 1.342357 3.981878 4.140279 4.435294 18 C 5.629618 2.405203 3.562447 5.053942 5.379210 19 C 5.814401 3.568566 2.343608 4.846179 5.136125 20 C 5.124519 4.060887 1.355048 3.793310 4.079028 21 C 2.870547 4.867090 3.273006 2.402179 3.219511 22 C 1.744327 5.042334 4.700586 2.906761 3.875382 23 C 1.715913 6.063495 7.091467 4.511575 5.438216 24 C 2.544902 6.217143 6.698480 4.942614 5.918359 25 C 3.991262 7.245547 7.752203 6.396100 7.374571 26 C 4.710628 8.116967 9.087096 7.369015 8.333653 27 C 6.084298 9.205369 10.130115 8.698884 9.670205 28 C 6.771839 9.514491 10.021775 9.166213 10.145866 29 C 6.299668 8.789412 8.833871 8.411574 9.382019 30 C 4.983752 7.643141 7.621809 7.028289 7.998144 31 C 8.202159 10.775328 11.278815 10.592589 11.572179 32 H 7.343924 6.962185 5.486192 4.580612 3.628340 33 H 7.404242 7.239215 2.698331 4.914006 4.560548 34 H 3.022824 2.588263 4.469096 2.447065 2.850933 35 H 6.247440 2.680186 4.492994 6.022498 6.399694 36 H 3.736428 5.609336 3.085255 3.329324 4.065479 37 H 2.446418 6.671204 8.125230 5.281385 6.152061 38 H 4.437058 8.116196 9.423028 7.230931 8.162956 39 H 6.782654 9.962224 11.144290 9.495191 10.453826 40 H 7.123316 9.270712 8.975135 9.024093 9.976881 41 H 4.913297 7.225722 6.696462 6.571123 7.513894 42 H 5.279096 6.486493 2.222158 3.351135 3.507644 43 H 4.676406 6.979373 3.801261 2.606228 2.690624 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355107 0.000000 9 N 8.206518 6.633965 6.149263 0.000000 10 N 15.709627 14.235697 13.658490 7.611213 0.000000 11 C 1.352766 1.319532 2.090882 7.839103 15.440191 12 C 1.319145 2.198325 1.341364 7.206248 14.606293 13 C 3.609321 2.432026 1.453021 4.882695 12.303815 14 C 4.483331 2.898643 2.443803 3.775276 11.366499 15 C 4.980067 3.824413 3.323764 3.617463 10.991810 16 C 5.603697 4.330755 4.245954 4.051080 11.169093 17 C 6.216135 5.305011 5.188436 4.849350 11.420355 18 C 6.505375 5.979308 5.563666 5.113770 11.275380 19 C 5.742571 5.452297 4.777921 5.061813 11.472075 20 C 4.829452 4.354620 3.568276 4.541842 11.492179 21 C 5.804778 4.367167 3.777133 2.407460 9.941480 22 C 7.095804 5.406802 5.046640 1.298539 8.870044 23 C 9.184204 7.243494 7.166783 2.301765 7.770728 24 C 9.314479 7.569953 7.249911 1.377107 6.862205 25 C 10.647246 8.982171 8.575222 2.457229 5.387852 26 C 11.821327 10.040779 9.744921 3.741881 4.827103 27 C 13.057237 11.340441 10.975567 4.876777 3.506117 28 C 13.242110 11.693260 11.177462 5.071500 2.591438 29 C 12.212605 10.805629 10.180550 4.217123 3.508170 30 C 10.884751 9.434550 8.843409 2.833036 4.829714 31 C 14.602448 13.098056 12.545089 6.472086 1.157071 32 H 2.148586 2.100119 3.132199 8.600492 16.210370 33 H 2.146463 3.227307 2.130429 7.348427 14.522040 34 H 5.889409 4.294842 4.493397 4.148680 11.267927 35 H 7.551569 7.062980 6.644051 5.529933 11.009351 36 H 6.067848 4.913150 4.058836 2.554942 9.686241 37 H 10.035473 8.012612 8.053860 3.344275 7.738767 38 H 11.857842 9.953679 9.800242 4.101582 5.628013 39 H 13.964936 12.177670 11.881790 5.842613 3.485580 40 H 12.535164 11.281526 10.550890 4.846390 3.489163 41 H 10.109871 8.807557 8.109736 2.451276 5.648233 42 H 3.933033 3.307922 2.066827 4.950811 12.109529 43 H 4.152519 2.770310 2.082224 5.049801 12.329995 11 12 13 14 15 11 C 0.000000 12 C 2.089967 0.000000 13 C 3.480554 2.541160 0.000000 14 C 4.075733 3.610188 1.516142 0.000000 15 C 4.748510 4.147514 2.688474 1.558158 0.000000 16 C 5.153478 5.059461 3.900182 2.590435 1.483723 17 C 5.908284 5.761628 4.991176 3.821415 2.455344 18 C 6.492064 5.910940 5.304217 4.363920 2.818574 19 C 5.941230 4.987293 4.491124 3.864099 2.422906 20 C 4.984033 3.929934 3.168307 2.666636 1.473649 21 C 5.514682 4.809093 2.595994 1.471400 1.576111 22 C 6.628893 6.181072 3.869320 2.619496 2.689104 23 C 8.498931 8.396905 6.063796 4.791496 4.901594 24 C 8.812053 8.385757 6.017378 4.834614 4.750671 25 C 10.215638 9.658069 7.288902 6.184711 5.986744 26 C 11.294738 10.882494 8.483031 7.339565 7.202666 27 C 12.588188 12.072625 9.678264 8.584197 8.376608 28 C 12.910124 12.179155 9.842145 8.843028 8.525769 29 C 11.985324 11.105100 8.839702 7.917241 7.532591 30 C 10.620962 9.802510 7.516156 6.549997 6.204830 31 C 14.307713 13.514898 11.197344 10.235483 9.882649 32 H 1.080469 3.133792 4.463155 4.899198 5.536051 33 H 3.147854 1.079835 2.883746 4.047583 4.417627 34 H 5.199870 5.465486 4.172774 2.767807 2.221938 35 H 7.560389 6.962850 6.334113 5.356736 3.801093 36 H 5.993233 4.922211 2.756495 2.181297 2.207948 37 H 9.261965 9.314102 7.004447 5.732035 5.879273 38 H 11.216842 11.000900 8.600965 7.405005 7.374781 39 H 13.435846 13.013298 10.601487 9.482764 9.313491 40 H 12.418723 11.381470 9.210249 8.389673 7.931010 41 H 9.949316 8.987285 6.786902 5.912839 5.498794 42 H 4.146318 2.668714 1.085649 2.172400 2.890665 43 H 3.887891 3.187104 1.093252 2.118671 3.547968 16 17 18 19 20 16 C 0.000000 17 C 1.343517 0.000000 18 C 2.412779 1.451232 0.000000 19 C 2.753386 2.364676 1.342921 0.000000 20 C 2.439970 2.730164 2.352952 1.327762 0.000000 21 C 2.641778 3.734302 4.059702 3.632868 2.647744 22 C 3.128123 4.172727 4.686580 4.607375 3.886700 23 C 4.790099 5.656482 6.386765 6.666238 6.162338 24 C 4.884389 5.635103 6.061756 6.220545 5.790641 25 C 6.137237 6.716101 6.954642 7.133769 6.849815 26 C 7.199392 7.756311 8.104910 8.402048 8.148026 27 C 8.405332 8.861591 9.076744 9.370357 9.205249 28 C 8.695253 9.062495 9.054529 9.247617 9.157012 29 C 7.845181 8.196032 8.045895 8.116772 8.028516 30 C 6.538832 6.988858 6.935745 6.982751 6.796336 31 C 10.057078 10.353609 10.262081 10.457741 10.434376 32 H 5.712747 6.406018 7.117360 6.712032 5.849986 33 H 5.494554 6.094515 5.990044 4.894946 3.895425 34 H 1.081341 2.107192 3.397246 3.834329 3.427681 35 H 3.302626 2.190172 1.088157 2.157922 3.323711 36 H 3.480818 4.386740 4.374346 3.697553 2.720662 37 H 5.621132 6.436053 7.254279 7.636082 7.173232 38 H 7.242201 7.864068 8.395422 8.767135 8.459993 39 H 9.260769 9.712702 9.998804 10.355785 10.197241 40 H 8.342466 8.612371 8.284336 8.265417 8.244847 41 H 5.995316 6.430042 6.232988 6.136759 5.938877 42 H 4.294287 5.224989 5.239468 4.222180 2.925582 43 H 4.685450 5.878154 6.282436 5.517278 4.194781 21 22 23 24 25 21 C 0.000000 22 C 1.477043 0.000000 23 C 3.889074 2.423685 0.000000 24 C 3.614210 2.219406 1.365041 0.000000 25 C 4.861331 3.587316 2.540247 1.474507 0.000000 26 C 6.100985 4.727518 3.028300 2.508327 1.398862 27 C 7.279987 5.975153 4.410518 3.777513 2.419808 28 C 7.443664 6.306688 5.215510 4.270783 2.796416 29 C 6.472005 5.509356 4.953588 3.761155 2.419307 30 C 5.113976 4.125261 3.772120 2.483228 1.398127 31 C 8.819421 7.723131 6.626425 5.705137 4.230782 32 H 6.348436 7.350281 9.046747 9.484208 10.919352 33 H 5.014030 6.459845 8.786266 8.610959 9.787356 34 H 2.967326 3.102807 4.351215 4.743594 6.085910 35 H 4.877156 5.313133 6.774274 6.362374 7.073358 36 H 1.084869 2.121855 4.471035 3.898643 4.925918 37 H 4.931404 3.482236 1.079464 2.207228 2.944320 38 H 6.306241 4.853478 2.729338 2.737247 2.159372 39 H 8.227077 6.870836 5.071112 4.652071 3.402574 40 H 6.925328 6.141091 5.894588 4.628626 3.402080 41 H 4.447692 3.718476 4.033910 2.669438 2.141465 42 H 2.762733 4.151779 6.481421 6.206870 7.345982 43 H 3.050935 4.061707 6.028452 6.063829 7.327091 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406784 1.397985 0.000000 29 C 2.781021 2.418346 1.397036 0.000000 30 C 2.407477 2.782136 2.407444 1.384346 0.000000 31 C 3.718192 2.453200 1.434367 2.454130 3.719960 32 H 11.932461 13.255533 13.655716 12.788373 11.412763 33 H 11.072618 12.192482 12.176366 11.026093 9.778986 34 H 7.006302 8.284156 8.744178 8.033134 6.708001 35 H 8.163895 9.022015 8.927886 7.946669 6.962099 36 H 6.255100 7.311838 7.287620 6.188249 4.900983 37 H 2.916160 4.251987 5.292827 5.313897 4.314239 38 H 1.083977 2.129463 3.382865 3.864923 3.395879 39 H 2.145607 1.083827 2.153019 3.399678 3.865955 40 H 3.864949 3.399746 2.151959 1.083938 2.146312 41 H 3.384668 3.864705 3.392519 2.145918 1.082637 42 H 8.622422 9.727812 9.736754 8.631713 7.369080 43 H 8.445908 9.646743 9.872890 8.940644 7.632727 31 32 33 34 35 31 C 0.000000 32 H 15.068093 0.000000 33 H 13.463393 4.162530 0.000000 34 H 10.136776 5.622704 6.053734 0.000000 35 H 10.050454 8.158319 6.985578 4.186686 0.000000 36 H 8.601298 6.922380 4.898842 3.975916 5.121080 37 H 6.633163 9.729441 9.759410 5.055931 7.586280 38 H 4.580815 11.775655 11.291737 6.889467 8.510322 39 H 2.671459 14.060661 13.174114 9.060127 9.922300 40 H 2.672927 13.270464 11.201865 8.649295 8.126798 41 H 4.597317 10.792728 8.889608 6.310487 6.305830 42 H 11.037799 5.196471 2.577777 4.780641 6.213961 43 H 11.225374 4.789997 3.559163 4.774575 7.292888 36 37 38 39 40 36 H 0.000000 37 H 5.542812 0.000000 38 H 6.618962 2.249436 0.000000 39 H 8.315745 4.701425 2.453668 0.000000 40 H 6.498076 6.335562 4.948828 4.293530 0.000000 41 H 4.082058 4.784092 4.286893 4.948532 2.479364 42 H 2.505683 7.486144 8.871668 10.703776 8.879721 43 H 3.184659 6.905717 8.508185 10.528888 9.357640 41 42 43 41 H 0.000000 42 H 6.532486 0.000000 43 H 6.981764 1.777862 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183544 0.0636791 0.0615106 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431602159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000072 -0.000056 0.000036 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2511 1764. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3122 2939. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000805 0.000000167 0.000000740 2 9 0.000000225 0.000000963 -0.000000423 3 9 0.000000758 -0.000000574 0.000000459 4 8 0.000000093 -0.000002280 -0.000002134 5 1 -0.000001484 0.000001478 0.000002405 6 7 0.000000691 0.000000638 -0.000000617 7 7 -0.000000139 0.000000178 -0.000001472 8 7 -0.000000541 0.000000948 -0.000000152 9 7 -0.000000296 -0.000000239 -0.000001136 10 7 0.000001112 -0.000000829 -0.000002267 11 6 -0.000000876 -0.000003187 0.000001570 12 6 0.000000757 -0.000001039 0.000001598 13 6 0.000000667 -0.000001238 -0.000000167 14 6 -0.000000475 0.000003318 0.000000194 15 6 0.000001403 -0.000003011 -0.000000809 16 6 -0.000000595 0.000001996 -0.000000199 17 6 0.000000034 -0.000000523 0.000000182 18 6 0.000001593 0.000001589 0.000000512 19 6 0.000000849 0.000000300 -0.000000557 20 6 0.000000905 0.000000859 0.000000306 21 6 -0.000000098 -0.000000933 0.000000579 22 6 0.000000472 0.000001384 -0.000000724 23 6 -0.000000443 0.000000469 -0.000000559 24 6 -0.000000884 -0.000000860 0.000000701 25 6 -0.000000108 0.000000180 0.000000127 26 6 -0.000000555 0.000000399 -0.000001279 27 6 -0.000000627 0.000000484 0.000000714 28 6 0.000000012 -0.000000100 0.000000307 29 6 0.000000315 0.000000762 0.000000242 30 6 0.000000256 -0.000001134 0.000000005 31 6 -0.000001553 0.000000653 0.000001746 32 1 -0.000000194 -0.000000123 -0.000000386 33 1 0.000000372 -0.000000351 0.000000696 34 1 0.000000009 0.000000233 -0.000000364 35 1 0.000000972 0.000000915 0.000000324 36 1 0.000000299 -0.000000249 0.000000049 37 1 -0.000000940 -0.000000033 -0.000000007 38 1 -0.000001198 0.000000173 -0.000000317 39 1 -0.000000674 0.000000268 -0.000000340 40 1 0.000000388 -0.000000318 0.000000122 41 1 0.000000274 0.000000009 -0.000000079 42 1 0.000000075 -0.000000526 0.000000385 43 1 -0.000000047 -0.000000819 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003018 RMS 0.000000458 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= -5.97D-10 DEPred=-4.76D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.13D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00285 0.00661 0.00985 0.01110 Eigenvalues --- 0.01455 0.01546 0.01569 0.01751 0.01803 Eigenvalues --- 0.01863 0.01887 0.02004 0.02088 0.02119 Eigenvalues --- 0.02128 0.02171 0.02176 0.02206 0.02209 Eigenvalues --- 0.02233 0.02236 0.02239 0.02344 0.02406 Eigenvalues --- 0.02449 0.02497 0.02534 0.02556 0.02617 Eigenvalues --- 0.02845 0.03105 0.04417 0.05194 0.05336 Eigenvalues --- 0.05690 0.05861 0.06339 0.06643 0.06862 Eigenvalues --- 0.08372 0.08977 0.09270 0.11206 0.12901 Eigenvalues --- 0.13303 0.15585 0.15847 0.15995 0.15996 Eigenvalues --- 0.16000 0.16004 0.16015 0.16033 0.16123 Eigenvalues --- 0.16605 0.17732 0.17948 0.20336 0.21427 Eigenvalues --- 0.22054 0.22613 0.22726 0.22979 0.23507 Eigenvalues --- 0.23866 0.23983 0.24322 0.24663 0.24982 Eigenvalues --- 0.25012 0.25831 0.25918 0.26433 0.26742 Eigenvalues --- 0.27885 0.29986 0.30828 0.32274 0.32421 Eigenvalues --- 0.33333 0.33430 0.34362 0.34729 0.34985 Eigenvalues --- 0.35175 0.35345 0.35385 0.35419 0.35453 Eigenvalues --- 0.35474 0.35524 0.35608 0.35681 0.35830 Eigenvalues --- 0.35964 0.36125 0.36293 0.36626 0.40465 Eigenvalues --- 0.42223 0.42730 0.46005 0.46091 0.46726 Eigenvalues --- 0.47195 0.47638 0.48455 0.48963 0.50322 Eigenvalues --- 0.51016 0.51649 0.52548 0.53022 0.54294 Eigenvalues --- 0.54760 0.56288 0.58398 0.58740 0.63862 Eigenvalues --- 0.64937 0.70803 1.40990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.36203052D-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= 1.51458742D-03 Quartic linear search produced a step of 0.79158. Iteration 1 RMS(Cart)= 0.00018706 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 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24261 -0.00000 -0.00000 -0.00000 -0.00000 3.24261 R3 2.53669 0.00000 -0.00001 0.00000 -0.00001 2.53668 R4 2.56067 -0.00000 0.00001 0.00000 0.00001 2.56068 R5 1.85434 -0.00000 0.00000 -0.00000 0.00000 1.85435 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00001 0.00000 -0.00001 2.49282 R9 2.56078 0.00000 0.00001 0.00000 0.00001 2.56079 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 0.00000 2.53482 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86510 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06595 R21 2.94449 -0.00000 -0.00000 -0.00000 -0.00001 2.94448 R22 2.78054 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78479 0.00000 -0.00001 -0.00000 -0.00001 2.78479 R25 2.97842 0.00000 0.00001 0.00000 0.00001 2.97843 R26 2.53888 -0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74243 0.00000 0.00000 0.00000 0.00000 2.74243 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50911 -0.00000 -0.00000 -0.00000 -0.00000 2.50911 R32 2.79121 -0.00000 -0.00000 0.00000 -0.00000 2.79121 R33 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61603 0.00000 -0.00000 0.00000 -0.00000 2.61603 R46 2.04835 -0.00000 0.00000 -0.00000 0.00000 2.04835 R47 2.04589 0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55195 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87154 -0.00000 0.00000 0.00000 0.00000 1.87154 A3 1.79625 0.00000 0.00000 -0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 -0.00000 0.00000 -0.00000 1.90633 A6 2.09386 -0.00000 -0.00001 -0.00000 -0.00001 2.09385 A7 2.28285 -0.00000 0.00001 0.00000 0.00001 2.28287 A8 1.95579 0.00000 -0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 0.00000 -0.00000 0.00000 2.15777 A11 2.12554 0.00000 -0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14497 -0.00000 -0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00001 1.88727 A17 1.90069 -0.00000 -0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 0.00000 1.95766 A19 1.87561 0.00000 -0.00000 0.00000 -0.00000 1.87560 A20 1.90871 -0.00000 0.00000 -0.00000 -0.00000 1.90871 A21 1.96939 0.00000 -0.00000 0.00000 -0.00000 1.96939 A22 2.01223 -0.00000 0.00001 -0.00001 0.00000 2.01223 A23 2.00277 -0.00000 -0.00000 0.00000 0.00000 2.00277 A24 2.12870 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D112 0.00018 -0.00000 -0.00000 -0.00000 -0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001066 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-3.579168D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674065 5.298401 7.287453 2 9 0 -1.137947 7.911156 3.752366 3 9 0 3.819024 9.714006 3.890465 4 8 0 3.131563 5.688406 4.876331 5 1 0 3.392764 5.428547 3.966851 6 7 0 5.361976 7.361276 0.982742 7 7 0 4.546616 5.968536 2.548579 8 7 0 5.013016 7.103093 3.124404 9 7 0 2.002964 7.549905 8.467936 10 7 0 -0.396997 9.351646 15.462539 11 6 0 4.775992 6.175299 1.265693 12 6 0 5.488619 7.918704 2.171596 13 6 0 4.923086 7.276196 4.564269 14 6 0 3.513605 7.003059 5.051561 15 6 0 2.371990 8.053292 4.904704 16 6 0 1.031640 7.535384 4.535021 17 6 0 0.076130 8.370640 4.094128 18 6 0 0.272609 9.803336 4.216020 19 6 0 1.549813 10.217474 4.189984 20 6 0 2.587238 9.407425 4.364682 21 6 0 3.010212 7.631969 6.282854 22 6 0 2.258937 6.940555 7.350182 23 6 0 1.041508 5.497579 8.870032 24 6 0 1.310492 6.747802 9.347447 25 6 0 0.937058 7.290349 10.666674 26 6 0 0.277680 6.508093 11.620672 27 6 0 -0.067682 7.033332 12.852975 28 6 0 0.244897 8.362000 13.155132 29 6 0 0.904585 9.152475 12.210849 30 6 0 1.245247 8.617528 10.980324 31 6 0 -0.110404 8.910240 14.432082 32 1 0 4.510943 5.444625 0.515174 33 1 0 5.902997 8.892475 2.386319 34 1 0 0.827956 6.478224 4.636137 35 1 0 -0.575075 10.420689 4.506528 36 1 0 3.610483 8.437870 6.691682 37 1 0 0.516219 4.688451 9.354413 38 1 0 0.030727 5.474851 11.405197 39 1 0 -0.578202 6.419791 13.586199 40 1 0 1.146650 10.182593 12.445760 41 1 0 1.756214 9.222927 10.242416 42 1 0 5.251815 8.282538 4.804781 43 1 0 5.583978 6.553260 5.049844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218308 0.000000 3 F 5.969753 5.276448 0.000000 4 O 2.844278 4.942937 4.201189 0.000000 5 H 3.741291 5.170754 4.307283 0.981278 0.000000 6 N 7.589830 7.086761 4.046096 4.788869 4.064251 7 N 5.581895 6.126756 4.044576 2.738480 1.906425 8 N 5.633514 6.235516 2.971419 2.934357 2.477708 9 N 2.563393 5.677361 5.379094 4.199826 5.166378 10 N 9.356822 11.821682 12.321487 11.744695 12.724144 11 C 6.830263 6.646158 4.508621 3.997238 3.125254 12 C 6.898464 6.812509 2.994189 4.224398 3.717046 13 C 4.677985 6.148047 2.759689 2.414128 2.472368 14 C 3.359908 4.914213 2.964904 1.380208 1.915799 15 C 3.708641 3.696991 2.424986 2.484037 2.968305 16 C 3.604536 2.336849 3.596020 2.817356 3.215040 17 C 4.710560 1.342353 3.981879 4.140277 4.435332 18 C 5.629584 2.405200 3.562447 5.053937 5.379241 19 C 5.814381 3.568566 2.343611 4.846180 5.136153 20 C 5.124505 4.060882 1.355053 3.793306 4.079045 21 C 2.870548 4.867088 3.273008 2.402180 3.219516 22 C 1.744328 5.042337 4.700589 2.906767 3.875391 23 C 1.715913 6.063488 7.091470 4.511585 5.438231 24 C 2.544902 6.217168 6.698489 4.942621 5.918370 25 C 3.991262 7.245599 7.752216 6.396104 7.374579 26 C 4.710630 8.116823 9.087084 7.369035 8.333675 27 C 6.084300 9.205277 10.130108 8.698899 9.670223 28 C 6.771840 9.514596 10.021794 9.166215 10.145872 29 C 6.299668 8.789696 8.833916 8.411562 9.382014 30 C 4.983752 7.643425 7.621856 7.028277 7.998139 31 C 8.202160 10.775451 11.278836 10.592589 11.572183 32 H 7.343910 6.962266 5.486251 4.580590 3.628313 33 H 7.404212 7.239059 2.698206 4.913966 4.560499 34 H 3.022807 2.588266 4.469094 2.447061 2.850965 35 H 6.247399 2.680175 4.492998 6.022492 6.399724 36 H 3.736432 5.609331 3.085260 3.329327 4.065480 37 H 2.446420 6.671209 8.125236 5.281398 6.152080 38 H 4.437061 8.115862 9.422995 7.230968 8.162992 39 H 6.782657 9.962016 11.144269 9.495214 10.453851 40 H 7.123316 9.271133 8.975201 9.024071 9.976867 41 H 4.913295 7.226179 6.696539 6.571096 7.513876 42 H 5.279113 6.486491 2.222153 3.351136 3.507629 43 H 4.676429 6.979371 3.801255 2.606227 2.690590 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355111 0.000000 9 N 8.206501 6.633979 6.149259 0.000000 10 N 15.709610 14.235698 13.658470 7.611213 0.000000 11 C 1.352767 1.319531 2.090883 7.839102 15.440189 12 C 1.319142 2.198327 1.341367 7.206227 14.606265 13 C 3.609321 2.432018 1.453019 4.882688 12.303782 14 C 4.483311 2.898666 2.443803 3.775274 11.366492 15 C 4.980029 3.824465 3.323758 3.617485 10.991855 16 C 5.603643 4.330822 4.245948 4.051111 11.169174 17 C 6.216085 5.305099 5.188438 4.849380 11.420463 18 C 6.505337 5.979397 5.563668 5.113792 11.275486 19 C 5.742548 5.452386 4.777929 5.061833 11.472150 20 C 4.829432 4.354693 3.568282 4.541855 11.492223 21 C 5.804761 4.367191 3.777134 2.407460 9.941477 22 C 7.095783 5.406818 5.046639 1.298539 8.870044 23 C 9.184179 7.243504 7.166784 2.301765 7.770732 24 C 9.314460 7.569964 7.249909 1.377108 6.862206 25 C 10.647228 8.982180 8.575216 2.457229 5.387854 26 C 11.821316 10.040807 9.744947 3.741887 4.827103 27 C 13.057226 11.340463 10.975584 4.876781 3.506116 28 C 13.242093 11.693264 11.177446 5.071500 2.591438 29 C 12.212580 10.805615 10.180504 4.217116 3.508172 30 C 10.884726 9.434538 8.843363 2.833028 4.829715 31 C 14.602430 13.098057 12.545070 6.472084 1.157072 32 H 2.148587 2.100117 3.132200 8.600499 16.210379 33 H 2.146463 3.227308 2.130428 7.348389 14.521994 34 H 5.889347 4.294893 4.493387 4.148714 11.268010 35 H 7.551533 7.063069 6.644055 5.529958 11.009484 36 H 6.067847 4.913172 4.058842 2.554932 9.686218 37 H 10.035449 8.012621 8.053862 3.344275 7.738769 38 H 11.857841 9.953726 9.800302 4.101594 5.628011 39 H 13.964929 12.177703 11.881826 5.842619 3.485579 40 H 12.535134 11.281500 10.550819 4.846381 3.489165 41 H 10.109838 8.807527 8.109658 2.451259 5.648236 42 H 3.933044 3.307924 2.066829 4.950807 12.109495 43 H 4.152528 2.770262 2.082218 5.049783 12.329933 11 12 13 14 15 11 C 0.000000 12 C 2.089966 0.000000 13 C 3.480548 2.541167 0.000000 14 C 4.075733 3.610164 1.516144 0.000000 15 C 4.748525 4.147454 2.688469 1.558154 0.000000 16 C 5.153495 5.059386 3.900178 2.590432 1.483723 17 C 5.908322 5.761547 4.991175 3.821413 2.455344 18 C 6.492114 5.910861 5.304211 4.363914 2.818571 19 C 5.941286 4.987227 4.491122 3.864099 2.422908 20 C 4.984076 3.929877 3.168305 2.666634 1.473646 21 C 5.514687 4.809071 2.595996 1.471399 1.576115 22 C 6.628890 6.181050 3.869322 2.619495 2.689112 23 C 8.498920 8.396886 6.063804 4.791499 4.901600 24 C 8.812048 8.385738 6.017377 4.834615 4.750689 25 C 10.215634 9.658048 7.288893 6.184709 5.986769 26 C 11.294740 10.882497 8.483077 7.339579 7.202638 27 C 12.588189 12.072623 9.678295 8.584206 8.376594 28 C 12.910122 12.179130 9.842121 8.843022 8.525807 29 C 11.985316 11.105052 8.839624 7.917221 7.532678 30 C 10.620955 9.802462 7.516078 6.549976 6.204923 31 C 14.307710 13.514871 11.197314 10.235475 9.882690 32 H 1.080469 3.133791 4.463147 4.899204 5.536085 33 H 3.147854 1.079835 2.883756 4.047543 4.417523 34 H 5.199869 5.465412 4.172771 2.767805 2.221938 35 H 7.560440 6.962774 6.334109 5.356730 3.801092 36 H 5.993245 4.922206 2.756501 2.181299 2.207952 37 H 9.261954 9.314085 7.004455 5.732040 5.879282 38 H 11.216850 11.000928 8.601065 7.405036 7.374706 39 H 13.435849 13.013310 10.601548 9.482781 9.313448 40 H 12.418713 11.381403 9.210131 8.389642 7.931135 41 H 9.949304 8.987213 6.786766 5.912801 5.498945 42 H 4.146324 2.668729 1.085649 2.172404 2.890663 43 H 3.887865 3.187138 1.093252 2.118671 3.547962 16 17 18 19 20 16 C 0.000000 17 C 1.343518 0.000000 18 C 2.412779 1.451234 0.000000 19 C 2.753391 2.364682 1.342921 0.000000 20 C 2.439968 2.730162 2.352946 1.327761 0.000000 21 C 2.641780 3.734300 4.059694 3.632866 2.647742 22 C 3.128131 4.172730 4.686575 4.607375 3.886700 23 C 4.790101 5.656474 6.386750 6.666231 6.162334 24 C 4.884412 5.635123 6.061768 6.220557 5.790650 25 C 6.137276 6.716144 6.954677 7.133796 6.849833 26 C 7.199321 7.756195 8.104783 8.401961 8.147979 27 C 8.405291 8.861516 9.076657 9.370297 9.205218 28 C 8.695319 9.062579 9.054609 9.247674 9.157046 29 C 7.845347 8.196265 8.046136 8.116947 8.028615 30 C 6.539005 6.989097 6.935991 6.982930 6.796440 31 C 10.057152 10.353707 10.262175 10.457809 10.434415 32 H 5.712792 6.406094 7.117451 6.712123 5.850054 33 H 5.494429 6.094367 5.989888 4.894798 3.895299 34 H 1.081341 2.107192 3.397246 3.834334 3.427679 35 H 3.302624 2.190169 1.088157 2.157925 3.323710 36 H 3.480819 4.386736 4.374334 3.697546 2.720660 37 H 5.621141 6.436055 7.254273 7.636082 7.173232 38 H 7.242026 7.863803 8.395151 8.766950 8.459891 39 H 9.260667 9.712537 9.998626 10.355661 10.197174 40 H 8.342705 8.612720 8.284709 8.265688 8.244999 41 H 5.995596 6.430437 6.233410 6.137073 5.939057 42 H 4.294286 5.224989 5.239462 4.222176 2.925581 43 H 4.685445 5.878151 6.282429 5.517275 4.194778 21 22 23 24 25 21 C 0.000000 22 C 1.477043 0.000000 23 C 3.889075 2.423687 0.000000 24 C 3.614212 2.219408 1.365041 0.000000 25 C 4.861332 3.587316 2.540247 1.474506 0.000000 26 C 6.100993 4.727524 3.028299 2.508328 1.398862 27 C 7.279992 5.975157 4.410519 3.777515 2.419808 28 C 7.443663 6.306688 5.215514 4.270784 2.796417 29 C 6.471996 5.509351 4.953592 3.761155 2.419307 30 C 5.113966 4.125256 3.772125 2.483227 1.398128 31 C 8.819418 7.723131 6.626429 5.705138 4.230783 32 H 6.348448 7.350283 9.046736 9.484208 10.919354 33 H 5.013988 6.459807 8.786236 8.610925 9.787320 34 H 2.967330 3.102821 4.351223 4.743623 6.085954 35 H 4.877148 5.313126 6.774254 6.362386 7.073399 36 H 1.084869 2.121851 4.471036 3.898638 4.925908 37 H 4.931407 3.482239 1.079464 2.207226 2.944318 38 H 6.306258 4.853490 2.729333 2.737250 2.159372 39 H 8.227086 6.870842 5.071111 4.652072 3.402575 40 H 6.925313 6.141084 5.894595 4.628626 3.402081 41 H 4.447672 3.718464 4.033915 2.669435 2.141465 42 H 2.762739 4.151783 6.481432 6.206872 7.345975 43 H 3.050934 4.061706 6.028461 6.063821 7.327069 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418346 1.397036 0.000000 30 C 2.407477 2.782136 2.407444 1.384345 0.000000 31 C 3.718191 2.453199 1.434366 2.454130 3.719960 32 H 11.932458 13.255532 13.655723 12.788385 11.412775 33 H 11.072612 12.192470 12.176323 11.026020 9.778914 34 H 7.006242 8.284126 8.744247 8.033291 6.708164 35 H 8.163739 9.021906 8.927984 7.946969 6.962398 36 H 6.255122 7.311851 7.287600 6.188195 4.900925 37 H 2.916149 4.251981 5.292829 5.313903 4.314245 38 H 1.083977 2.129462 3.382865 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865954 40 H 3.864948 3.399746 2.151958 1.083938 2.146312 41 H 3.384667 3.864704 3.392519 2.145918 1.082637 42 H 8.622473 9.727846 9.736730 8.631631 7.368998 43 H 8.445982 9.646791 9.872843 8.940505 7.632587 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463347 4.162531 0.000000 34 H 10.136852 5.622726 6.053621 0.000000 35 H 10.050572 8.158412 6.985424 4.186684 0.000000 36 H 8.601275 6.922397 4.898820 3.975919 5.121070 37 H 6.633165 9.729428 9.759383 5.055947 7.586268 38 H 4.580813 11.775647 11.291762 6.889305 8.509991 39 H 2.671458 14.060656 13.174120 9.060040 9.922077 40 H 2.672927 13.270482 11.201768 8.649517 8.127265 41 H 4.597318 10.792744 8.889504 6.310739 6.306342 42 H 11.037768 5.196476 2.577794 4.780640 6.213959 43 H 11.225317 4.789959 3.559223 4.774571 7.292882 36 37 38 39 40 36 H 0.000000 37 H 5.542811 0.000000 38 H 6.619016 2.249409 0.000000 39 H 8.315774 4.701415 2.453666 0.000000 40 H 6.497996 6.335571 4.948827 4.293530 0.000000 41 H 4.081953 4.784100 4.286892 4.948531 2.479365 42 H 2.505692 7.486154 8.871774 10.703842 8.879592 43 H 3.184662 6.905724 8.508354 10.528991 9.357431 41 42 43 41 H 0.000000 42 H 6.532338 0.000000 43 H 6.981526 1.777862 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183524 0.0636787 0.0615107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2422639647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000142 -0.000117 0.000076 Rot= 1.000000 0.000002 -0.000002 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2104 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2866 1862. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000982 -0.000000009 0.000000096 2 9 -0.000002003 -0.000000257 -0.000000978 3 9 -0.000001696 -0.000000427 0.000001470 4 8 0.000000100 -0.000002818 -0.000002012 5 1 -0.000001813 0.000001128 0.000002947 6 7 -0.000000822 0.000000073 -0.000002859 7 7 -0.000000331 0.000002176 -0.000000855 8 7 -0.000001417 -0.000000963 -0.000002530 9 7 -0.000000431 -0.000000182 -0.000000071 10 7 0.000001592 -0.000001631 -0.000004279 11 6 0.000000366 -0.000003758 0.000000875 12 6 0.000001886 -0.000001057 0.000005637 13 6 0.000000575 -0.000000871 0.000001582 14 6 0.000001961 0.000003592 -0.000001228 15 6 -0.000000679 -0.000003626 0.000000869 16 6 -0.000001593 0.000002003 -0.000000504 17 6 0.000003694 0.000002007 0.000000954 18 6 0.000000460 0.000000680 0.000000283 19 6 -0.000000162 -0.000000312 -0.000000476 20 6 0.000004718 0.000002164 -0.000001170 21 6 -0.000000409 -0.000000992 0.000000745 22 6 0.000000018 0.000000452 -0.000000831 23 6 0.000000093 0.000000958 0.000000079 24 6 -0.000000866 -0.000000152 -0.000000386 25 6 -0.000000108 0.000001061 0.000000412 26 6 -0.000000455 0.000000186 -0.000001334 27 6 -0.000000609 0.000000633 0.000000751 28 6 0.000000001 -0.000000361 -0.000000089 29 6 0.000000230 0.000001098 0.000000744 30 6 0.000000093 -0.000001862 -0.000000410 31 6 -0.000001957 0.000001552 0.000003880 32 1 -0.000000188 0.000000084 -0.000000529 33 1 0.000000416 -0.000000417 0.000000322 34 1 0.000000153 0.000000204 -0.000000291 35 1 0.000001449 0.000001333 0.000000388 36 1 0.000000556 -0.000000220 -0.000000300 37 1 -0.000000822 -0.000000393 -0.000000559 38 1 -0.000001164 0.000000133 -0.000000264 39 1 -0.000000674 0.000000249 -0.000000361 40 1 0.000000385 -0.000000369 0.000000064 41 1 0.000000290 0.000000121 -0.000000008 42 1 -0.000000122 -0.000000581 0.000000250 43 1 0.000000267 -0.000000629 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004839 RMS 0.000000674 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= -5.06D-10 DEPred=-3.58D-10 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.39D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00279 0.00667 0.00975 0.01101 Eigenvalues --- 0.01455 0.01505 0.01567 0.01752 0.01803 Eigenvalues --- 0.01876 0.01888 0.01991 0.02077 0.02108 Eigenvalues --- 0.02119 0.02170 0.02176 0.02205 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02346 0.02404 Eigenvalues --- 0.02445 0.02500 0.02534 0.02555 0.02626 Eigenvalues --- 0.02949 0.03209 0.04533 0.05238 0.05324 Eigenvalues --- 0.05700 0.05859 0.06451 0.06585 0.06890 Eigenvalues --- 0.08297 0.08969 0.09279 0.11316 0.12976 Eigenvalues --- 0.13265 0.15765 0.15905 0.15996 0.15997 Eigenvalues --- 0.16001 0.16004 0.16017 0.16037 0.16335 Eigenvalues --- 0.16765 0.17691 0.17933 0.20422 0.21446 Eigenvalues --- 0.22055 0.22653 0.22966 0.22990 0.23511 Eigenvalues --- 0.23982 0.24003 0.24335 0.24638 0.24984 Eigenvalues --- 0.25028 0.25890 0.26207 0.26640 0.27367 Eigenvalues --- 0.27798 0.30078 0.30966 0.32135 0.32559 Eigenvalues --- 0.33356 0.33479 0.34367 0.34980 0.35035 Eigenvalues --- 0.35265 0.35353 0.35425 0.35451 0.35474 Eigenvalues --- 0.35515 0.35596 0.35631 0.35692 0.35839 Eigenvalues --- 0.35969 0.36202 0.36426 0.36634 0.40459 Eigenvalues --- 0.42208 0.42731 0.46007 0.46095 0.46673 Eigenvalues --- 0.47210 0.47819 0.48464 0.48939 0.50168 Eigenvalues --- 0.50975 0.51841 0.52668 0.53364 0.54736 Eigenvalues --- 0.55433 0.57096 0.58610 0.59382 0.63147 Eigenvalues --- 0.64837 0.69708 1.40716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.92834878D-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: 1.57859 -0.57859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011151 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 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24261 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 -0.00000 0.00000 -0.00000 2.53668 R4 2.56068 -0.00000 0.00001 -0.00000 0.00000 2.56068 R5 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56079 -0.00000 0.00000 -0.00000 0.00000 2.56079 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53482 -0.00000 0.00000 -0.00000 -0.00000 2.53482 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86510 -0.00000 0.00000 -0.00000 0.00000 2.86510 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06595 R21 2.94448 0.00000 -0.00000 0.00000 -0.00000 2.94448 R22 2.78054 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78479 0.00000 -0.00000 0.00001 0.00000 2.78479 R25 2.97843 -0.00000 0.00000 -0.00000 0.00000 2.97843 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74243 -0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50911 0.00000 -0.00000 -0.00000 -0.00000 2.50910 R32 2.79121 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64002 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61603 0.00000 -0.00000 0.00000 0.00000 2.61603 R46 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04835 R47 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87154 -0.00000 0.00000 0.00000 0.00000 1.87154 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 -0.00000 0.00000 0.00000 1.79477 A5 1.90633 0.00000 -0.00000 -0.00000 -0.00000 1.90633 A6 2.09385 0.00000 -0.00001 0.00000 -0.00000 2.09384 A7 2.28287 -0.00000 0.00001 -0.00000 0.00000 2.28287 A8 1.95579 -0.00000 0.00000 -0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12554 0.00000 -0.00000 0.00000 0.00000 2.12554 A12 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 0.00000 2.21069 A14 2.14496 0.00000 -0.00000 0.00000 -0.00000 2.14496 A15 1.93325 0.00000 -0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 0.00000 1.88728 A17 1.90069 -0.00000 -0.00000 -0.00000 -0.00000 1.90069 A18 1.95766 -0.00000 0.00000 -0.00000 0.00000 1.95766 A19 1.87560 0.00000 -0.00000 0.00000 -0.00000 1.87560 A20 1.90871 0.00000 -0.00000 -0.00000 -0.00000 1.90871 A21 1.96939 0.00000 -0.00000 -0.00000 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0.00000 2.12208 A59 2.08767 0.00000 -0.00000 0.00000 -0.00000 2.08767 A60 2.07344 0.00000 -0.00000 0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 0.00000 -0.00000 0.00000 2.10931 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A68 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09058 0.00000 -0.00000 0.00000 0.00000 2.09058 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 -0.00000 0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A76 3.14087 0.00000 -0.00000 0.00001 0.00000 3.14088 A77 3.14202 0.00000 0.00000 0.00001 0.00001 3.14203 D1 0.01156 -0.00000 0.00000 0.00000 0.00001 0.01157 D2 3.12970 -0.00000 0.00000 0.00000 0.00001 3.12971 D3 -0.01058 0.00000 -0.00000 0.00000 -0.00000 -0.01059 D4 3.13515 0.00000 0.00002 0.00000 0.00002 3.13516 D5 -0.80105 -0.00000 0.00003 -0.00002 0.00001 -0.80104 D6 1.75669 0.00000 0.00002 -0.00000 0.00002 1.75671 D7 2.97818 -0.00000 0.00003 -0.00001 0.00002 2.97820 D8 -0.00873 0.00000 -0.00001 0.00002 0.00002 -0.00872 D9 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D10 0.00913 -0.00000 0.00001 -0.00002 -0.00001 0.00911 D11 -3.12449 -0.00000 0.00000 -0.00000 -0.00000 -3.12449 D12 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D13 3.12693 0.00000 -0.00001 0.00001 0.00001 3.12693 D14 0.00469 -0.00000 0.00000 -0.00002 -0.00001 0.00468 D15 -3.13748 0.00000 -0.00000 0.00000 0.00000 -3.13748 D16 -0.00694 0.00000 -0.00000 0.00001 0.00000 -0.00694 D17 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D18 -3.13023 0.00000 0.00000 -0.00000 0.00000 -3.13022 D19 0.00374 -0.00000 0.00001 -0.00001 -0.00001 0.00373 D20 -0.88761 -0.00000 -0.00005 0.00002 -0.00003 -0.88763 D21 -3.03929 0.00000 -0.00005 0.00002 -0.00003 -3.03932 D22 1.17146 0.00000 -0.00005 0.00002 -0.00003 1.17143 D23 2.23403 0.00000 -0.00006 0.00003 -0.00003 2.23400 D24 0.08234 0.00000 -0.00006 0.00003 -0.00003 0.08231 D25 -1.99009 0.00000 -0.00006 0.00003 -0.00003 -1.99012 D26 -0.00916 -0.00000 -0.00000 -0.00001 -0.00001 -0.00917 D27 -3.12875 -0.00000 -0.00000 -0.00000 -0.00001 -3.12876 D28 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D29 -3.13915 0.00000 -0.00000 0.00000 -0.00000 -3.13916 D30 1.14011 0.00000 -0.00001 0.00001 0.00001 1.14012 D31 -1.37354 0.00000 -0.00000 0.00000 -0.00000 -1.37354 D32 -2.68110 -0.00000 -0.00000 -0.00000 -0.00001 -2.68110 D33 -3.03256 0.00000 -0.00000 0.00002 0.00001 -3.03255 D34 0.73697 0.00000 0.00000 0.00000 0.00000 0.73698 D35 -0.57059 -0.00000 -0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93418 0.00000 -0.00000 0.00001 0.00001 -0.93417 D37 2.83535 0.00000 0.00000 0.00000 0.00000 2.83536 D38 1.52779 -0.00000 -0.00000 -0.00000 -0.00000 1.52779 D39 -0.04783 -0.00000 0.00001 -0.00001 -0.00001 -0.04783 D40 -2.56728 -0.00000 -0.00000 -0.00002 -0.00002 -2.56730 D41 2.45172 -0.00000 -0.00000 0.00000 -0.00000 2.45172 D42 -0.06773 -0.00000 -0.00001 -0.00001 -0.00001 -0.06775 D43 0.09724 -0.00000 0.00000 -0.00000 -0.00000 0.09724 D44 2.66408 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 0.00001 0.00001 -2.35268 D46 0.21414 0.00000 0.00000 0.00001 0.00001 0.21415 D47 -2.87672 -0.00000 -0.00001 -0.00001 -0.00002 -2.87674 D48 0.27803 -0.00000 -0.00001 -0.00001 -0.00002 0.27801 D49 -0.28582 -0.00000 -0.00000 0.00000 0.00000 -0.28582 D50 2.86894 -0.00000 0.00000 -0.00000 -0.00000 2.86894 D51 2.28575 -0.00000 -0.00001 -0.00001 -0.00002 2.28573 D52 -0.84268 -0.00000 -0.00001 -0.00001 -0.00002 -0.84270 D53 0.08178 0.00000 0.00001 -0.00000 0.00001 0.08179 D54 3.06640 0.00000 0.00001 0.00001 0.00001 3.06642 D55 -2.46768 -0.00000 0.00000 -0.00001 -0.00001 -2.46768 D56 0.51695 -0.00000 0.00000 -0.00000 -0.00000 0.51695 D57 1.25104 -0.00000 0.00001 -0.00000 0.00001 1.25105 D58 -2.04752 -0.00000 0.00001 0.00001 0.00001 -2.04750 D59 -0.19824 0.00000 0.00000 0.00000 0.00001 -0.19823 D60 -2.55591 0.00000 0.00000 0.00000 0.00000 -2.55591 D61 2.32003 0.00000 -0.00000 -0.00001 -0.00001 2.32002 D62 -0.03765 -0.00000 -0.00000 -0.00001 -0.00001 -0.03766 D63 3.13711 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83190 0.00000 0.00000 0.00000 0.00001 -2.83190 D68 0.50984 0.00000 -0.00000 0.00001 0.00001 0.50984 D69 0.50104 0.00000 0.00000 0.00000 0.00000 0.50105 D70 -2.44040 0.00000 -0.00000 0.00001 0.00001 -2.44040 D71 -0.27415 -0.00000 -0.00000 -0.00000 -0.00001 -0.27415 D72 2.65294 -0.00000 0.00000 -0.00001 -0.00001 2.65294 D73 2.73279 0.00000 -0.00000 0.00001 0.00001 2.73280 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12205 0.00000 -0.00002 0.00001 -0.00001 -0.12207 D76 2.99475 0.00000 -0.00002 0.00001 -0.00001 2.99474 D77 1.21131 0.00000 -0.00002 0.00001 -0.00002 1.21130 D78 -1.95507 0.00000 -0.00002 0.00001 -0.00002 -1.95508 D79 -2.71496 0.00000 -0.00002 0.00001 -0.00001 -2.71497 D80 0.40185 0.00000 -0.00002 0.00001 -0.00001 0.40184 D81 0.00803 -0.00000 0.00000 -0.00000 -0.00000 0.00803 D82 -3.13547 -0.00000 0.00001 0.00000 0.00001 -3.13546 D83 -3.13814 -0.00000 -0.00002 -0.00000 -0.00002 -3.13816 D84 0.00155 -0.00000 -0.00001 -0.00000 -0.00001 0.00154 D85 -3.09930 -0.00000 -0.00016 -0.00001 -0.00018 -3.09948 D86 0.04242 -0.00000 -0.00016 -0.00001 -0.00018 0.04224 D87 0.04428 -0.00000 -0.00017 -0.00002 -0.00019 0.04409 D88 -3.09719 -0.00000 -0.00017 -0.00002 -0.00019 -3.09737 D89 -3.13963 -0.00000 -0.00001 -0.00000 -0.00001 -3.13964 D90 0.00486 -0.00000 -0.00002 -0.00000 -0.00002 0.00484 D91 0.00184 -0.00000 -0.00001 -0.00000 -0.00001 0.00183 D92 -3.13686 -0.00000 -0.00002 -0.00000 -0.00002 -3.13688 D93 3.14018 0.00000 0.00001 0.00000 0.00001 3.14019 D94 -0.00090 0.00000 0.00001 0.00000 0.00001 -0.00089 D95 -0.00129 0.00000 0.00001 0.00000 0.00001 -0.00128 D96 3.14082 0.00000 0.00001 0.00000 0.00001 3.14083 D97 -0.00118 0.00000 0.00000 0.00000 0.00001 -0.00117 D98 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13756 0.00000 0.00002 0.00000 0.00002 3.13758 D100 -0.00254 0.00000 0.00001 0.00000 0.00001 -0.00253 D101 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D103 3.14006 0.00000 0.00001 0.00000 0.00001 3.14007 D104 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D105 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D106 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D107 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D112 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000633 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-2.263759D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674094 5.298408 7.287456 2 9 0 -1.137970 7.911057 3.752357 3 9 0 3.818954 9.714050 3.890453 4 8 0 3.131596 5.688418 4.876353 5 1 0 3.392818 5.428541 3.966886 6 7 0 5.361974 7.361280 0.982741 7 7 0 4.546681 5.968531 2.548602 8 7 0 5.013028 7.103121 3.124409 9 7 0 2.002961 7.549921 8.467931 10 7 0 -0.396943 9.351636 15.462557 11 6 0 4.776055 6.175275 1.265713 12 6 0 5.488595 7.918735 2.171584 13 6 0 4.923086 7.276243 4.564270 14 6 0 3.513607 7.003085 5.051559 15 6 0 2.371968 8.053287 4.904686 16 6 0 1.031630 7.535343 4.535006 17 6 0 0.076095 8.370573 4.094118 18 6 0 0.272536 9.803275 4.216016 19 6 0 1.549727 10.217447 4.189971 20 6 0 2.587176 9.407428 4.364665 21 6 0 3.010196 7.631995 6.282845 22 6 0 2.258938 6.940574 7.350177 23 6 0 1.041532 5.497583 8.870033 24 6 0 1.310497 6.747812 9.347444 25 6 0 0.937062 7.290357 10.666671 26 6 0 0.277508 6.508159 11.620594 27 6 0 -0.067843 7.033392 12.852903 28 6 0 0.244922 8.361998 13.155140 29 6 0 0.904779 9.152418 12.210929 30 6 0 1.245429 8.617476 10.980398 31 6 0 -0.110367 8.910232 14.432095 32 1 0 4.511041 5.444576 0.515207 33 1 0 5.902923 8.892530 2.386291 34 1 0 0.827977 6.478177 4.636118 35 1 0 -0.575162 10.420602 4.506535 36 1 0 3.610444 8.437917 6.691664 37 1 0 0.516271 4.688443 9.354424 38 1 0 0.030394 5.474968 11.405053 39 1 0 -0.578501 6.419895 13.586069 40 1 0 1.146985 10.182489 12.445901 41 1 0 1.756524 9.222834 10.242545 42 1 0 5.251797 8.282592 4.804773 43 1 0 5.583988 6.553322 5.049856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218291 0.000000 3 F 5.969753 5.276452 0.000000 4 O 2.844264 4.942942 4.201211 0.000000 5 H 3.741274 5.170778 4.307322 0.981276 0.000000 6 N 7.589818 7.086769 4.046138 4.788869 4.064256 7 N 5.581895 6.126801 4.044634 2.738494 1.906441 8 N 5.633510 6.235531 2.971462 2.934362 2.477714 9 N 2.563393 5.677368 5.379089 4.199815 5.166369 10 N 9.356823 11.821725 12.321475 11.744679 12.724128 11 C 6.830259 6.646204 4.508684 3.997248 3.125267 12 C 6.898454 6.812507 2.994222 4.224397 3.717049 13 C 4.677982 6.148055 2.759718 2.414129 2.472365 14 C 3.359905 4.914215 2.964918 1.380209 1.915802 15 C 3.708635 3.696993 2.424990 2.484037 2.968315 16 C 3.604527 2.336849 3.596025 2.817358 3.215056 17 C 4.710542 1.342352 3.981885 4.140282 4.435358 18 C 5.629559 2.405201 3.562448 5.053941 5.379269 19 C 5.814363 3.568565 2.343610 4.846186 5.136182 20 C 5.124496 4.060881 1.355054 3.793316 4.079072 21 C 2.870547 4.867086 3.273008 2.402176 3.219515 22 C 1.744329 5.042334 4.700587 2.906756 3.875382 23 C 1.715912 6.063472 7.091465 4.511570 5.438213 24 C 2.544902 6.217164 6.698483 4.942608 5.918356 25 C 3.991262 7.245604 7.752208 6.396091 7.374566 26 C 4.710630 8.116703 9.087060 7.369029 8.333665 27 C 6.084301 9.205184 10.130085 8.698892 9.670213 28 C 6.771841 9.514624 10.021785 9.166201 10.145858 29 C 6.299669 8.789838 8.833922 8.411541 9.381996 30 C 4.983753 7.643573 7.621866 7.028256 7.998121 31 C 8.202161 10.775488 11.278826 10.592574 11.572168 32 H 7.343908 6.962327 5.486318 4.580603 3.628329 33 H 7.404197 7.239033 2.698208 4.913959 4.560497 34 H 3.022806 2.588267 4.469098 2.447058 2.850968 35 H 6.247363 2.680178 4.492998 6.022490 6.399747 36 H 3.736434 5.609327 3.085251 3.329324 4.065480 37 H 2.446420 6.671200 8.125234 5.281382 6.152059 38 H 4.437063 8.115625 9.422962 7.230971 8.162988 39 H 6.782657 9.961850 11.144238 9.495211 10.453843 40 H 7.123317 9.271361 8.975218 9.024046 9.976847 41 H 4.913294 7.226437 6.696565 6.571068 7.513855 42 H 5.279113 6.486504 2.222181 3.351136 3.507630 43 H 4.676423 6.979374 3.801284 2.606221 2.690573 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185212 1.355112 0.000000 9 N 8.206499 6.633986 6.149258 0.000000 10 N 15.709606 14.235697 13.658460 7.611209 0.000000 11 C 1.352768 1.319530 2.090885 7.839110 15.440193 12 C 1.319143 2.198327 1.341367 7.206223 14.606257 13 C 3.609322 2.432018 1.453018 4.882684 12.303765 14 C 4.483308 2.898679 2.443804 3.775272 11.366485 15 C 4.980027 3.824489 3.323764 3.617493 10.991870 16 C 5.603639 4.330853 4.245955 4.051123 11.169204 17 C 6.216097 5.305146 5.188457 4.849384 11.420493 18 C 6.505367 5.979453 5.563696 5.113782 11.275499 19 C 5.742582 5.452441 4.777960 5.061823 11.472155 20 C 4.829455 4.354740 3.568308 4.541853 11.492227 21 C 5.804761 4.367204 3.777137 2.407460 9.941473 22 C 7.095779 5.406825 5.046638 1.298538 8.870041 23 C 9.184169 7.243504 7.166779 2.301765 7.770734 24 C 9.314455 7.569968 7.249907 1.377108 6.862205 25 C 10.647225 8.982184 8.575213 2.457229 5.387853 26 C 11.821317 10.040821 9.744963 3.741890 4.827104 27 C 13.057227 11.340475 10.975596 4.876783 3.506117 28 C 13.242091 11.693266 11.177441 5.071498 2.591437 29 C 12.212575 10.805608 10.180481 4.217112 3.508169 30 C 10.884720 9.434531 8.843340 2.833023 4.829713 31 C 14.602428 13.098058 12.545063 6.472083 1.157072 32 H 2.148588 2.100118 3.132203 8.600510 16.210389 33 H 2.146464 3.227307 2.130426 7.348378 14.521978 34 H 5.889327 4.294907 4.493381 4.148736 11.268051 35 H 7.551567 7.063124 6.644082 5.529936 11.009491 36 H 6.067851 4.913184 4.058847 2.554930 9.686207 37 H 10.035436 8.012618 8.053855 3.344275 7.738774 38 H 11.857846 9.953752 9.800336 4.101601 5.628012 39 H 13.964932 12.177721 11.881848 5.842622 3.485581 40 H 12.535126 11.281485 10.550783 4.846375 3.489161 41 H 10.109828 8.807510 8.109616 2.451249 5.648233 42 H 3.933050 3.307926 2.066830 4.950805 12.109479 43 H 4.152531 2.770245 2.082215 5.049773 12.329900 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480550 2.541170 0.000000 14 C 4.075742 3.610159 1.516145 0.000000 15 C 4.748546 4.147447 2.688472 1.558152 0.000000 16 C 5.153522 5.059377 3.900182 2.590432 1.483724 17 C 5.908370 5.761549 4.991185 3.821415 2.455346 18 C 6.492176 5.910877 5.304224 4.363914 2.818571 19 C 5.941349 4.987248 4.491139 3.864101 2.422908 20 C 4.984125 3.929891 3.168322 2.666639 1.473647 21 C 5.514698 4.809069 2.595998 1.471399 1.576116 22 C 6.628896 6.181044 3.869320 2.619494 2.689114 23 C 8.498918 8.396878 6.063801 4.791495 4.901597 24 C 8.812052 8.385733 6.017374 4.834613 4.750692 25 C 10.215639 9.658044 7.288888 6.184706 5.986776 26 C 11.294746 10.882506 8.483104 7.339585 7.202611 27 C 12.588196 12.072630 9.678315 8.584210 8.376575 28 C 12.910128 12.179125 9.842110 8.843018 8.525820 29 C 11.985321 11.105035 8.839583 7.917209 7.532723 30 C 10.620959 9.802444 7.516034 6.549964 6.204972 31 C 14.307716 13.514865 11.197301 10.235470 9.882705 32 H 1.080469 3.133793 4.463149 4.899216 5.536112 33 H 3.147856 1.079835 2.883758 4.047529 4.417498 34 H 5.199875 5.465391 4.172768 2.767803 2.221938 35 H 7.560506 6.962793 6.334119 5.356726 3.801090 36 H 5.993258 4.922207 2.756505 2.181299 2.207953 37 H 9.261948 9.314074 7.004448 5.732036 5.879281 38 H 11.216859 11.000950 8.601124 7.405052 7.374650 39 H 13.435857 13.013325 10.601586 9.482790 9.313411 40 H 12.418716 11.381377 9.210065 8.389624 7.931204 41 H 9.949306 8.987182 6.786688 5.912779 5.499031 42 H 4.146331 2.668735 1.085648 2.172406 2.890671 43 H 3.887854 3.187146 1.093251 2.118671 3.547963 16 17 18 19 20 16 C 0.000000 17 C 1.343518 0.000000 18 C 2.412778 1.451235 0.000000 19 C 2.753390 2.364682 1.342920 0.000000 20 C 2.439968 2.730163 2.352946 1.327761 0.000000 21 C 2.641781 3.734297 4.059683 3.632856 2.647738 22 C 3.128134 4.172724 4.686558 4.607361 3.886694 23 C 4.790096 5.656457 6.386722 6.666209 6.162324 24 C 4.884417 5.635116 6.061747 6.220540 5.790643 25 C 6.137286 6.716144 6.954661 7.133783 6.849828 26 C 7.199261 7.756094 8.104665 8.401876 8.147934 27 C 8.405248 8.861438 9.076560 9.370225 9.205181 28 C 8.695342 9.062599 9.054612 9.247673 9.157048 29 C 7.845433 8.196379 8.046241 8.117020 8.028658 30 C 6.539098 6.989217 6.936103 6.983008 6.796487 31 C 10.057179 10.353732 10.262184 10.457812 10.434418 32 H 5.712828 6.406155 7.117526 6.712195 5.850109 33 H 5.494400 6.094345 5.989876 4.894791 3.895287 34 H 1.081341 2.107192 3.397246 3.834333 3.427679 35 H 3.302622 2.190169 1.088157 2.157925 3.323708 36 H 3.480819 4.386731 4.374320 3.697532 2.720653 37 H 5.621140 6.436043 7.254251 7.636064 7.173225 38 H 7.241903 7.863611 8.394947 8.766805 8.459813 39 H 9.260587 9.712403 9.998471 10.355549 10.197114 40 H 8.342838 8.612904 8.284895 8.265821 8.245074 41 H 5.995756 6.430657 6.233634 6.137236 5.939152 42 H 4.294295 5.225004 5.239480 4.222198 2.925603 43 H 4.685446 5.878157 6.282437 5.517288 4.194792 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614212 2.219408 1.365041 0.000000 25 C 4.861331 3.587316 2.540248 1.474506 0.000000 26 C 6.100997 4.727527 3.028297 2.508328 1.398862 27 C 7.279994 5.975158 4.410519 3.777515 2.419808 28 C 7.443661 6.306687 5.215516 4.270784 2.796417 29 C 6.471990 5.509348 4.953596 3.761155 2.419308 30 C 5.113960 4.125252 3.772128 2.483227 1.398128 31 C 8.819416 7.723129 6.626430 5.705137 4.230782 32 H 6.348463 7.350292 9.046735 9.484214 10.919362 33 H 5.013975 6.459793 8.786222 8.610914 9.787310 34 H 2.967337 3.102834 4.351230 4.743640 6.085976 35 H 4.877130 5.313100 6.774211 6.362350 7.073369 36 H 1.084869 2.121850 4.471036 3.898638 4.925906 37 H 4.931406 3.482239 1.079464 2.207226 2.944319 38 H 6.306267 4.853496 2.729329 2.737252 2.159372 39 H 8.227090 6.870844 5.071110 4.652073 3.402574 40 H 6.925304 6.141079 5.894599 4.628626 3.402081 41 H 4.447661 3.718457 4.033918 2.669434 2.141464 42 H 2.762743 4.151783 6.481431 6.206872 7.345974 43 H 3.050934 4.061699 6.028453 6.063812 7.327056 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418346 1.397036 0.000000 30 C 2.407476 2.782135 2.407443 1.384345 0.000000 31 C 3.718191 2.453199 1.434366 2.454130 3.719960 32 H 11.932461 13.255537 13.655733 12.788399 11.412789 33 H 11.072618 12.192473 12.176311 11.025993 9.778885 34 H 7.006198 8.284100 8.744282 8.033382 6.708260 35 H 8.163584 9.021775 8.927977 7.947089 6.962523 36 H 6.255141 7.311864 7.287594 6.188168 4.900896 37 H 2.916145 4.251980 5.292833 5.313910 4.314251 38 H 1.083977 2.129461 3.382864 3.864923 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865954 40 H 3.864948 3.399745 2.151959 1.083938 2.146312 41 H 3.384667 3.864704 3.392519 2.145918 1.082637 42 H 8.622505 9.727871 9.736721 8.631589 7.368954 43 H 8.446027 9.646823 9.872819 8.940429 7.632507 31 32 33 34 35 31 C 0.000000 32 H 15.068111 0.000000 33 H 13.463335 4.162533 0.000000 34 H 10.136890 5.622740 6.053586 0.000000 35 H 10.050572 8.158492 6.985415 4.186682 0.000000 36 H 8.601267 6.922412 4.898813 3.975925 5.121048 37 H 6.633168 9.729424 9.759367 5.055958 7.586231 38 H 4.580812 11.775647 11.291784 6.889197 8.509733 39 H 2.671458 14.060658 13.174134 9.059977 9.921875 40 H 2.672927 13.270499 11.201727 8.649647 8.127486 41 H 4.597318 10.792762 8.889458 6.310892 6.306602 42 H 11.037757 5.196482 2.577798 4.780643 6.213975 43 H 11.225289 4.789945 3.559240 4.774565 7.292886 36 37 38 39 40 36 H 0.000000 37 H 5.542811 0.000000 38 H 6.619053 2.249395 0.000000 39 H 8.315797 4.701411 2.453664 0.000000 40 H 6.497954 6.335580 4.948828 4.293530 0.000000 41 H 4.081895 4.784107 4.286892 4.948530 2.479365 42 H 2.505698 7.486150 8.871838 10.703886 8.879523 43 H 3.184668 6.905711 8.508453 10.529055 9.357314 41 42 43 41 H 0.000000 42 H 6.532255 0.000000 43 H 6.981389 1.777862 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183503 0.0636786 0.0615109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2407893175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000113 -0.000084 0.000056 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2232 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2584 1364. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000001286 0.000000372 -0.000000007 2 9 -0.000002474 -0.000000476 -0.000001019 3 9 -0.000001953 -0.000001880 0.000001611 4 8 0.000000114 -0.000002101 -0.000002236 5 1 -0.000001721 0.000001126 0.000002110 6 7 0.000001236 -0.000000666 -0.000002720 7 7 0.000000515 0.000001210 0.000000906 8 7 -0.000002093 -0.000002316 -0.000004195 9 7 -0.000000923 0.000000005 -0.000000171 10 7 0.000001028 -0.000001312 -0.000003352 11 6 -0.000001429 -0.000001277 0.000001278 12 6 0.000000702 -0.000000212 0.000005709 13 6 -0.000000045 -0.000000832 0.000001388 14 6 0.000002848 0.000002780 -0.000001028 15 6 -0.000001480 -0.000002599 0.000001057 16 6 -0.000001270 0.000001191 -0.000000622 17 6 0.000004427 0.000002812 0.000001108 18 6 -0.000000295 -0.000000244 0.000000029 19 6 -0.000000201 0.000000504 -0.000000283 20 6 0.000006503 0.000001541 -0.000001277 21 6 -0.000000194 -0.000000549 0.000001037 22 6 0.000000333 -0.000000280 -0.000000824 23 6 0.000000041 0.000000711 0.000000571 24 6 -0.000000635 -0.000000090 -0.000000454 25 6 -0.000000121 0.000001082 0.000000375 26 6 -0.000000574 0.000000069 -0.000000915 27 6 -0.000000556 0.000000435 0.000000330 28 6 -0.000000132 -0.000000505 -0.000000402 29 6 0.000000170 0.000000846 0.000000634 30 6 0.000000120 -0.000001562 -0.000000454 31 6 -0.000001237 0.000001564 0.000003456 32 1 -0.000000055 0.000000027 -0.000000380 33 1 0.000000526 -0.000000392 0.000000042 34 1 0.000000136 0.000000443 -0.000000318 35 1 0.000001460 0.000001436 0.000000344 36 1 0.000000504 -0.000000271 -0.000000394 37 1 -0.000000778 -0.000000347 -0.000000673 38 1 -0.000001088 0.000000211 -0.000000271 39 1 -0.000000711 0.000000247 -0.000000291 40 1 0.000000394 -0.000000271 0.000000092 41 1 0.000000271 0.000000089 0.000000057 42 1 -0.000000362 -0.000000109 -0.000000013 43 1 0.000000283 -0.000000409 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006503 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003752 RMS 0.000000681 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= -3.63D-10 DEPred=-2.26D-10 R= 1.61D+00 Trust test= 1.61D+00 RLast= 3.84D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00273 0.00573 0.01029 0.01098 Eigenvalues --- 0.01447 0.01469 0.01570 0.01764 0.01803 Eigenvalues --- 0.01881 0.01888 0.01984 0.02091 0.02118 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02342 0.02406 Eigenvalues --- 0.02433 0.02525 0.02534 0.02557 0.02637 Eigenvalues --- 0.03004 0.03789 0.04641 0.05359 0.05513 Eigenvalues --- 0.05779 0.05865 0.06534 0.06770 0.07199 Eigenvalues --- 0.08272 0.09006 0.09283 0.11258 0.12905 Eigenvalues --- 0.13265 0.15766 0.15937 0.15996 0.15996 Eigenvalues --- 0.16001 0.16004 0.16014 0.16035 0.16264 Eigenvalues --- 0.16856 0.17868 0.18003 0.20341 0.21501 Eigenvalues --- 0.22045 0.22623 0.22955 0.23128 0.23525 Eigenvalues --- 0.23978 0.24074 0.24342 0.24595 0.24989 Eigenvalues --- 0.25043 0.25891 0.26364 0.27068 0.27591 Eigenvalues --- 0.28645 0.30241 0.31426 0.32207 0.33321 Eigenvalues --- 0.33533 0.33575 0.34383 0.34984 0.35184 Eigenvalues --- 0.35278 0.35353 0.35426 0.35453 0.35474 Eigenvalues --- 0.35588 0.35645 0.35664 0.35822 0.35957 Eigenvalues --- 0.36037 0.36170 0.36647 0.39274 0.40775 Eigenvalues --- 0.42195 0.42732 0.46020 0.46084 0.46268 Eigenvalues --- 0.47068 0.47953 0.48616 0.48842 0.49807 Eigenvalues --- 0.50993 0.51835 0.52721 0.53377 0.54620 Eigenvalues --- 0.55831 0.57434 0.58628 0.60702 0.61998 Eigenvalues --- 0.64827 0.68250 1.34389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.17580014D-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= 5.72825211D-04 Quartic linear search produced a step of 0.10080. Iteration 1 RMS(Cart)= 0.00010358 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 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29631 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 -0.00000 0.00000 0.00000 2.53668 R4 2.56068 -0.00000 0.00000 -0.00000 -0.00000 2.56068 R5 1.85434 -0.00000 -0.00000 -0.00001 -0.00001 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56079 -0.00000 0.00000 0.00000 0.00000 2.56079 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53482 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86510 -0.00000 0.00000 -0.00000 -0.00000 2.86510 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94448 -0.00000 -0.00000 -0.00001 -0.00001 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78479 0.00000 0.00000 0.00000 0.00000 2.78479 R25 2.97843 -0.00000 0.00000 0.00000 0.00000 2.97843 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64346 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64002 0.00000 0.00000 0.00000 0.00000 2.64002 R44 2.71056 0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61603 0.00000 0.00000 0.00000 0.00000 2.61603 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87154 -0.00000 0.00000 -0.00000 -0.00000 1.87154 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 0.00000 0.00000 1.79478 A5 1.90633 0.00000 -0.00000 0.00000 0.00000 1.90633 A6 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09384 A7 2.28287 -0.00000 0.00000 -0.00000 -0.00000 2.28287 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 -0.00000 -0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 0.00000 0.00000 2.21070 A14 2.14496 0.00000 -0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A17 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95766 -0.00000 0.00000 -0.00000 -0.00000 1.95766 A19 1.87560 0.00000 -0.00000 0.00000 0.00000 1.87560 A20 1.90871 -0.00000 -0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 -0.00000 0.00000 0.00000 1.96938 A22 2.01223 -0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 -0.00000 -0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03766 0.00000 0.00000 0.00001 0.00001 2.03766 A27 2.14944 -0.00000 0.00000 -0.00001 -0.00000 2.14943 A28 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A30 2.10239 -0.00000 -0.00000 -0.00000 -0.00001 2.10239 A31 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08073 -0.00000 -0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 0.00000 -0.00000 0.00000 0.00000 2.09962 A34 2.11062 -0.00000 0.00000 0.00000 0.00000 2.11062 A35 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A36 2.08277 0.00000 -0.00000 -0.00000 -0.00000 2.08277 A37 2.01704 -0.00000 -0.00000 -0.00000 -0.00000 2.01704 A38 2.06809 0.00000 -0.00000 0.00000 0.00000 2.06809 A39 2.17865 -0.00000 0.00000 -0.00000 -0.00000 2.17865 A40 2.15605 0.00000 0.00000 -0.00000 -0.00000 2.15604 A41 2.05887 -0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12490 0.00000 -0.00000 0.00000 0.00000 2.12490 A43 2.08828 -0.00000 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2.10931 A62 2.10001 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A71 2.09058 0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00001 0.00001 3.14088 A77 3.14203 0.00000 0.00000 0.00001 0.00001 3.14204 D1 0.01157 -0.00000 0.00000 0.00000 0.00000 0.01157 D2 3.12971 -0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01059 0.00000 -0.00000 0.00000 0.00000 -0.01058 D4 3.13516 0.00000 0.00000 0.00002 0.00002 3.13518 D5 -0.80104 -0.00000 0.00000 -0.00000 -0.00000 -0.80104 D6 1.75671 -0.00000 0.00000 -0.00001 -0.00001 1.75670 D7 2.97820 -0.00000 0.00000 -0.00001 -0.00001 2.97819 D8 -0.00872 -0.00000 0.00000 -0.00001 -0.00001 -0.00872 D9 3.13345 0.00000 -0.00000 0.00000 0.00000 3.13345 D10 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00912 D11 -3.12449 0.00000 -0.00000 0.00001 0.00001 -3.12448 D12 0.00134 -0.00000 0.00000 -0.00000 -0.00000 0.00134 D13 3.12693 -0.00000 0.00000 0.00001 0.00001 3.12694 D14 0.00468 0.00000 -0.00000 0.00001 0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00694 -0.00000 0.00000 -0.00000 -0.00000 -0.00694 D17 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D18 -3.13022 -0.00000 0.00000 -0.00001 -0.00001 -3.13024 D19 0.00373 -0.00000 -0.00000 -0.00001 -0.00001 0.00372 D20 -0.88763 -0.00000 -0.00000 -0.00001 -0.00001 -0.88764 D21 -3.03932 0.00000 -0.00000 -0.00000 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0.00001 1.25106 D58 -2.04750 -0.00000 0.00000 0.00001 0.00001 -2.04749 D59 -0.19823 0.00000 0.00000 0.00001 0.00001 -0.19822 D60 -2.55591 0.00000 0.00000 0.00001 0.00001 -2.55590 D61 2.32002 0.00000 -0.00000 0.00001 0.00001 2.32003 D62 -0.03766 0.00000 -0.00000 0.00000 0.00000 -0.03766 D63 3.13711 0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 -0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00001 0.00001 2.92828 D67 -2.83190 0.00000 0.00000 0.00001 0.00001 -2.83188 D68 0.50984 0.00000 0.00000 0.00001 0.00001 0.50985 D69 0.50105 0.00000 0.00000 0.00001 0.00001 0.50106 D70 -2.44040 0.00000 0.00000 0.00001 0.00001 -2.44039 D71 -0.27415 -0.00000 -0.00000 -0.00001 -0.00001 -0.27417 D72 2.65294 -0.00000 -0.00000 -0.00001 -0.00001 2.65292 D73 2.73280 -0.00000 0.00000 0.00000 0.00000 2.73281 D74 -0.24571 0.00000 0.00000 0.00001 0.00001 -0.24571 D75 -0.12207 0.00000 -0.00000 -0.00000 -0.00000 -0.12207 D76 2.99474 0.00000 -0.00000 -0.00000 -0.00000 2.99474 D77 1.21130 0.00000 -0.00000 -0.00001 -0.00001 1.21129 D78 -1.95508 0.00000 -0.00000 -0.00001 -0.00001 -1.95509 D79 -2.71497 0.00000 -0.00000 -0.00001 -0.00001 -2.71498 D80 0.40184 0.00000 -0.00000 -0.00001 -0.00001 0.40183 D81 0.00803 -0.00000 -0.00000 -0.00000 -0.00000 0.00802 D82 -3.13546 -0.00000 0.00000 0.00000 0.00001 -3.13545 D83 -3.13816 -0.00000 -0.00000 -0.00002 -0.00002 -3.13818 D84 0.00154 -0.00000 -0.00000 -0.00001 -0.00001 0.00152 D85 -3.09948 -0.00000 -0.00002 -0.00016 -0.00017 -3.09965 D86 0.04224 -0.00000 -0.00002 -0.00016 -0.00017 0.04207 D87 0.04409 -0.00000 -0.00002 -0.00017 -0.00018 0.04391 D88 -3.09737 -0.00000 -0.00002 -0.00017 -0.00018 -3.09756 D89 -3.13964 -0.00000 -0.00000 -0.00001 -0.00001 -3.13965 D90 0.00484 -0.00000 -0.00000 -0.00002 -0.00002 0.00481 D91 0.00183 -0.00000 -0.00000 -0.00001 -0.00001 0.00182 D92 -3.13688 -0.00000 -0.00000 -0.00002 -0.00002 -3.13691 D93 3.14019 0.00000 0.00000 0.00001 0.00001 3.14020 D94 -0.00089 0.00000 0.00000 0.00001 0.00001 -0.00088 D95 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00127 D96 3.14083 0.00000 0.00000 0.00001 0.00001 3.14084 D97 -0.00117 0.00000 0.00000 0.00000 0.00001 -0.00117 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13758 0.00000 0.00000 0.00002 0.00002 3.13760 D100 -0.00253 0.00000 0.00000 0.00001 0.00001 -0.00252 D101 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D103 3.14007 0.00000 0.00000 0.00001 0.00001 3.14008 D104 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00057 D105 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D106 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D111 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000599 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-2.798458D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674143 5.298406 7.287472 2 9 0 -1.137982 7.910969 3.752358 3 9 0 3.818909 9.714050 3.890421 4 8 0 3.131642 5.688426 4.876376 5 1 0 3.392863 5.428547 3.966913 6 7 0 5.361957 7.361285 0.982734 7 7 0 4.546709 5.968540 2.548621 8 7 0 5.013022 7.103156 3.124406 9 7 0 2.002960 7.549934 8.467931 10 7 0 -0.396917 9.351634 15.462567 11 6 0 4.776071 6.175268 1.265728 12 6 0 5.488561 7.918767 2.171567 13 6 0 4.923087 7.276296 4.564266 14 6 0 3.513620 7.003106 5.051565 15 6 0 2.371957 8.053273 4.904676 16 6 0 1.031628 7.535300 4.535001 17 6 0 0.076074 8.370510 4.094116 18 6 0 0.272490 9.803217 4.216010 19 6 0 1.549674 10.217411 4.189948 20 6 0 2.587139 9.407413 4.364642 21 6 0 3.010192 7.632016 6.282844 22 6 0 2.258951 6.940585 7.350182 23 6 0 1.041575 5.497578 8.870045 24 6 0 1.310508 6.747817 9.347448 25 6 0 0.937064 7.290362 10.666672 26 6 0 0.277340 6.508219 11.620522 27 6 0 -0.068005 7.033449 12.852834 28 6 0 0.244930 8.361998 13.155145 29 6 0 0.904950 9.152366 12.211004 30 6 0 1.245595 8.617426 10.980471 31 6 0 -0.110356 8.910229 14.432102 32 1 0 4.511079 5.444548 0.515234 33 1 0 5.902857 8.892580 2.386257 34 1 0 0.828000 6.478129 4.636112 35 1 0 -0.575215 10.420529 4.506538 36 1 0 3.610416 8.437960 6.691654 37 1 0 0.516347 4.688423 9.354447 38 1 0 0.030077 5.475077 11.404919 39 1 0 -0.578797 6.419995 13.585943 40 1 0 1.147287 10.182393 12.446032 41 1 0 1.756814 9.222744 10.242670 42 1 0 5.251769 8.282660 4.804751 43 1 0 5.584014 6.553403 5.049857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218291 0.000000 3 F 5.969748 5.276451 0.000000 4 O 2.844258 4.942954 4.201201 0.000000 5 H 3.741263 5.170785 4.307309 0.981273 0.000000 6 N 7.589807 7.086761 4.046128 4.788864 4.064251 7 N 5.581883 6.126803 4.044622 2.738489 1.906437 8 N 5.633502 6.235522 2.971440 2.934357 2.477710 9 N 2.563393 5.677366 5.379096 4.199810 5.166361 10 N 9.356823 11.821746 12.321489 11.744670 12.724116 11 C 6.830245 6.646203 4.508675 3.997241 3.125261 12 C 6.898446 6.812491 2.994201 4.224391 3.717043 13 C 4.677985 6.148054 2.759696 2.414129 2.472366 14 C 3.359904 4.914219 2.964907 1.380211 1.915800 15 C 3.708632 3.696993 2.424988 2.484033 2.968306 16 C 3.604527 2.336849 3.596022 2.817364 3.215054 17 C 4.710538 1.342352 3.981884 4.140290 4.435360 18 C 5.629550 2.405204 3.562449 5.053943 5.379268 19 C 5.814358 3.568565 2.343612 4.846186 5.136178 20 C 5.124494 4.060882 1.355054 3.793313 4.079064 21 C 2.870547 4.867085 3.273007 2.402175 3.219511 22 C 1.744330 5.042334 4.700587 2.906752 3.875374 23 C 1.715911 6.063468 7.091465 4.511563 5.438201 24 C 2.544902 6.217158 6.698488 4.942603 5.918347 25 C 3.991262 7.245599 7.752217 6.396085 7.374557 26 C 4.710630 8.116579 9.087053 7.369030 8.333662 27 C 6.084301 9.205083 10.130083 8.698892 9.670209 28 C 6.771842 9.514635 10.021800 9.166194 10.145849 29 C 6.299670 8.789956 8.833954 8.411529 9.381983 30 C 4.983753 7.643699 7.621898 7.028242 7.998107 31 C 8.202161 10.775503 11.278842 10.592567 11.572158 32 H 7.343893 6.962334 5.486314 4.580598 3.628326 33 H 7.404189 7.239006 2.698177 4.913952 4.560490 34 H 3.022815 2.588269 4.469092 2.447064 2.850960 35 H 6.247348 2.680185 4.492999 6.022489 6.399745 36 H 3.736436 5.609319 3.085252 3.329324 4.065479 37 H 2.446417 6.671207 8.125234 5.281373 6.152045 38 H 4.437064 8.115393 9.422941 7.230982 8.162992 39 H 6.782657 9.961680 11.144225 9.495215 10.453841 40 H 7.123318 9.271558 8.975265 9.024029 9.976830 41 H 4.913294 7.226669 6.696617 6.571048 7.513835 42 H 5.279118 6.486494 2.222153 3.351137 3.507630 43 H 4.676433 6.979378 3.801261 2.606225 2.690578 6 7 8 9 10 6 N 0.000000 7 N 2.248638 0.000000 8 N 2.185211 1.355112 0.000000 9 N 8.206500 6.633981 6.149256 0.000000 10 N 15.709605 14.235686 13.658452 7.611206 0.000000 11 C 1.352770 1.319529 2.090886 7.839106 15.440186 12 C 1.319144 2.198327 1.341365 7.206223 14.606253 13 C 3.609322 2.432018 1.453018 4.882686 12.303757 14 C 4.483306 2.898677 2.443800 3.775271 11.366479 15 C 4.980018 3.824480 3.323749 3.617499 10.991882 16 C 5.603627 4.330847 4.245942 4.051128 11.169221 17 C 6.216092 5.305147 5.188446 4.849380 11.420508 18 C 6.505365 5.979454 5.563683 5.113770 11.275508 19 C 5.742577 5.452438 4.777944 5.061822 11.472171 20 C 4.829448 4.354733 3.568291 4.541858 11.492242 21 C 5.804762 4.367202 3.777135 2.407460 9.941468 22 C 7.095776 5.406819 5.046634 1.298538 8.870039 23 C 9.184160 7.243492 7.166773 2.301764 7.770736 24 C 9.314452 7.569961 7.249905 1.377109 6.862204 25 C 10.647224 8.982177 8.575212 2.457229 5.387852 26 C 11.821320 10.040824 9.744979 3.741893 4.827104 27 C 13.057230 11.340478 10.975610 4.876785 3.506118 28 C 13.242092 11.693259 11.177437 5.071498 2.591436 29 C 12.212573 10.805592 10.180461 4.217109 3.508165 30 C 10.884717 9.434513 8.843318 2.833019 4.829709 31 C 14.602430 13.098050 12.545059 6.472082 1.157071 32 H 2.148589 2.100119 3.132205 8.600506 16.210383 33 H 2.146466 3.227307 2.130425 7.348378 14.521975 34 H 5.889304 4.294891 4.493364 4.148751 11.268078 35 H 7.551569 7.063126 6.644069 5.529913 11.009491 36 H 6.067858 4.913187 4.058850 2.554930 9.686198 37 H 10.035423 8.012602 8.053846 3.344275 7.738780 38 H 11.857853 9.953767 9.800371 4.101608 5.628012 39 H 13.964937 12.177729 11.881872 5.842625 3.485585 40 H 12.535123 11.281461 10.550750 4.846370 3.489156 41 H 10.109822 8.807482 8.109576 2.451240 5.648229 42 H 3.933051 3.307927 2.066831 4.950812 12.109475 43 H 4.152527 2.770244 2.082216 5.049778 12.329889 11 12 13 14 15 11 C 0.000000 12 C 2.089970 0.000000 13 C 3.480550 2.541168 0.000000 14 C 4.075740 3.610154 1.516144 0.000000 15 C 4.748538 4.147433 2.688464 1.558146 0.000000 16 C 5.153512 5.059360 3.900179 2.590435 1.483724 17 C 5.908370 5.761535 4.991180 3.821416 2.455346 18 C 6.492181 5.910862 5.304212 4.363908 2.818568 19 C 5.941349 4.987230 4.491124 3.864094 2.422908 20 C 4.984121 3.929873 3.168306 2.666631 1.473647 21 C 5.514698 4.809068 2.596000 1.471399 1.576118 22 C 6.628890 6.181041 3.869322 2.619492 2.689116 23 C 8.498904 8.396871 6.063803 4.791494 4.901596 24 C 8.812045 8.385732 6.017379 4.834613 4.750695 25 C 10.215633 9.658045 7.288892 6.184706 5.986781 26 C 11.294742 10.882519 8.483140 7.339592 7.202583 27 C 12.588192 12.072642 9.678344 8.584216 8.376555 28 C 12.910123 12.179126 9.842109 8.843016 8.525831 29 C 11.985315 11.105024 8.839552 7.917200 7.532765 30 C 10.620952 9.802432 7.516001 6.549953 6.205017 31 C 14.307711 13.514865 11.197298 10.235467 9.882717 32 H 1.080469 3.133795 4.463150 4.899217 5.536108 33 H 3.147859 1.079836 2.883755 4.047522 4.417480 34 H 5.199854 5.465368 4.172765 2.767807 2.221938 35 H 7.560513 6.962779 6.334103 5.356715 3.801084 36 H 5.993263 4.922213 2.756511 2.181300 2.207953 37 H 9.261929 9.314065 7.004448 5.732033 5.879283 38 H 11.216858 11.000975 8.601190 7.405069 7.374595 39 H 13.435855 13.013344 10.601633 9.482800 9.313374 40 H 12.418709 11.381357 9.210011 8.389609 7.931268 41 H 9.949297 8.987157 6.786621 5.912760 5.499113 42 H 4.146332 2.668735 1.085649 2.172404 2.890661 43 H 3.887852 3.187143 1.093251 2.118672 3.547957 16 17 18 19 20 16 C 0.000000 17 C 1.343517 0.000000 18 C 2.412777 1.451236 0.000000 19 C 2.753390 2.364683 1.342920 0.000000 20 C 2.439968 2.730164 2.352945 1.327761 0.000000 21 C 2.641784 3.734293 4.059671 3.632849 2.647736 22 C 3.128139 4.172721 4.686547 4.607357 3.886694 23 C 4.790096 5.656450 6.386710 6.666206 6.162323 24 C 4.884419 5.635108 6.061733 6.220537 5.790646 25 C 6.137290 6.716138 6.954649 7.133783 6.849834 26 C 7.199198 7.755993 8.104557 8.401807 8.147901 27 C 8.405201 8.861356 9.076469 9.370170 9.205156 28 C 8.695355 9.062606 9.054613 9.247684 9.157061 29 C 7.845507 8.196475 8.046338 8.117101 8.028711 30 C 6.539179 6.989322 6.936207 6.983095 6.796543 31 C 10.057195 10.353743 10.262190 10.457827 10.434434 32 H 5.712824 6.406163 7.117540 6.712203 5.850111 33 H 5.494377 6.094320 5.989848 4.894761 3.895260 34 H 1.081341 2.107192 3.397247 3.834333 3.427677 35 H 3.302620 2.190171 1.088157 2.157924 3.323705 36 H 3.480818 4.386721 4.374299 3.697518 2.720647 37 H 5.621146 6.436046 7.254249 7.636067 7.173228 38 H 7.241781 7.863427 8.394758 8.766681 8.459747 39 H 9.260503 9.712267 9.998326 10.355456 10.197068 40 H 8.342954 8.613066 8.285065 8.265958 8.245157 41 H 5.995902 6.430855 6.233843 6.137402 5.939255 42 H 4.294287 5.224991 5.239458 4.222174 2.925580 43 H 4.685448 5.878156 6.282427 5.517274 4.194778 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889073 2.423687 0.000000 24 C 3.614212 2.219409 1.365040 0.000000 25 C 4.861331 3.587316 2.540249 1.474506 0.000000 26 C 6.101001 4.727529 3.028295 2.508328 1.398861 27 C 7.279997 5.975160 4.410519 3.777515 2.419809 28 C 7.443660 6.306687 5.215518 4.270784 2.796418 29 C 6.471986 5.509346 4.953599 3.761155 2.419308 30 C 5.113955 4.125250 3.772131 2.483227 1.398127 31 C 8.819414 7.723128 6.626432 5.705137 4.230782 32 H 6.348464 7.350287 9.046720 9.484206 10.919355 33 H 5.013972 6.459789 8.786217 8.610914 9.787312 34 H 2.967346 3.102847 4.351240 4.743652 6.085990 35 H 4.877111 5.313080 6.774190 6.362324 7.073343 36 H 1.084869 2.121850 4.471037 3.898640 4.925907 37 H 4.931404 3.482238 1.079464 2.207226 2.944321 38 H 6.306276 4.853502 2.729325 2.737254 2.159373 39 H 8.227095 6.870847 5.071109 4.652073 3.402574 40 H 6.925296 6.141076 5.894603 4.628626 3.402081 41 H 4.447651 3.718451 4.033921 2.669433 2.141463 42 H 2.762746 4.151787 6.481437 6.206881 7.345982 43 H 3.050938 4.061705 6.028462 6.063822 7.327064 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781021 2.418346 1.397036 0.000000 30 C 2.407475 2.782135 2.407443 1.384346 0.000000 31 C 3.718191 2.453198 1.434365 2.454130 3.719959 32 H 11.932450 13.255527 13.655728 12.788398 11.412788 33 H 11.072636 12.192489 12.176313 11.025979 9.778870 34 H 7.006149 8.284065 8.744305 8.033459 6.708343 35 H 8.163442 9.021653 8.927967 7.947196 6.962638 36 H 6.255160 7.311879 7.287591 6.188146 4.900871 37 H 2.916141 4.251980 5.292838 5.313918 4.314258 38 H 1.083977 2.129461 3.382864 3.864923 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865953 40 H 3.864949 3.399746 2.151959 1.083937 2.146312 41 H 3.384666 3.864703 3.392519 2.145918 1.082637 42 H 8.622547 9.727907 9.736725 8.631559 7.368922 43 H 8.446092 9.646876 9.872818 8.940374 7.632447 31 32 33 34 35 31 C 0.000000 32 H 15.068106 0.000000 33 H 13.463336 4.162536 0.000000 34 H 10.136915 5.622721 6.053560 0.000000 35 H 10.050568 8.158510 6.985387 4.186684 0.000000 36 H 8.601262 6.922419 4.898817 3.975931 5.121017 37 H 6.633173 9.729404 9.759360 5.055973 7.586222 38 H 4.580811 11.775634 11.291817 6.889088 8.509496 39 H 2.671458 14.060646 13.174159 9.059908 9.921687 40 H 2.672927 13.270502 11.201702 8.649761 8.127686 41 H 4.597318 10.792764 8.889426 6.311030 6.306842 42 H 11.037758 5.196485 2.577796 4.780638 6.213948 43 H 11.225284 4.789943 3.559238 4.774570 7.292871 36 37 38 39 40 36 H 0.000000 37 H 5.542812 0.000000 38 H 6.619091 2.249382 0.000000 39 H 8.315822 4.701408 2.453663 0.000000 40 H 6.497916 6.335589 4.948828 4.293530 0.000000 41 H 4.081842 4.784116 4.286892 4.948530 2.479366 42 H 2.505706 7.486154 8.871911 10.703940 8.879467 43 H 3.184674 6.905715 8.508573 10.529140 9.357218 41 42 43 41 H 0.000000 42 H 6.532184 0.000000 43 H 6.981271 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183510 0.0636785 0.0615110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2418632419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000117 -0.000092 0.000061 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2342 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3324 1220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000001154 0.000000560 -0.000000332 2 9 -0.000002005 -0.000000099 -0.000000756 3 9 -0.000002057 -0.000000695 0.000001140 4 8 -0.000000430 -0.000000739 0.000000164 5 1 -0.000000956 0.000000242 -0.000000134 6 7 0.000000259 -0.000000626 -0.000002252 7 7 -0.000000122 0.000000857 0.000001514 8 7 -0.000001879 -0.000003190 -0.000003974 9 7 -0.000001129 0.000000131 -0.000000017 10 7 0.000000035 -0.000000523 -0.000001317 11 6 0.000000394 0.000000599 0.000000965 12 6 0.000001057 -0.000000664 0.000004032 13 6 0.000000186 -0.000000810 0.000001860 14 6 0.000002459 0.000000699 -0.000001016 15 6 -0.000002179 -0.000001474 0.000001479 16 6 -0.000000593 0.000000498 -0.000000504 17 6 0.000003908 0.000003190 0.000000752 18 6 -0.000000726 -0.000000447 -0.000000331 19 6 0.000000160 0.000000088 0.000000180 20 6 0.000005730 0.000001546 -0.000001159 21 6 0.000000244 0.000000137 0.000000487 22 6 0.000000064 -0.000000841 -0.000000623 23 6 -0.000000270 0.000000357 0.000000927 24 6 -0.000000302 0.000000111 -0.000000637 25 6 -0.000000185 0.000000775 0.000000193 26 6 -0.000000785 0.000000009 -0.000000237 27 6 -0.000000419 0.000000327 -0.000000272 28 6 -0.000000361 -0.000000405 -0.000000575 29 6 -0.000000025 0.000000155 0.000000486 30 6 0.000000237 -0.000000786 -0.000000266 31 6 0.000000118 0.000000962 0.000001624 32 1 -0.000000133 0.000000065 -0.000000094 33 1 0.000000660 -0.000000650 -0.000000231 34 1 -0.000000002 0.000000557 -0.000000120 35 1 0.000001395 0.000001386 0.000000255 36 1 0.000000493 -0.000000369 -0.000000223 37 1 -0.000000749 -0.000000148 -0.000000724 38 1 -0.000000976 0.000000310 -0.000000306 39 1 -0.000000745 0.000000244 -0.000000238 40 1 0.000000408 -0.000000155 0.000000110 41 1 0.000000239 -0.000000017 0.000000142 42 1 -0.000000113 -0.000000703 -0.000000097 43 1 0.000000252 -0.000000467 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005730 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002988 RMS 0.000000494 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= -4.11D-10 DEPred=-2.80D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.70D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00055 0.00245 0.00464 0.01038 0.01100 Eigenvalues --- 0.01390 0.01464 0.01567 0.01773 0.01803 Eigenvalues --- 0.01879 0.01891 0.01977 0.02089 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02344 0.02410 Eigenvalues --- 0.02433 0.02534 0.02551 0.02559 0.02654 Eigenvalues --- 0.03019 0.03799 0.04643 0.05395 0.05628 Eigenvalues --- 0.05791 0.05906 0.06669 0.06804 0.07306 Eigenvalues --- 0.08336 0.09036 0.09312 0.11106 0.12862 Eigenvalues --- 0.13179 0.15620 0.15892 0.15987 0.15996 Eigenvalues --- 0.15999 0.16003 0.16006 0.16035 0.16165 Eigenvalues --- 0.16845 0.17597 0.18031 0.20202 0.21449 Eigenvalues --- 0.22042 0.22591 0.22927 0.23268 0.23548 Eigenvalues --- 0.23952 0.24156 0.24357 0.24601 0.24991 Eigenvalues --- 0.25041 0.25882 0.26291 0.26765 0.27666 Eigenvalues --- 0.29282 0.30276 0.30830 0.32096 0.33224 Eigenvalues --- 0.33363 0.34256 0.34376 0.34984 0.35157 Eigenvalues --- 0.35285 0.35352 0.35430 0.35449 0.35473 Eigenvalues --- 0.35564 0.35631 0.35664 0.35835 0.35955 Eigenvalues --- 0.35993 0.36218 0.37461 0.40650 0.41731 Eigenvalues --- 0.42543 0.42731 0.45532 0.46054 0.46137 Eigenvalues --- 0.46998 0.47713 0.48525 0.48864 0.49706 Eigenvalues --- 0.51019 0.51951 0.52440 0.52829 0.53930 Eigenvalues --- 0.54978 0.56310 0.58484 0.58772 0.64118 Eigenvalues --- 0.65062 0.70527 1.33550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.66588442D-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= 5.50924921D-04 Quartic linear search produced a step of 0.31996. Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29631 -0.00000 0.00000 -0.00000 0.00000 3.29631 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 0.00000 0.00000 2.53668 R4 2.56068 -0.00000 -0.00000 -0.00001 -0.00001 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85433 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 0.00000 0.00000 2.55637 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56079 -0.00000 0.00000 -0.00000 -0.00000 2.56079 R10 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86510 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00001 2.94446 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78479 0.00000 0.00000 0.00000 0.00000 2.78479 R25 2.97843 -0.00000 0.00000 0.00000 0.00000 2.97843 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50911 R32 2.79120 0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64346 0.00000 -0.00000 -0.00000 -0.00000 2.64346 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64002 -0.00000 0.00000 0.00000 0.00000 2.64002 R44 2.71056 0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61603 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87154 -0.00000 -0.00000 -0.00001 -0.00001 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79478 -0.00000 0.00000 -0.00000 -0.00000 1.79478 A5 1.90633 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09384 0.00000 0.00000 0.00001 0.00001 2.09385 A7 2.28287 -0.00000 -0.00000 -0.00001 -0.00001 2.28286 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 -0.00000 -0.00000 2.15777 A11 2.12554 -0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 -0.00000 -0.00000 -0.00000 1.92750 A13 2.21070 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 -0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 -0.00000 -0.00000 -0.00000 1.93324 A16 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95766 -0.00000 -0.00000 -0.00000 -0.00000 1.95765 A19 1.87560 0.00000 0.00000 0.00000 0.00001 1.87561 A20 1.90872 0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 -0.00000 -0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 -0.00000 -0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 0.00000 -0.00000 0.00000 0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03766 0.00000 0.00000 0.00000 0.00001 2.03767 A27 2.14943 -0.00000 -0.00000 -0.00000 -0.00000 2.14943 A28 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A30 2.10239 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A31 2.10277 0.00000 -0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 -0.00000 -0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A34 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A36 2.08277 0.00000 -0.00000 0.00000 0.00000 2.08277 A37 2.01704 -0.00000 -0.00000 -0.00000 -0.00000 2.01704 A38 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A39 2.17865 -0.00000 -0.00000 -0.00000 -0.00000 2.17864 A40 2.15604 0.00000 -0.00000 0.00000 0.00000 2.15605 A41 2.05887 0.00000 -0.00000 0.00000 0.00000 2.05887 A42 2.12490 0.00000 0.00000 0.00000 0.00000 2.12490 A43 2.08828 -0.00000 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2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 -0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 -0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14089 A77 3.14204 -0.00000 0.00000 -0.00000 0.00000 3.14204 D1 0.01157 -0.00000 0.00000 -0.00000 -0.00000 0.01157 D2 3.12971 -0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01058 0.00000 0.00000 0.00000 0.00000 -0.01058 D4 3.13518 0.00000 0.00001 -0.00000 0.00000 3.13519 D5 -0.80104 -0.00000 -0.00000 -0.00005 -0.00005 -0.80109 D6 1.75670 0.00000 -0.00000 -0.00005 -0.00005 1.75665 D7 2.97819 -0.00000 -0.00000 -0.00005 -0.00005 2.97814 D8 -0.00872 0.00000 -0.00000 0.00001 0.00000 -0.00872 D9 3.13345 0.00000 0.00000 -0.00000 -0.00000 3.13345 D10 0.00912 -0.00000 0.00000 -0.00001 -0.00001 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00000 0.00000 -3.12448 D12 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D13 3.12694 0.00000 0.00000 0.00002 0.00002 3.12697 D14 0.00468 0.00000 0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 0.00000 -0.00000 0.00000 0.00000 -3.13748 D16 -0.00694 0.00000 -0.00000 0.00001 0.00001 -0.00694 D17 3.12702 0.00000 -0.00000 -0.00000 -0.00000 3.12701 D18 -3.13024 -0.00000 -0.00000 -0.00002 -0.00003 -3.13026 D19 0.00372 -0.00000 -0.00000 -0.00003 -0.00003 0.00369 D20 -0.88764 0.00000 -0.00000 0.00005 0.00004 -0.88760 D21 -3.03933 0.00000 -0.00000 0.00005 0.00005 -3.03927 D22 1.17142 0.00000 -0.00000 0.00005 0.00005 1.17147 D23 2.23401 0.00000 0.00000 0.00008 0.00008 2.23409 D24 0.08232 0.00000 0.00000 0.00008 0.00009 0.08241 D25 -1.99012 0.00000 0.00000 0.00008 0.00009 -1.99003 D26 -0.00917 0.00000 -0.00000 0.00000 0.00000 -0.00917 D27 -3.12876 0.00000 -0.00000 0.00000 0.00000 -3.12876 D28 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D29 -3.13916 -0.00000 -0.00000 -0.00000 -0.00000 -3.13916 D30 1.14012 0.00000 -0.00000 0.00001 0.00001 1.14013 D31 -1.37353 0.00000 0.00000 0.00001 0.00001 -1.37352 D32 -2.68110 0.00000 -0.00000 0.00001 0.00001 -2.68109 D33 -3.03256 -0.00000 -0.00000 0.00001 0.00001 -3.03255 D34 0.73698 -0.00000 0.00000 0.00001 0.00001 0.73699 D35 -0.57059 -0.00000 -0.00000 0.00000 0.00000 -0.57059 D36 -0.93418 -0.00000 -0.00000 0.00001 0.00001 -0.93417 D37 2.83536 0.00000 0.00000 0.00001 0.00001 2.83537 D38 1.52779 -0.00000 -0.00000 0.00000 0.00000 1.52779 D39 -0.04783 -0.00000 -0.00000 0.00000 0.00000 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D58 -2.04749 -0.00000 0.00000 0.00001 0.00002 -2.04748 D59 -0.19822 -0.00000 0.00000 0.00001 0.00001 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00001 0.00001 -2.55589 D61 2.32003 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03766 -0.00000 0.00000 -0.00000 -0.00000 -0.03766 D63 3.13711 0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92829 D67 -2.83188 -0.00000 0.00000 0.00000 0.00001 -2.83188 D68 0.50985 0.00000 0.00000 0.00001 0.00001 0.50986 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44039 0.00000 0.00000 0.00001 0.00001 -2.44038 D71 -0.27417 0.00000 -0.00000 -0.00000 -0.00001 -0.27417 D72 2.65292 -0.00000 -0.00000 -0.00000 -0.00001 2.65292 D73 2.73281 -0.00000 0.00000 -0.00000 -0.00000 2.73280 D74 -0.24571 0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12207 0.00000 -0.00000 0.00002 0.00001 -0.12206 D76 2.99474 0.00000 -0.00000 0.00002 0.00002 2.99475 D77 1.21129 0.00000 -0.00000 0.00001 0.00001 1.21129 D78 -1.95509 0.00000 -0.00000 0.00001 0.00001 -1.95508 D79 -2.71498 0.00000 -0.00000 0.00001 0.00001 -2.71497 D80 0.40183 0.00000 -0.00000 0.00001 0.00001 0.40184 D81 0.00802 -0.00000 -0.00000 -0.00000 -0.00000 0.00802 D82 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D83 -3.13818 -0.00000 -0.00001 0.00001 -0.00000 -3.13819 D84 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D85 -3.09965 -0.00000 -0.00006 0.00004 -0.00002 -3.09967 D86 0.04207 -0.00000 -0.00006 0.00004 -0.00002 0.04205 D87 0.04391 -0.00000 -0.00006 0.00004 -0.00002 0.04389 D88 -3.09756 -0.00000 -0.00006 0.00004 -0.00002 -3.09758 D89 -3.13965 -0.00000 -0.00000 0.00000 -0.00000 -3.13965 D90 0.00481 -0.00000 -0.00001 0.00000 -0.00000 0.00481 D91 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D92 -3.13691 -0.00000 -0.00001 0.00000 -0.00000 -3.13691 D93 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D94 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D95 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D96 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D97 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13760 0.00000 0.00001 -0.00000 0.00000 3.13760 D100 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D101 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D102 -3.14070 0.00000 -0.00000 0.00000 -0.00000 -3.14070 D103 3.14008 0.00000 0.00000 -0.00000 0.00000 3.14008 D104 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D105 0.00059 -0.00000 -0.00000 0.00000 -0.00000 0.00059 D106 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D112 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.070897D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674173 5.298393 7.287484 2 9 0 -1.137995 7.910955 3.752405 3 9 0 3.818894 9.714037 3.890396 4 8 0 3.131652 5.688416 4.876384 5 1 0 3.392829 5.428554 3.966905 6 7 0 5.362000 7.361294 0.982729 7 7 0 4.546646 5.968579 2.548590 8 7 0 5.013009 7.103163 3.124392 9 7 0 2.002963 7.549932 8.467928 10 7 0 -0.396945 9.351656 15.462546 11 6 0 4.776044 6.175305 1.265703 12 6 0 5.488614 7.918756 2.171573 13 6 0 4.923089 7.276293 4.564255 14 6 0 3.513626 7.003100 5.051563 15 6 0 2.371960 8.053257 4.904676 16 6 0 1.031627 7.535285 4.535013 17 6 0 0.076066 8.370498 4.094151 18 6 0 0.272483 9.803204 4.216053 19 6 0 1.549666 10.217397 4.189969 20 6 0 2.587136 9.407400 4.364641 21 6 0 3.010203 7.632009 6.282845 22 6 0 2.258966 6.940578 7.350184 23 6 0 1.041602 5.497569 8.870056 24 6 0 1.310519 6.747814 9.347449 25 6 0 0.937065 7.290365 10.666669 26 6 0 0.277328 6.508227 11.620514 27 6 0 -0.068025 7.033462 12.852823 28 6 0 0.244915 8.362009 13.155133 29 6 0 0.904947 9.152372 12.210997 30 6 0 1.245600 8.617427 10.980467 31 6 0 -0.110379 8.910245 14.432086 32 1 0 4.511026 5.444608 0.515196 33 1 0 5.902958 8.892545 2.386280 34 1 0 0.828005 6.478112 4.636115 35 1 0 -0.575214 10.420516 4.506607 36 1 0 3.610424 8.437959 6.691649 37 1 0 0.516384 4.688408 9.354460 38 1 0 0.030059 5.475087 11.404910 39 1 0 -0.578827 6.420012 13.585927 40 1 0 1.147287 10.182398 12.446024 41 1 0 1.756828 9.222741 10.242670 42 1 0 5.251765 8.282659 4.804740 43 1 0 5.584025 6.553403 5.049838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218290 0.000000 3 F 5.969752 5.276447 0.000000 4 O 2.844252 4.942964 4.201202 0.000000 5 H 3.741252 5.170754 4.307290 0.981271 0.000000 6 N 7.589833 7.086831 4.046122 4.788895 4.064286 7 N 5.581879 6.126757 4.044567 2.738490 1.906447 8 N 5.633503 6.235526 2.971420 2.934363 2.477726 9 N 2.563392 5.677333 5.379104 4.199807 5.166351 10 N 9.356821 11.821682 12.321496 11.744665 12.724106 11 C 6.830258 6.646204 4.508633 3.997262 3.125286 12 C 6.898464 6.812565 2.994220 4.224416 3.717074 13 C 4.677982 6.148059 2.759697 2.414130 2.472379 14 C 3.359904 4.914224 2.964907 1.380213 1.915795 15 C 3.708633 3.696994 2.424989 2.484030 2.968274 16 C 3.604532 2.336849 3.596018 2.817368 3.215018 17 C 4.710536 1.342354 3.981880 4.140296 4.435328 18 C 5.629542 2.405207 3.562448 5.053945 5.379237 19 C 5.814353 3.568566 2.343611 4.846186 5.136149 20 C 5.124495 4.060885 1.355050 3.793313 4.079038 21 C 2.870547 4.867081 3.273015 2.402173 3.219502 22 C 1.744330 5.042320 4.700594 2.906747 3.875363 23 C 1.715911 6.063449 7.091471 4.511557 5.438191 24 C 2.544902 6.217124 6.698496 4.942598 5.918337 25 C 3.991262 7.245554 7.752226 6.396081 7.374547 26 C 4.710629 8.116522 9.087059 7.369027 8.333653 27 C 6.084301 9.205022 10.130090 8.698889 9.670200 28 C 6.771841 9.514578 10.021810 9.166191 10.145840 29 C 6.299670 8.789909 8.833966 8.411526 9.381974 30 C 4.983752 7.643658 7.621910 7.028238 7.998097 31 C 8.202161 10.775442 11.278852 10.592563 11.572150 32 H 7.343909 6.962315 5.486260 4.580619 3.628349 33 H 7.404212 7.239119 2.698247 4.913980 4.560521 34 H 3.022829 2.588270 4.469085 2.447067 2.850918 35 H 6.247332 2.680194 4.492996 6.022488 6.399713 36 H 3.736437 5.609311 3.085264 3.329323 4.065475 37 H 2.446415 6.671192 8.125239 5.281364 6.152032 38 H 4.437063 8.115333 9.422945 7.230978 8.162984 39 H 6.782656 9.961613 11.144231 9.495211 10.453833 40 H 7.123318 9.271514 8.975279 9.024026 9.976821 41 H 4.913294 7.226639 6.696631 6.571044 7.513826 42 H 5.279112 6.486494 2.222158 3.351136 3.507638 43 H 4.676436 6.979387 3.801263 2.606228 2.690607 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355111 0.000000 9 N 8.206517 6.633971 6.149257 0.000000 10 N 15.709617 14.235680 13.658454 7.611205 0.000000 11 C 1.352771 1.319529 2.090884 7.839109 15.440187 12 C 1.319145 2.198326 1.341364 7.206239 14.606265 13 C 3.609321 2.432023 1.453019 4.882692 12.303765 14 C 4.483325 2.898662 2.443798 3.775272 11.366479 15 C 4.980042 3.824433 3.323737 3.617494 10.991874 16 C 5.603670 4.330797 4.245937 4.051115 11.169199 17 C 6.216151 5.305097 5.188446 4.849349 11.420456 18 C 6.505420 5.979402 5.563680 5.113730 11.275444 19 C 5.742613 5.452383 4.777935 5.061796 11.472131 20 C 4.829466 4.354677 3.568275 4.541851 11.492230 21 C 5.804779 4.367187 3.777133 2.407459 9.941467 22 C 7.095795 5.406808 5.046633 1.298538 8.870038 23 C 9.184184 7.243488 7.166775 2.301764 7.770736 24 C 9.314473 7.569955 7.249907 1.377109 6.862203 25 C 10.647242 8.982172 8.575215 2.457229 5.387851 26 C 11.821340 10.040822 9.744984 3.741893 4.827105 27 C 13.057250 11.340476 10.975615 4.876785 3.506119 28 C 13.242108 11.693254 11.177441 5.071498 2.591435 29 C 12.212587 10.805584 10.180463 4.217110 3.508163 30 C 10.884732 9.434504 8.843319 2.833019 4.829707 31 C 14.602444 13.098045 12.545063 6.472082 1.157070 32 H 2.148588 2.100120 3.132203 8.600507 16.210382 33 H 2.146467 3.227306 2.130424 7.348402 14.521993 34 H 5.889342 4.294843 4.493357 4.148749 11.268068 35 H 7.551626 7.063075 6.644064 5.529856 11.009398 36 H 6.067865 4.913175 4.058848 2.554935 9.686201 37 H 10.035447 8.012598 8.053845 3.344275 7.738783 38 H 11.857876 9.953769 9.800378 4.101609 5.628013 39 H 13.964957 12.177729 11.881879 5.842625 3.485587 40 H 12.535133 11.281451 10.550750 4.846370 3.489153 41 H 10.109834 8.807470 8.109575 2.451240 5.648227 42 H 3.933043 3.307926 2.066829 4.950814 12.109480 43 H 4.152512 2.770274 2.082219 5.049794 12.329911 11 12 13 14 15 11 C 0.000000 12 C 2.089971 0.000000 13 C 3.480552 2.541162 0.000000 14 C 4.075743 3.610173 1.516142 0.000000 15 C 4.748520 4.147466 2.688459 1.558142 0.000000 16 C 5.153503 5.059410 3.900180 2.590437 1.483725 17 C 5.908365 5.761601 4.991183 3.821418 2.455345 18 C 6.492171 5.910928 5.304211 4.363905 2.818567 19 C 5.941327 4.987283 4.491121 3.864090 2.422907 20 C 4.984092 3.929909 3.168302 2.666628 1.473649 21 C 5.514698 4.809085 2.596000 1.471399 1.576119 22 C 6.628894 6.181058 3.869322 2.619492 2.689114 23 C 8.498915 8.396888 6.063804 4.791494 4.901595 24 C 8.812052 8.385749 6.017383 4.834614 4.750692 25 C 10.215639 9.658060 7.288898 6.184707 5.986777 26 C 11.294751 10.882536 8.483149 7.339594 7.202575 27 C 12.588200 12.072659 9.678354 8.584218 8.376548 28 C 12.910126 12.179140 9.842118 8.843017 8.525826 29 C 11.985315 11.105037 8.839559 7.917201 7.532763 30 C 10.620953 9.802445 7.516006 6.549954 6.205016 31 C 14.307714 13.514879 11.197307 10.235469 9.882711 32 H 1.080469 3.133795 4.463154 4.899218 5.536080 33 H 3.147860 1.079836 2.883746 4.047548 4.417541 34 H 5.199844 5.465410 4.172765 2.767810 2.221937 35 H 7.560505 6.962844 6.334097 5.356708 3.801080 36 H 5.993259 4.922220 2.756512 2.181300 2.207954 37 H 9.261941 9.314080 7.004446 5.732031 5.879282 38 H 11.216871 11.000994 8.601200 7.405072 7.374586 39 H 13.435864 13.013361 10.601644 9.482802 9.313365 40 H 12.418706 11.381369 9.210017 8.389610 7.931268 41 H 9.949295 8.987169 6.786624 5.912760 5.499115 42 H 4.146327 2.668724 1.085649 2.172399 2.890655 43 H 3.887862 3.187115 1.093251 2.118674 3.547956 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412776 1.451236 0.000000 19 C 2.753388 2.364681 1.342920 0.000000 20 C 2.439969 2.730165 2.352947 1.327761 0.000000 21 C 2.641786 3.734287 4.059658 3.632840 2.647735 22 C 3.128134 4.172705 4.686525 4.607343 3.886692 23 C 4.790092 5.656434 6.386687 6.666192 6.162322 24 C 4.884407 5.635079 6.061695 6.220514 5.790641 25 C 6.137274 6.716100 6.954601 7.133754 6.849827 26 C 7.199177 7.755946 8.104501 8.401773 8.147890 27 C 8.405178 8.861307 9.076410 9.370134 9.205145 28 C 8.695336 9.062559 9.054555 9.247649 9.157052 29 C 7.845493 8.196436 8.046286 8.117070 8.028705 30 C 6.539167 6.989287 6.936161 6.983067 6.796539 31 C 10.057174 10.353694 10.262129 10.457789 10.434424 32 H 5.712799 6.406139 7.117510 6.712163 5.850068 33 H 5.494458 6.094425 5.989960 4.894863 3.895338 34 H 1.081341 2.107193 3.397248 3.834332 3.427677 35 H 3.302620 2.190173 1.088157 2.157923 3.323705 36 H 3.480818 4.386711 4.374279 3.697503 2.720643 37 H 5.621144 6.436033 7.254230 7.636057 7.173228 38 H 7.241757 7.863379 8.394703 8.766646 8.459736 39 H 9.260478 9.712214 9.998263 10.355416 10.197055 40 H 8.342942 8.613030 8.285017 8.265929 8.245153 41 H 5.995896 6.430829 6.233805 6.137380 5.939254 42 H 4.294285 5.224989 5.239452 4.222167 2.925573 43 H 4.685453 5.878161 6.282427 5.517272 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477040 0.000000 23 C 3.889073 2.423687 0.000000 24 C 3.614212 2.219409 1.365040 0.000000 25 C 4.861331 3.587317 2.540249 1.474506 0.000000 26 C 6.101001 4.727530 3.028294 2.508328 1.398861 27 C 7.279997 5.975161 4.410519 3.777515 2.419809 28 C 7.443660 6.306687 5.215517 4.270784 2.796417 29 C 6.471986 5.509347 4.953600 3.761156 2.419308 30 C 5.113955 4.125250 3.772130 2.483226 1.398126 31 C 8.819414 7.723129 6.626432 5.705137 4.230782 32 H 6.348461 7.350290 9.046733 9.484213 10.919360 33 H 5.014000 6.459814 8.786239 8.610937 9.787334 34 H 2.967353 3.102852 4.351246 4.743651 6.085986 35 H 4.877089 5.313047 6.774155 6.362270 7.073274 36 H 1.084869 2.121852 4.471040 3.898645 4.925912 37 H 4.931404 3.482239 1.079464 2.207228 2.944324 38 H 6.306277 4.853504 2.729325 2.737254 2.159374 39 H 8.227095 6.870848 5.071108 4.652072 3.402574 40 H 6.925296 6.141076 5.894603 4.628626 3.402081 41 H 4.447650 3.718452 4.033922 2.669433 2.141463 42 H 2.762742 4.151785 6.481435 6.206882 7.345985 43 H 3.050944 4.061713 6.028470 6.063836 7.327082 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781021 2.418346 1.397036 0.000000 30 C 2.407475 2.782135 2.407443 1.384346 0.000000 31 C 3.718191 2.453198 1.434365 2.454129 3.719959 32 H 11.932459 13.255535 13.655730 12.788397 11.412786 33 H 11.072658 12.192512 12.176335 11.026001 9.778892 34 H 7.006139 8.284055 8.744297 8.033457 6.708343 35 H 8.163364 9.021568 8.927882 7.947118 6.962569 36 H 6.255167 7.311886 7.287596 6.188150 4.900874 37 H 2.916143 4.251982 5.292840 5.313922 4.314261 38 H 1.083977 2.129461 3.382864 3.864924 3.395879 39 H 2.145608 1.083827 2.153018 3.399678 3.865953 40 H 3.864949 3.399746 2.151959 1.083937 2.146313 41 H 3.384666 3.864703 3.392519 2.145918 1.082638 42 H 8.622553 9.727914 9.736731 8.631563 7.368924 43 H 8.446115 9.646901 9.872840 8.940392 7.632463 31 32 33 34 35 31 C 0.000000 32 H 15.068107 0.000000 33 H 13.463357 4.162536 0.000000 34 H 10.136907 5.622699 6.053626 0.000000 35 H 10.050479 8.158483 6.985498 4.186687 0.000000 36 H 8.601268 6.922413 4.898832 3.975937 5.120987 37 H 6.633176 9.729419 9.759379 5.055979 7.586193 38 H 4.580811 11.775647 11.291840 6.889076 8.509419 39 H 2.671458 14.060655 13.174181 9.059894 9.921598 40 H 2.672927 13.270496 11.201722 8.649761 8.127611 41 H 4.597317 10.792759 8.889448 6.311034 6.306782 42 H 11.037765 5.196481 2.577782 4.780636 6.213935 43 H 11.225307 4.789962 3.559192 4.774575 7.292865 36 37 38 39 40 36 H 0.000000 37 H 5.542813 0.000000 38 H 6.619098 2.249382 0.000000 39 H 8.315829 4.701410 2.453663 0.000000 40 H 6.497919 6.335593 4.948828 4.293530 0.000000 41 H 4.081844 4.784119 4.286893 4.948530 2.479366 42 H 2.505702 7.486149 8.871918 10.703949 8.879470 43 H 3.184681 6.905720 8.508598 10.529167 9.357234 41 42 43 41 H 0.000000 42 H 6.532184 0.000000 43 H 6.981282 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183521 0.0636785 0.0615110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427185435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000043 -0.000034 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2113 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3245. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3296 2589. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000832 0.000000472 -0.000000624 2 9 -0.000000593 0.000000713 -0.000000316 3 9 -0.000000621 -0.000000469 0.000000642 4 8 -0.000000685 0.000000304 0.000001074 5 1 -0.000000286 -0.000000784 -0.000001697 6 7 0.000000125 -0.000000995 -0.000000598 7 7 -0.000000107 0.000000004 0.000001698 8 7 -0.000000910 -0.000002614 -0.000001791 9 7 -0.000000734 0.000000161 0.000000137 10 7 -0.000000618 0.000000270 0.000000691 11 6 0.000000583 0.000001746 -0.000000198 12 6 0.000000614 -0.000000534 0.000001292 13 6 -0.000000058 -0.000000579 0.000001003 14 6 0.000001582 -0.000000812 -0.000000385 15 6 -0.000001646 0.000000321 0.000001614 16 6 0.000000250 -0.000000145 -0.000000268 17 6 0.000001972 0.000002370 0.000000108 18 6 -0.000000337 0.000000170 -0.000000363 19 6 0.000000611 -0.000000585 0.000000581 20 6 0.000003307 0.000001174 -0.000000841 21 6 0.000000080 0.000000593 -0.000000108 22 6 -0.000000372 -0.000001087 -0.000000016 23 6 -0.000000434 -0.000000032 0.000000770 24 6 -0.000000343 0.000000396 -0.000000692 25 6 -0.000000292 0.000000235 -0.000000072 26 6 -0.000000971 0.000000085 0.000000299 27 6 -0.000000306 0.000000039 -0.000000774 28 6 -0.000000355 -0.000000083 -0.000000513 29 6 -0.000000074 -0.000000472 0.000000103 30 6 0.000000405 0.000000138 0.000000099 31 6 0.000000830 0.000000215 -0.000000296 32 1 -0.000000187 -0.000000073 0.000000119 33 1 0.000000730 -0.000000799 -0.000000177 34 1 -0.000000198 0.000000661 -0.000000032 35 1 0.000001163 0.000001181 0.000000106 36 1 0.000000370 -0.000000424 0.000000039 37 1 -0.000000750 0.000000145 -0.000000583 38 1 -0.000000909 0.000000381 -0.000000352 39 1 -0.000000782 0.000000244 -0.000000187 40 1 0.000000428 -0.000000040 0.000000150 41 1 0.000000198 -0.000000154 0.000000189 42 1 0.000000230 -0.000000723 -0.000000039 43 1 -0.000000078 -0.000000616 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001702 RMS 0.000000345 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= -2.27D-10 DEPred=-2.07D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.16D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00053 0.00273 0.00386 0.01014 0.01107 Eigenvalues --- 0.01375 0.01464 0.01565 0.01765 0.01803 Eigenvalues --- 0.01880 0.01891 0.01973 0.02082 0.02094 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02209 Eigenvalues --- 0.02229 0.02236 0.02239 0.02343 0.02420 Eigenvalues --- 0.02429 0.02534 0.02541 0.02558 0.02655 Eigenvalues --- 0.03033 0.03783 0.04688 0.05342 0.05613 Eigenvalues --- 0.05790 0.05919 0.06701 0.06796 0.07383 Eigenvalues --- 0.08382 0.09073 0.09299 0.10827 0.13032 Eigenvalues --- 0.13185 0.14896 0.15827 0.15987 0.15997 Eigenvalues --- 0.15999 0.16003 0.16008 0.16037 0.16122 Eigenvalues --- 0.16853 0.17525 0.18080 0.20164 0.21438 Eigenvalues --- 0.22052 0.22594 0.22811 0.23059 0.23582 Eigenvalues --- 0.23942 0.24095 0.24371 0.24696 0.24996 Eigenvalues --- 0.25014 0.25447 0.25904 0.26640 0.27688 Eigenvalues --- 0.28971 0.30120 0.30846 0.32184 0.33160 Eigenvalues --- 0.33400 0.34094 0.34372 0.34984 0.35164 Eigenvalues --- 0.35290 0.35351 0.35432 0.35450 0.35473 Eigenvalues --- 0.35509 0.35627 0.35654 0.35835 0.35907 Eigenvalues --- 0.35969 0.36256 0.36912 0.40445 0.42146 Eigenvalues --- 0.42525 0.42734 0.45987 0.46097 0.46279 Eigenvalues --- 0.46957 0.47641 0.48592 0.48923 0.50002 Eigenvalues --- 0.50881 0.51407 0.52207 0.52730 0.53910 Eigenvalues --- 0.54823 0.56247 0.58370 0.58869 0.64564 Eigenvalues --- 0.65422 0.71237 1.37411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.26662019D-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= 5.31542300D-04 Quartic linear search produced a step of 1.72890. Iteration 1 RMS(Cart)= 0.00042107 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29631 -0.00000 0.00000 0.00000 0.00000 3.29631 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00001 -0.00000 0.00001 2.53669 R4 2.56067 -0.00000 -0.00001 0.00000 -0.00001 2.56067 R5 1.85433 0.00000 -0.00001 -0.00000 -0.00001 1.85432 R6 2.60822 0.00000 0.00001 0.00000 0.00001 2.60823 R7 2.55637 -0.00000 0.00000 0.00000 0.00001 2.55637 R8 2.49282 -0.00000 0.00001 0.00000 0.00001 2.49283 R9 2.56079 -0.00000 -0.00001 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00001 -0.00000 -0.00001 2.53480 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 -0.00000 -0.00000 2.18654 R16 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04060 R18 2.86509 -0.00000 -0.00001 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94446 0.00000 -0.00001 -0.00001 -0.00002 2.94444 R22 2.78054 0.00000 0.00000 -0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78479 0.00000 0.00001 -0.00000 0.00000 2.78479 R25 2.97843 -0.00000 0.00000 0.00001 0.00002 2.97845 R26 2.53888 0.00000 -0.00000 0.00000 -0.00000 2.53887 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50911 0.00000 0.00000 0.00000 0.00000 2.50911 R32 2.79120 0.00000 -0.00000 -0.00000 -0.00001 2.79120 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64346 0.00000 -0.00000 -0.00000 -0.00000 2.64346 R38 2.64208 0.00000 -0.00000 0.00000 -0.00000 2.64207 R39 2.61420 -0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.64002 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R44 2.71056 0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00001 0.00001 -0.00000 1.87153 A3 1.79625 -0.00000 -0.00000 0.00000 -0.00000 1.79625 A4 1.79478 -0.00000 -0.00000 0.00000 0.00000 1.79478 A5 1.90634 0.00000 0.00000 -0.00000 0.00000 1.90634 A6 2.09385 0.00000 0.00001 -0.00000 0.00001 2.09386 A7 2.28286 -0.00000 -0.00002 0.00000 -0.00001 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 -0.00000 -0.00001 2.15777 A11 2.12555 -0.00000 0.00000 0.00000 0.00001 2.12555 A12 1.92750 0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 0.00000 2.14496 A15 1.93324 0.00000 -0.00000 -0.00000 -0.00001 1.93324 A16 1.88727 -0.00000 -0.00001 0.00000 -0.00001 1.88727 A17 1.90069 0.00000 0.00001 0.00000 0.00001 1.90070 A18 1.95765 0.00000 -0.00001 -0.00000 -0.00001 1.95764 A19 1.87561 -0.00000 0.00001 0.00000 0.00001 1.87562 A20 1.90872 0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 -0.00000 -0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 -0.00001 -0.00000 -0.00001 2.00275 A24 2.12870 0.00000 0.00000 -0.00001 -0.00001 2.12870 A25 2.10599 0.00000 0.00000 0.00001 0.00001 2.10600 A26 2.03767 0.00000 0.00001 0.00001 0.00002 2.03769 A27 2.14943 -0.00000 -0.00000 0.00000 -0.00000 2.14943 A28 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A29 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10238 -0.00000 -0.00001 -0.00001 -0.00002 2.10237 A31 2.10277 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A32 2.08072 0.00000 -0.00000 0.00000 -0.00000 2.08072 A33 2.09962 0.00000 0.00000 0.00000 0.00001 2.09963 A34 2.11062 -0.00000 -0.00000 0.00000 -0.00000 2.11062 A35 2.07346 -0.00000 0.00000 -0.00000 0.00000 2.07347 A36 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01704 -0.00000 -0.00000 0.00001 0.00000 2.01704 A38 2.06809 0.00000 0.00001 -0.00000 0.00000 2.06810 A39 2.17864 -0.00000 -0.00000 -0.00000 -0.00001 2.17864 A40 2.15605 0.00000 0.00000 -0.00001 -0.00001 2.15604 A41 2.05887 0.00000 0.00000 -0.00000 0.00000 2.05887 A42 2.12490 0.00000 0.00000 -0.00000 0.00000 2.12490 A43 2.08828 -0.00000 -0.00001 0.00001 -0.00000 2.08828 A44 2.18784 0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 -0.00000 0.00000 0.00000 2.03037 A46 2.15438 -0.00000 -0.00001 -0.00000 -0.00001 2.15437 A47 1.93369 0.00000 -0.00000 -0.00000 -0.00001 1.93369 A48 1.93570 0.00000 0.00001 0.00000 0.00001 1.93571 A49 1.98956 0.00000 -0.00000 -0.00000 -0.00000 1.98955 A50 2.19598 0.00000 0.00000 -0.00000 0.00000 2.19598 A51 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A52 1.93504 -0.00000 0.00000 0.00000 0.00000 1.93504 A53 2.10161 -0.00000 -0.00001 -0.00001 -0.00001 2.10160 A54 2.24653 0.00000 0.00001 0.00000 0.00001 2.24654 A55 1.99235 -0.00000 -0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21431 0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 -0.00000 -0.00000 0.00000 0.00000 2.12208 A59 2.08767 0.00000 0.00000 -0.00000 0.00000 2.08767 A60 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 -0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A70 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 -0.00000 0.00000 -0.00000 2.10123 A76 3.14089 -0.00000 0.00000 -0.00000 0.00000 3.14089 A77 3.14204 -0.00000 0.00000 0.00001 0.00001 3.14205 D1 0.01157 -0.00000 -0.00001 0.00000 -0.00000 0.01157 D2 3.12971 -0.00000 -0.00000 0.00001 0.00001 3.12972 D3 -0.01058 0.00000 0.00000 0.00001 0.00002 -0.01056 D4 3.13519 0.00000 0.00001 0.00007 0.00008 3.13527 D5 -0.80109 -0.00000 -0.00009 -0.00001 -0.00009 -0.80119 D6 1.75665 0.00000 -0.00009 -0.00002 -0.00011 1.75654 D7 2.97814 -0.00000 -0.00008 -0.00001 -0.00010 2.97804 D8 -0.00872 -0.00000 0.00001 -0.00000 0.00000 -0.00871 D9 3.13345 0.00000 -0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 -0.00001 -0.00000 -0.00001 0.00910 D11 -3.12448 0.00000 0.00000 0.00001 0.00001 -3.12447 D12 0.00133 -0.00000 -0.00000 -0.00000 -0.00001 0.00133 D13 3.12697 -0.00000 0.00004 0.00001 0.00005 3.12701 D14 0.00468 0.00000 -0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00001 0.00000 0.00001 -3.13747 D16 -0.00694 0.00000 0.00001 0.00000 0.00001 -0.00692 D17 3.12701 0.00000 -0.00000 -0.00001 -0.00001 3.12701 D18 -3.13026 0.00000 -0.00004 -0.00001 -0.00005 -3.13031 D19 0.00369 0.00000 -0.00006 -0.00002 -0.00007 0.00361 D20 -0.88760 0.00000 0.00008 0.00001 0.00008 -0.88751 D21 -3.03927 0.00000 0.00009 0.00001 0.00010 -3.03917 D22 1.17147 0.00000 0.00009 0.00001 0.00010 1.17157 D23 2.23409 0.00000 0.00014 0.00002 0.00016 2.23424 D24 0.08241 0.00000 0.00015 0.00002 0.00017 0.08258 D25 -1.99003 0.00000 0.00015 0.00002 0.00017 -1.98986 D26 -0.00917 0.00000 0.00001 -0.00002 -0.00001 -0.00918 D27 -3.12876 0.00000 0.00000 -0.00003 -0.00002 -3.12878 D28 0.00071 0.00000 -0.00000 0.00003 0.00003 0.00074 D29 -3.13916 -0.00000 -0.00000 -0.00001 -0.00001 -3.13917 D30 1.14013 0.00000 0.00002 0.00001 0.00003 1.14016 D31 -1.37352 0.00000 0.00002 0.00002 0.00004 -1.37348 D32 -2.68109 0.00000 0.00002 0.00001 0.00003 -2.68107 D33 -3.03255 -0.00000 0.00001 0.00001 0.00001 -3.03254 D34 0.73699 -0.00000 0.00001 0.00002 0.00003 0.73701 D35 -0.57059 0.00000 0.00000 0.00001 0.00001 -0.57058 D36 -0.93417 -0.00000 0.00001 0.00001 0.00002 -0.93415 D37 2.83537 -0.00000 0.00001 0.00002 0.00003 2.83540 D38 1.52779 0.00000 0.00001 0.00001 0.00002 1.52781 D39 -0.04783 0.00000 0.00000 0.00001 0.00001 -0.04783 D40 -2.56731 0.00000 -0.00001 -0.00002 -0.00003 -2.56734 D41 2.45171 0.00000 0.00000 -0.00000 -0.00000 2.45171 D42 -0.06777 0.00000 -0.00001 -0.00003 -0.00004 -0.06781 D43 0.09723 0.00000 -0.00001 -0.00001 -0.00002 0.09721 D44 2.66408 0.00000 0.00000 0.00001 0.00001 2.66408 D45 -2.35269 -0.00000 -0.00001 -0.00001 -0.00002 -2.35271 D46 0.21415 0.00000 0.00001 0.00000 0.00001 0.21416 D47 -2.87677 0.00000 -0.00003 -0.00003 -0.00006 -2.87683 D48 0.27798 0.00000 -0.00003 -0.00002 -0.00006 0.27793 D49 -0.28584 -0.00000 -0.00002 -0.00001 -0.00002 -0.28586 D50 2.86891 -0.00000 -0.00002 -0.00000 -0.00002 2.86889 D51 2.28569 -0.00000 -0.00004 -0.00003 -0.00007 2.28563 D52 -0.84274 -0.00000 -0.00004 -0.00003 -0.00006 -0.84281 D53 0.08182 -0.00000 0.00004 0.00002 0.00005 0.08188 D54 3.06645 -0.00000 0.00003 0.00003 0.00006 3.06651 D55 -2.46767 0.00000 0.00002 -0.00001 0.00001 -2.46766 D56 0.51696 -0.00000 0.00002 0.00000 0.00002 0.51698 D57 1.25108 0.00000 0.00003 0.00001 0.00005 1.25113 D58 -2.04748 -0.00000 0.00003 0.00002 0.00006 -2.04742 D59 -0.19821 -0.00000 0.00002 0.00001 0.00003 -0.19818 D60 -2.55589 -0.00000 0.00001 0.00002 0.00003 -2.55586 D61 2.32003 -0.00000 -0.00000 -0.00001 -0.00001 2.32002 D62 -0.03766 0.00000 -0.00000 -0.00000 -0.00001 -0.03766 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20001 -0.00000 0.00001 0.00001 0.00001 -0.19999 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92829 -0.00000 0.00001 0.00001 0.00001 2.92830 D67 -2.83188 -0.00000 0.00001 0.00000 0.00001 -2.83186 D68 0.50986 0.00000 0.00002 -0.00000 0.00001 0.50988 D69 0.50106 -0.00000 0.00001 -0.00000 0.00001 0.50106 D70 -2.44038 0.00000 0.00001 -0.00001 0.00000 -2.44038 D71 -0.27417 0.00000 -0.00001 -0.00000 -0.00001 -0.27418 D72 2.65292 0.00000 -0.00001 0.00001 -0.00001 2.65291 D73 2.73280 -0.00000 -0.00001 0.00001 0.00001 2.73281 D74 -0.24571 -0.00000 -0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12206 -0.00000 0.00002 -0.00000 0.00002 -0.12204 D76 2.99475 0.00000 0.00003 0.00001 0.00003 2.99478 D77 1.21129 0.00000 0.00001 -0.00001 0.00000 1.21130 D78 -1.95508 0.00000 0.00001 -0.00000 0.00001 -1.95507 D79 -2.71497 -0.00000 0.00001 -0.00002 -0.00000 -2.71498 D80 0.40184 0.00000 0.00001 -0.00001 0.00001 0.40184 D81 0.00802 -0.00000 -0.00000 -0.00002 -0.00003 0.00799 D82 -3.13546 -0.00000 -0.00000 0.00002 0.00001 -3.13544 D83 -3.13819 -0.00000 -0.00000 -0.00009 -0.00010 -3.13828 D84 0.00152 -0.00000 -0.00000 -0.00005 -0.00006 0.00147 D85 -3.09967 -0.00000 -0.00003 -0.00069 -0.00072 -3.10039 D86 0.04205 -0.00000 -0.00003 -0.00069 -0.00072 0.04133 D87 0.04389 -0.00000 -0.00003 -0.00073 -0.00076 0.04312 D88 -3.09758 -0.00000 -0.00003 -0.00073 -0.00076 -3.09834 D89 -3.13965 -0.00000 -0.00000 -0.00004 -0.00004 -3.13969 D90 0.00481 -0.00000 -0.00000 -0.00009 -0.00009 0.00472 D91 0.00182 -0.00000 -0.00000 -0.00004 -0.00004 0.00178 D92 -3.13691 -0.00000 -0.00001 -0.00009 -0.00009 -3.13700 D93 3.14020 0.00000 0.00000 0.00003 0.00003 3.14023 D94 -0.00088 0.00000 0.00000 0.00004 0.00004 -0.00084 D95 -0.00127 0.00000 0.00000 0.00003 0.00003 -0.00124 D96 3.14084 0.00000 0.00000 0.00003 0.00004 3.14087 D97 -0.00117 -0.00000 0.00000 0.00002 0.00002 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00001 -0.00001 -3.14129 D99 3.13760 0.00000 0.00000 0.00007 0.00007 3.13767 D100 -0.00252 0.00000 0.00000 0.00004 0.00005 -0.00247 D101 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D102 -3.14070 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14008 0.00000 0.00000 0.00003 0.00003 3.14011 D104 -0.00057 0.00000 0.00000 0.00002 0.00002 -0.00055 D105 0.00059 -0.00000 -0.00000 -0.00001 -0.00002 0.00057 D106 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 0.00008 D110 3.14115 0.00000 -0.00000 -0.00001 -0.00001 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14092 D112 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002429 0.000006 NO RMS Displacement 0.000421 0.000004 NO Predicted change in Energy=-9.913711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674426 5.298339 7.287578 2 9 0 -1.138071 7.910547 3.752523 3 9 0 3.818665 9.714054 3.890279 4 8 0 3.131835 5.688409 4.876463 5 1 0 3.392937 5.428563 3.966963 6 7 0 5.362025 7.361400 0.982694 7 7 0 4.546621 5.968724 2.548565 8 7 0 5.012988 7.103310 3.124355 9 7 0 2.002973 7.549965 8.467921 10 7 0 -0.396927 9.351712 15.462528 11 6 0 4.776045 6.175422 1.265680 12 6 0 5.488631 7.918876 2.171536 13 6 0 4.923105 7.276457 4.564220 14 6 0 3.513684 7.003144 5.051574 15 6 0 2.371918 8.053171 4.904651 16 6 0 1.031618 7.535074 4.535040 17 6 0 0.075966 8.370201 4.094218 18 6 0 0.272265 9.802924 4.216100 19 6 0 1.549410 10.217233 4.189947 20 6 0 2.586957 9.407323 4.364580 21 6 0 3.010217 7.632048 6.282840 22 6 0 2.259051 6.940587 7.350207 23 6 0 1.041823 5.497522 8.870135 24 6 0 1.310589 6.747823 9.347468 25 6 0 0.937081 7.290396 10.666664 26 6 0 0.276645 6.508494 11.620218 27 6 0 -0.068706 7.033734 12.852525 28 6 0 0.244921 8.362055 13.155120 29 6 0 0.905625 9.152191 12.211263 30 6 0 1.246275 8.617239 10.980735 31 6 0 -0.110371 8.910296 14.432070 32 1 0 4.511027 5.444721 0.515176 33 1 0 5.902979 8.892666 2.386234 34 1 0 0.828102 6.477881 4.636151 35 1 0 -0.575468 10.420168 4.506693 36 1 0 3.610355 8.438081 6.691601 37 1 0 0.516750 4.688298 9.354592 38 1 0 0.028774 5.475549 11.404372 39 1 0 -0.580058 6.420469 13.585401 40 1 0 1.148490 10.182043 12.446506 41 1 0 1.758014 9.222380 10.243149 42 1 0 5.251683 8.282865 4.804667 43 1 0 5.584133 6.553647 5.049798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218274 0.000000 3 F 5.969752 5.276442 0.000000 4 O 2.844235 4.942999 4.201204 0.000000 5 H 3.741220 5.170712 4.307268 0.981266 0.000000 6 N 7.589873 7.086943 4.046108 4.788954 4.064360 7 N 5.581861 6.126656 4.044454 2.738486 1.906466 8 N 5.633502 6.235524 2.971368 2.934377 2.477767 9 N 2.563391 5.677249 5.379110 4.199796 5.166330 10 N 9.356823 11.821611 12.321504 11.744647 12.724079 11 C 6.830269 6.646187 4.508549 3.997294 3.125335 12 C 6.898497 6.812692 2.994250 4.224465 3.717142 13 C 4.677986 6.148071 2.759685 2.414134 2.472416 14 C 3.359903 4.914238 2.964903 1.380218 1.915794 15 C 3.708631 3.696994 2.424986 2.484023 2.968216 16 C 3.604532 2.336849 3.596011 2.817384 3.214953 17 C 4.710516 1.342357 3.981875 4.140320 4.435282 18 C 5.629504 2.405211 3.562444 5.053954 5.379191 19 C 5.814334 3.568571 2.343610 4.846197 5.136115 20 C 5.124488 4.060885 1.355046 3.793315 4.078999 21 C 2.870545 4.867069 3.273024 2.402170 3.219488 22 C 1.744330 5.042281 4.700597 2.906736 3.875339 23 C 1.715910 6.063380 7.091471 4.511541 5.438160 24 C 2.544902 6.217014 6.698498 4.942588 5.918315 25 C 3.991263 7.245425 7.752228 6.396071 7.374526 26 C 4.710630 8.115898 9.086995 7.369049 8.333657 27 C 6.084303 9.204476 10.130036 8.698904 9.670200 28 C 6.771844 9.514481 10.021817 9.166177 10.145817 29 C 6.299675 8.790259 8.834040 8.411485 9.381930 30 C 4.983755 7.644054 7.621991 7.028194 7.998050 31 C 8.202164 10.775360 11.278861 10.592548 11.572125 32 H 7.343920 6.962256 5.486154 4.580652 3.628391 33 H 7.404257 7.239315 2.698369 4.914035 4.560594 34 H 3.022855 2.588275 4.469073 2.447080 2.850835 35 H 6.247278 2.680204 4.492991 6.022489 6.399661 36 H 3.736441 5.609280 3.085272 3.329325 4.065478 37 H 2.446407 6.671169 8.125243 5.281338 6.151991 38 H 4.437067 8.114280 9.422834 7.231037 8.163018 39 H 6.782657 9.960783 11.144140 9.495244 10.453846 40 H 7.123322 9.272184 8.975403 9.023966 9.976761 41 H 4.913297 7.227478 6.696789 6.570971 7.513756 42 H 5.279111 6.486492 2.222149 3.351136 3.507666 43 H 4.676458 6.979407 3.801254 2.606232 2.690666 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206546 6.633946 6.149259 0.000000 10 N 15.709630 14.235650 13.658441 7.611199 0.000000 11 C 1.352773 1.319528 2.090883 7.839105 15.440174 12 C 1.319148 2.198323 1.341360 7.206273 14.606276 13 C 3.609320 2.432030 1.453021 4.882710 12.303762 14 C 4.483357 2.898627 2.443792 3.775273 11.366469 15 C 4.980063 3.824316 3.323694 3.617490 10.991883 16 C 5.603726 4.330679 4.245911 4.051087 11.169195 17 C 6.216243 5.304987 5.188433 4.849270 11.420397 18 C 6.505506 5.979288 5.563657 5.113624 11.275352 19 C 5.742672 5.452269 4.777905 5.061729 11.472073 20 C 4.829488 4.354555 3.568229 4.541830 11.492219 21 C 5.804809 4.367150 3.777127 2.407458 9.941456 22 C 7.095826 5.406779 5.046630 1.298538 8.870034 23 C 9.184221 7.243472 7.166777 2.301762 7.770742 24 C 9.314507 7.569939 7.249915 1.377109 6.862202 25 C 10.647274 8.982156 8.575223 2.457229 5.387850 26 C 11.821398 10.040863 9.745073 3.741904 4.827104 27 C 13.057301 11.340507 10.975690 4.876793 3.506118 28 C 13.242130 11.693231 11.177439 5.071496 2.591433 29 C 12.212583 10.805510 10.180385 4.217097 3.508159 30 C 10.884730 9.434426 8.843235 2.833002 4.829704 31 C 14.602462 13.098019 12.545056 6.472078 1.157069 32 H 2.148588 2.100123 3.132203 8.600496 16.210365 33 H 2.146470 3.227304 2.130422 7.348456 14.522018 34 H 5.889381 4.294722 4.493324 4.148753 11.268099 35 H 7.551719 7.062961 6.644038 5.529715 11.009260 36 H 6.067883 4.913152 4.058846 2.554944 9.686186 37 H 10.035479 8.012575 8.053837 3.344276 7.738807 38 H 11.857967 9.953868 9.800545 4.101635 5.628010 39 H 13.965024 12.177793 11.882000 5.842637 3.485590 40 H 12.535106 11.281338 10.550614 4.846351 3.489148 41 H 10.109806 8.807340 8.109411 2.451206 5.648222 42 H 3.933033 3.307923 2.066827 4.950827 12.109469 43 H 4.152485 2.770331 2.082227 5.049843 12.329930 11 12 13 14 15 11 C 0.000000 12 C 2.089972 0.000000 13 C 3.480556 2.541153 0.000000 14 C 4.075742 3.610208 1.516140 0.000000 15 C 4.748460 4.147512 2.688444 1.558132 0.000000 16 C 5.153455 5.059488 3.900180 2.590445 1.483725 17 C 5.908335 5.761714 4.991185 3.821424 2.455342 18 C 6.492132 5.911037 5.304200 4.363895 2.818560 19 C 5.941275 4.987373 4.491109 3.864084 2.422908 20 C 4.984021 3.929966 3.168285 2.666619 1.473650 21 C 5.514690 4.809120 2.596005 1.471399 1.576128 22 C 6.628892 6.181090 3.869330 2.619491 2.689113 23 C 8.498923 8.396921 6.063816 4.791493 4.901588 24 C 8.812055 8.385786 6.017407 4.834617 4.750682 25 C 10.215640 9.658095 7.288923 6.184709 5.986767 26 C 11.294778 10.882627 8.483306 7.339631 7.202433 27 C 12.588221 12.072739 9.678487 8.584247 8.376432 28 C 12.910121 12.179163 9.842128 8.843014 8.525829 29 C 11.985286 11.105005 8.839445 7.917166 7.532891 30 C 10.620924 9.802412 7.515879 6.549915 6.205163 31 C 14.307705 13.514897 11.197311 10.235463 9.882719 32 H 1.080470 3.133796 4.463162 4.899212 5.535999 33 H 3.147862 1.079836 2.883731 4.047599 4.417642 34 H 5.199789 5.465467 4.172763 2.767820 2.221936 35 H 7.560471 6.962953 6.334077 5.356689 3.801069 36 H 5.993252 4.922244 2.756525 2.181301 2.207957 37 H 9.261945 9.314104 7.004441 5.732023 5.879286 38 H 11.216929 11.001144 8.601479 7.405146 7.374337 39 H 13.435900 13.013475 10.601850 9.482849 9.313179 40 H 12.418657 11.381290 9.209809 8.389551 7.931485 41 H 9.949242 8.987078 6.786358 5.912684 5.499409 42 H 4.146321 2.668710 1.085649 2.172392 2.890640 43 H 3.887880 3.187062 1.093251 2.118681 3.547952 16 17 18 19 20 16 C 0.000000 17 C 1.343515 0.000000 18 C 2.412775 1.451235 0.000000 19 C 2.753394 2.364684 1.342921 0.000000 20 C 2.439970 2.730164 2.352945 1.327764 0.000000 21 C 2.641791 3.734269 4.059618 3.632815 2.647730 22 C 3.128126 4.172663 4.686461 4.607304 3.886679 23 C 4.790070 5.656371 6.386606 6.666145 6.162305 24 C 4.884368 5.634983 6.061575 6.220439 5.790615 25 C 6.137232 6.715991 6.954462 7.133666 6.849797 26 C 7.198861 7.755443 8.103965 8.401406 8.147701 27 C 8.404916 8.860870 9.075930 9.369805 9.204981 28 C 8.695318 9.062480 9.054442 9.247579 9.157036 29 C 7.845721 8.196722 8.046566 8.117284 8.028848 30 C 6.539430 6.989618 6.936485 6.983314 6.796702 31 C 10.057165 10.353627 10.262028 10.457727 10.434412 32 H 5.712719 6.406071 7.117435 6.712078 5.849972 33 H 5.494595 6.094609 5.990152 4.895040 3.895475 34 H 1.081342 2.107196 3.397250 3.834338 3.427675 35 H 3.302620 2.190175 1.088157 2.157920 3.323701 36 H 3.480813 4.386674 4.374214 3.697452 2.720625 37 H 5.621148 6.436010 7.254190 7.636038 7.173226 38 H 7.241206 7.862543 8.393850 8.766062 8.459422 39 H 9.260069 9.711558 9.997562 10.354932 10.196804 40 H 8.343345 8.613582 8.285595 8.266363 8.245417 41 H 5.996429 6.431551 6.234565 6.137957 5.939606 42 H 4.294279 5.224979 5.239427 4.222142 2.925550 43 H 4.685463 5.878171 6.282419 5.517263 4.194764 21 22 23 24 25 21 C 0.000000 22 C 1.477037 0.000000 23 C 3.889070 2.423688 0.000000 24 C 3.614212 2.219412 1.365040 0.000000 25 C 4.861329 3.587319 2.540252 1.474507 0.000000 26 C 6.101015 4.727540 3.028287 2.508329 1.398861 27 C 7.280007 5.975168 4.410517 3.777517 2.419809 28 C 7.443654 6.306687 5.215524 4.270785 2.796418 29 C 6.471965 5.509339 4.953614 3.761157 2.419310 30 C 5.113932 4.125240 3.772143 2.483226 1.398125 31 C 8.819406 7.723127 6.626439 5.705138 4.230782 32 H 6.348447 7.350283 9.046740 9.484210 10.919354 33 H 5.014058 6.459864 8.786285 8.610991 9.787386 34 H 2.967375 3.102872 4.351252 4.743645 6.085979 35 H 4.877033 5.312961 6.774046 6.362109 7.073084 36 H 1.084869 2.121856 4.471046 3.898657 4.925921 37 H 4.931399 3.482238 1.079465 2.207233 2.944338 38 H 6.306313 4.853527 2.729306 2.737259 2.159376 39 H 8.227112 6.870859 5.071100 4.652073 3.402574 40 H 6.925264 6.141063 5.894620 4.628627 3.402082 41 H 4.447608 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151786 6.481441 6.206900 7.346005 43 H 3.050964 4.061745 6.028512 6.063897 7.327146 26 27 28 29 30 26 C 0.000000 27 C 1.383375 0.000000 28 C 2.406785 1.397984 0.000000 29 C 2.781022 2.418346 1.397036 0.000000 30 C 2.407473 2.782133 2.407442 1.384347 0.000000 31 C 3.718191 2.453198 1.434365 2.454128 3.719958 32 H 11.932458 13.255531 13.655719 12.788381 11.412773 33 H 11.072776 12.192617 12.176373 11.025974 9.778864 34 H 7.005871 8.283842 8.744315 8.033696 6.708611 35 H 8.162691 9.020957 8.927718 7.947440 6.962939 36 H 6.255254 7.311954 7.287592 6.188068 4.900780 37 H 2.916132 4.251984 5.292862 5.313957 4.314293 38 H 1.083977 2.129458 3.382862 3.864924 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865951 40 H 3.864949 3.399745 2.151959 1.083937 2.146313 41 H 3.384664 3.864702 3.392518 2.145918 1.082638 42 H 8.622710 9.728047 9.736734 8.631431 7.368779 43 H 8.446412 9.647156 9.872879 8.940215 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068094 0.000000 33 H 13.463389 4.162537 0.000000 34 H 10.136932 5.622614 6.053734 0.000000 35 H 10.050330 8.158413 6.985691 4.186693 0.000000 36 H 8.601259 6.922401 4.898873 3.975952 5.120899 37 H 6.633199 9.729424 9.759415 5.056009 7.586132 38 H 4.580808 11.775658 11.292023 6.888571 8.508369 39 H 2.671459 14.060654 13.174326 9.059541 9.920713 40 H 2.672927 13.270475 11.201640 8.650151 8.128307 41 H 4.597316 10.792740 8.889351 6.311532 6.307675 42 H 11.037761 5.196476 2.577763 4.780631 6.213899 43 H 11.225337 4.789997 3.559107 4.774586 7.292848 36 37 38 39 40 36 H 0.000000 37 H 5.542814 0.000000 38 H 6.619255 2.249330 0.000000 39 H 8.315936 4.701398 2.453658 0.000000 40 H 6.497778 6.335635 4.948828 4.293530 0.000000 41 H 4.081641 4.784158 4.286893 4.948528 2.479366 42 H 2.505707 7.486142 8.872199 10.704158 8.879233 43 H 3.184713 6.905733 8.509108 10.529553 9.356894 41 42 43 41 H 0.000000 42 H 6.531883 0.000000 43 H 6.980846 1.777865 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183550 0.0636782 0.0615117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2455429474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000590 -0.000445 0.000298 Rot= 1.000000 0.000009 -0.000004 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1953 63. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 0.000000388 -0.000001121 2 9 0.000001275 0.000001898 0.000000367 3 9 0.000001554 0.000000446 -0.000000549 4 8 -0.000001344 0.000003115 0.000004026 5 1 0.000001408 -0.000001191 -0.000004663 6 7 -0.000000281 -0.000001673 0.000002868 7 7 -0.000000724 -0.000002096 0.000001873 8 7 0.000001283 -0.000002727 0.000000619 9 7 -0.000000672 0.000000375 0.000000252 10 7 -0.000001762 0.000001608 0.000003855 11 6 0.000001875 0.000004580 -0.000001776 12 6 -0.000000523 0.000000178 -0.000003803 13 6 -0.000001261 0.000000028 0.000000454 14 6 -0.000000104 -0.000005212 -0.000000441 15 6 -0.000001080 0.000002941 0.000003723 16 6 0.000001716 -0.000001415 -0.000000049 17 6 -0.000000457 0.000000616 -0.000001250 18 6 0.000000501 0.000002527 -0.000000588 19 6 0.000000330 -0.000003173 0.000001390 20 6 -0.000000123 0.000001608 -0.000000401 21 6 0.000000325 0.000001797 -0.000002961 22 6 -0.000001050 -0.000001848 0.000001179 23 6 -0.000001420 -0.000000589 0.000000625 24 6 0.000000469 0.000000565 -0.000000547 25 6 -0.000000262 -0.000000684 -0.000000565 26 6 -0.000001307 0.000000157 0.000001269 27 6 -0.000000214 -0.000000612 -0.000001663 28 6 -0.000000347 0.000000536 -0.000000463 29 6 -0.000000134 -0.000001584 -0.000000595 30 6 0.000000572 0.000001677 0.000000404 31 6 0.000002022 -0.000000947 -0.000002901 32 1 -0.000000368 -0.000000313 0.000000729 33 1 0.000001152 -0.000001233 -0.000000169 34 1 -0.000000631 0.000001110 0.000000263 35 1 0.000000828 0.000000766 -0.000000056 36 1 0.000000266 -0.000000798 0.000000675 37 1 -0.000000816 0.000000789 -0.000000466 38 1 -0.000000654 0.000000515 -0.000000393 39 1 -0.000000824 0.000000246 0.000000008 40 1 0.000000397 0.000000256 0.000000240 41 1 0.000000067 -0.000000409 0.000000265 42 1 0.000000941 -0.000001183 -0.000000016 43 1 -0.000000449 -0.000001032 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005212 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005010 RMS 0.000000783 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= -7.73D-11 DEPred=-9.91D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.57D-03 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00053 0.00252 0.00347 0.00990 0.01100 Eigenvalues --- 0.01388 0.01465 0.01564 0.01762 0.01803 Eigenvalues --- 0.01881 0.01893 0.01972 0.02084 0.02095 Eigenvalues --- 0.02119 0.02170 0.02176 0.02204 0.02209 Eigenvalues --- 0.02229 0.02236 0.02239 0.02343 0.02423 Eigenvalues --- 0.02433 0.02534 0.02539 0.02559 0.02645 Eigenvalues --- 0.03050 0.03777 0.04703 0.05321 0.05630 Eigenvalues --- 0.05776 0.05905 0.06679 0.06770 0.07373 Eigenvalues --- 0.08329 0.09010 0.09294 0.10778 0.13116 Eigenvalues --- 0.13433 0.14881 0.15820 0.15995 0.15998 Eigenvalues --- 0.16001 0.16003 0.16010 0.16038 0.16147 Eigenvalues --- 0.16788 0.17650 0.18099 0.20283 0.21514 Eigenvalues --- 0.22072 0.22614 0.22763 0.23020 0.23611 Eigenvalues --- 0.23991 0.24081 0.24379 0.24767 0.24984 Eigenvalues --- 0.25038 0.25463 0.25897 0.26649 0.27716 Eigenvalues --- 0.28991 0.30120 0.30896 0.32173 0.33205 Eigenvalues --- 0.33418 0.34087 0.34373 0.34986 0.35194 Eigenvalues --- 0.35293 0.35352 0.35432 0.35458 0.35473 Eigenvalues --- 0.35541 0.35624 0.35652 0.35846 0.35884 Eigenvalues --- 0.35969 0.36278 0.36682 0.40408 0.42186 Eigenvalues --- 0.42616 0.42732 0.46036 0.46120 0.46846 Eigenvalues --- 0.47039 0.47605 0.48596 0.48964 0.50521 Eigenvalues --- 0.50696 0.51321 0.52460 0.52877 0.54120 Eigenvalues --- 0.54818 0.56287 0.58451 0.59012 0.64564 Eigenvalues --- 0.65383 0.70265 1.38923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.79266756D-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: 0.73445 0.26555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010008 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 3.29631 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85432 0.00001 0.00000 0.00001 0.00001 1.85433 R6 2.60823 -0.00000 -0.00000 -0.00001 -0.00001 2.60822 R7 2.55637 -0.00000 -0.00000 -0.00000 -0.00001 2.55637 R8 2.49283 -0.00000 -0.00000 -0.00000 -0.00000 2.49283 R9 2.56078 -0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53480 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18654 0.00000 0.00000 0.00000 0.00000 2.18654 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94444 0.00000 0.00001 0.00002 0.00003 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78479 0.00000 -0.00000 -0.00000 -0.00000 2.78479 R25 2.97845 -0.00000 -0.00000 -0.00001 -0.00001 2.97844 R26 2.53887 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74243 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50911 -0.00000 -0.00000 0.00000 -0.00000 2.50911 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78641 R37 2.64346 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64207 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64002 -0.00000 0.00000 -0.00000 -0.00000 2.64002 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79478 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 -0.00000 -0.00000 -0.00001 2.09385 A7 2.28285 0.00000 0.00000 0.00000 0.00001 2.28285 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 -0.00000 -0.00000 -0.00001 2.12555 A12 1.92750 0.00000 -0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 -0.00000 0.00000 0.00000 2.14496 A15 1.93324 0.00000 0.00000 0.00000 0.00001 1.93324 A16 1.88727 -0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90070 -0.00000 -0.00000 -0.00000 -0.00001 1.90069 A18 1.95764 0.00000 0.00000 0.00001 0.00001 1.95765 A19 1.87562 -0.00000 -0.00000 -0.00001 -0.00001 1.87561 A20 1.90872 0.00000 -0.00000 -0.00000 -0.00000 1.90872 A21 1.96939 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-4.337987D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674361 5.298350 7.287559 2 9 0 -1.138037 7.910636 3.752429 3 9 0 3.818731 9.714071 3.890356 4 8 0 3.131768 5.688423 4.876426 5 1 0 3.392939 5.428563 3.966946 6 7 0 5.361968 7.361392 0.982709 7 7 0 4.546689 5.968655 2.548591 8 7 0 5.013007 7.103264 3.124377 9 7 0 2.002963 7.549957 8.467925 10 7 0 -0.396916 9.351688 15.462549 11 6 0 4.776067 6.175381 1.265701 12 6 0 5.488570 7.918869 2.171548 13 6 0 4.923096 7.276410 4.564239 14 6 0 3.513659 7.003137 5.051571 15 6 0 2.371916 8.053212 4.904671 16 6 0 1.031617 7.535138 4.535032 17 6 0 0.075997 8.370275 4.094153 18 6 0 0.272315 9.802995 4.216013 19 6 0 1.549469 10.217281 4.189913 20 6 0 2.586996 9.407358 4.364604 21 6 0 3.010204 7.632039 6.282842 22 6 0 2.259022 6.940583 7.350204 23 6 0 1.041771 5.497529 8.870123 24 6 0 1.310572 6.747819 9.347469 25 6 0 0.937081 7.290385 10.666672 26 6 0 0.276797 6.508433 11.620291 27 6 0 -0.068549 7.033670 12.852600 28 6 0 0.244935 8.362039 13.155135 29 6 0 0.905491 9.152223 12.211216 30 6 0 1.246138 8.617275 10.980685 31 6 0 -0.110352 8.910278 14.432088 32 1 0 4.511073 5.444666 0.515201 33 1 0 5.902874 8.892678 2.386241 34 1 0 0.828068 6.477954 4.636165 35 1 0 -0.575422 10.420259 4.506553 36 1 0 3.610373 8.438042 6.691618 37 1 0 0.516669 4.688318 9.354569 38 1 0 0.029053 5.475446 11.404496 39 1 0 -0.579780 6.420365 13.585527 40 1 0 1.148245 10.182113 12.446413 41 1 0 1.757764 9.222453 10.243053 42 1 0 5.251711 8.282802 4.804701 43 1 0 5.584087 6.553571 5.049825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218310 0.000000 3 F 5.969749 5.276453 0.000000 4 O 2.844250 4.942958 4.201201 0.000000 5 H 3.741249 5.170730 4.307290 0.981271 0.000000 6 N 7.589844 7.086825 4.046121 4.788909 4.064305 7 N 5.581881 6.126714 4.044551 2.738493 1.906454 8 N 5.633504 6.235515 2.971419 2.934367 2.477734 9 N 2.563391 5.677312 5.379084 4.199807 5.166349 10 N 9.356826 11.821708 12.321470 11.744663 12.724103 11 C 6.830267 6.646168 4.508618 3.997272 3.125300 12 C 6.898469 6.812574 2.994230 4.224425 3.717088 13 C 4.677978 6.148057 2.759697 2.414129 2.472383 14 C 3.359905 4.914224 2.964904 1.380213 1.915794 15 C 3.708639 3.696993 2.424987 2.484029 2.968266 16 C 3.604546 2.336849 3.596020 2.817364 3.215000 17 C 4.710555 1.342357 3.981881 4.140291 4.435308 18 C 5.629560 2.405208 3.562447 5.053941 5.379218 19 C 5.814369 3.568570 2.343609 4.846186 5.136138 20 C 5.124501 4.060887 1.355048 3.793311 4.079030 21 C 2.870547 4.867084 3.273005 2.402172 3.219499 22 C 1.744329 5.042320 4.700582 2.906746 3.875360 23 C 1.715911 6.063450 7.091460 4.511557 5.438189 24 C 2.544902 6.217097 6.698477 4.942601 5.918338 25 C 3.991264 7.245521 7.752201 6.396084 7.374548 26 C 4.710632 8.116106 9.086986 7.369057 8.333676 27 C 6.084304 9.204672 10.130020 8.698913 9.670219 28 C 6.771845 9.514580 10.021783 9.166191 10.145838 29 C 6.299674 8.790257 8.833988 8.411502 9.381953 30 C 4.983755 7.644038 7.621940 7.028212 7.998074 31 C 8.202165 10.775460 11.278825 10.592563 11.572148 32 H 7.343921 6.962262 5.486239 4.580630 3.628363 33 H 7.404218 7.239151 2.698277 4.913990 4.560537 34 H 3.022841 2.588269 4.469088 2.447063 2.850902 35 H 6.247356 2.680195 4.492992 6.022486 6.399695 36 H 3.736436 5.609312 3.085244 3.329323 4.065475 37 H 2.446410 6.671233 8.125234 5.281356 6.152023 38 H 4.437068 8.114577 9.422839 7.231037 8.163032 39 H 6.782659 9.961042 11.144134 9.495250 10.453864 40 H 7.123322 9.272111 8.975336 9.023986 9.976786 41 H 4.913297 7.227359 6.696718 6.570993 7.513783 42 H 5.279107 6.486498 2.222158 3.351134 3.507641 43 H 4.676429 6.979384 3.801264 2.606226 2.690613 6 7 8 9 10 6 N 0.000000 7 N 2.248641 0.000000 8 N 2.185211 1.355109 0.000000 9 N 8.206518 6.633971 6.149261 0.000000 10 N 15.709608 14.235675 13.658447 7.611203 0.000000 11 C 1.352771 1.319529 2.090882 7.839107 15.440180 12 C 1.319147 2.198326 1.341362 7.206241 14.606252 13 C 3.609320 2.432025 1.453020 4.882701 12.303758 14 C 4.483328 2.898657 2.443798 3.775274 11.366475 15 C 4.980042 3.824412 3.323735 3.617481 10.991872 16 C 5.603671 4.330767 4.245931 4.051096 11.169207 17 C 6.216142 5.305056 5.188434 4.849330 11.420475 18 C 6.505402 5.979359 5.563667 5.113715 11.275465 19 C 5.742596 5.452347 4.777925 5.061784 11.472139 20 C 4.829458 4.354650 3.568269 4.541836 11.492223 21 C 5.804779 4.367180 3.777132 2.407459 9.941462 22 C 7.095798 5.406806 5.046634 1.298538 8.870038 23 C 9.184193 7.243492 7.166778 2.301763 7.770742 24 C 9.314478 7.569959 7.249913 1.377109 6.862205 25 C 10.647245 8.982176 8.575221 2.457228 5.387852 26 C 11.821365 10.040870 9.745054 3.741902 4.827104 27 C 13.057268 11.340515 10.975673 4.876791 3.506118 28 C 13.242103 11.693252 11.177439 5.071496 2.591435 29 C 12.212561 10.805542 10.180401 4.217100 3.508164 30 C 10.884707 9.434460 8.843253 2.833005 4.829709 31 C 14.602436 13.098041 12.545057 6.472080 1.157070 32 H 2.148587 2.100121 3.132201 8.600504 16.210378 33 H 2.146467 3.227307 2.130425 7.348407 14.521979 34 H 5.889351 4.294821 4.493354 4.148729 11.268075 35 H 7.551606 7.063031 6.644051 5.529843 11.009430 36 H 6.067858 4.913169 4.058845 2.554942 9.686193 37 H 10.035452 8.012594 8.053839 3.344276 7.738803 38 H 11.857927 9.953861 9.800509 4.101629 5.628010 39 H 13.964989 12.177794 11.881973 5.842635 3.485586 40 H 12.535088 11.281380 10.550643 4.846355 3.489155 41 H 10.109788 8.807386 8.109447 2.451213 5.648228 42 H 3.933037 3.307924 2.066828 4.950822 12.109468 43 H 4.152511 2.770288 2.082221 5.049816 12.329909 11 12 13 14 15 11 C 0.000000 12 C 2.089970 0.000000 13 C 3.480552 2.541158 0.000000 14 C 4.075741 3.610176 1.516141 0.000000 15 C 4.748505 4.147474 2.688464 1.558145 0.000000 16 C 5.153481 5.059420 3.900180 2.590439 1.483723 17 C 5.908329 5.761607 4.991181 3.821418 2.455343 18 C 6.492127 5.910929 5.304211 4.363906 2.818566 19 C 5.941288 4.987284 4.491124 3.864094 2.422910 20 C 4.984066 3.929914 3.168305 2.666628 1.473649 21 C 5.514693 4.809086 2.596001 1.471399 1.576120 22 C 6.628894 6.181059 3.869324 2.619493 2.689111 23 C 8.498923 8.396893 6.063806 4.791495 4.901592 24 C 8.812055 8.385753 6.017394 4.834617 4.750679 25 C 10.215641 9.658062 7.288909 6.184709 5.986761 26 C 11.294773 10.882585 8.483263 7.339625 7.202459 27 C 12.588217 12.072697 9.678449 8.584242 8.376450 28 C 12.910123 12.179133 9.842117 8.843015 8.525818 29 C 11.985293 11.104985 8.839461 7.917173 7.532850 30 C 10.620931 9.802393 7.515898 6.549923 6.205118 31 C 14.307708 13.514868 11.197302 10.235465 9.882707 32 H 1.080469 3.133794 4.463155 4.899215 5.536059 33 H 3.147858 1.079836 2.883741 4.047555 4.417563 34 H 5.199834 5.465423 4.172764 2.767811 2.221936 35 H 7.560459 6.962844 6.334099 5.356711 3.801080 36 H 5.993251 4.922214 2.756514 2.181298 2.207952 37 H 9.261945 9.314078 7.004433 5.732027 5.879289 38 H 11.216917 11.001089 8.601409 7.405132 7.374388 39 H 13.435893 13.013427 10.601796 9.482841 9.313214 40 H 12.418668 11.381280 9.209846 8.389563 7.931422 41 H 9.949254 8.987071 6.786408 5.912700 5.499330 42 H 4.146322 2.668715 1.085649 2.172397 2.890662 43 H 3.887869 3.187105 1.093251 2.118675 3.547962 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412775 1.451233 0.000000 19 C 2.753392 2.364682 1.342922 0.000000 20 C 2.439970 2.730165 2.352947 1.327763 0.000000 21 C 2.641787 3.734290 4.059664 3.632847 2.647735 22 C 3.128133 4.172707 4.686529 4.607348 3.886689 23 C 4.790091 5.656436 6.386692 6.666197 6.162319 24 C 4.884387 5.635057 6.061676 6.220500 5.790625 25 C 6.137252 6.716073 6.954576 7.133733 6.849807 26 C 7.198943 7.755613 8.104165 8.401534 8.147747 27 C 8.404986 8.861027 9.076121 9.369926 9.205020 28 C 8.695333 9.062560 9.054557 9.247645 9.157039 29 C 7.845679 8.196720 8.046594 8.117288 8.028815 30 C 6.539380 6.989604 6.936501 6.983310 6.796665 31 C 10.057178 10.353706 10.262142 10.457792 10.434415 32 H 5.712768 6.406089 7.117451 6.712112 5.850034 33 H 5.494485 6.094453 5.989987 4.894889 3.895364 34 H 1.081341 2.107194 3.397247 3.834335 3.427678 35 H 3.302621 2.190173 1.088157 2.157921 3.323703 36 H 3.480817 4.386711 4.374283 3.697505 2.720637 37 H 5.621165 6.436068 7.254267 7.636084 7.173238 38 H 7.241340 7.862782 8.394113 8.766234 8.459496 39 H 9.260172 9.711764 9.997801 10.355087 10.196862 40 H 8.343263 8.613520 8.285557 8.266318 8.245355 41 H 5.996318 6.431448 6.234484 6.137880 5.939527 42 H 4.294288 5.224992 5.239459 4.222176 2.925579 43 H 4.685453 5.878160 6.282429 5.517278 4.194780 21 22 23 24 25 21 C 0.000000 22 C 1.477040 0.000000 23 C 3.889072 2.423687 0.000000 24 C 3.614212 2.219410 1.365041 0.000000 25 C 4.861330 3.587318 2.540252 1.474507 0.000000 26 C 6.101014 4.727538 3.028289 2.508330 1.398862 27 C 7.280006 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509341 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772141 2.483227 1.398126 31 C 8.819409 7.723129 6.626439 5.705139 4.230783 32 H 6.348455 7.350290 9.046743 9.484216 10.919361 33 H 5.014006 6.459819 8.786244 8.610944 9.787338 34 H 2.967352 3.102848 4.351241 4.743629 6.085963 35 H 4.877098 5.313056 6.774165 6.362252 7.073248 36 H 1.084869 2.121855 4.471042 3.898652 4.925917 37 H 4.931401 3.482237 1.079464 2.207232 2.944336 38 H 6.306306 4.853522 2.729310 2.737258 2.159375 39 H 8.227110 6.870857 5.071103 4.652074 3.402575 40 H 6.925271 6.141065 5.894617 4.628627 3.402082 41 H 4.447617 3.718436 4.033936 2.669432 2.141462 42 H 2.762742 4.151785 6.481434 6.206890 7.345994 43 H 3.050950 4.061721 6.028477 6.063860 7.327109 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781021 2.418346 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384347 0.000000 31 C 3.718192 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255538 13.655728 12.788391 11.412782 33 H 11.072717 12.192558 12.176327 11.025939 9.778830 34 H 7.005915 8.283873 8.744293 8.033624 6.708533 35 H 8.162960 9.021220 8.927890 7.947505 6.962989 36 H 6.255233 7.311937 7.287592 6.188085 4.900799 37 H 2.916136 4.251985 5.292859 5.313950 4.314288 38 H 1.083977 2.129459 3.382862 3.864923 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864949 3.399745 2.151959 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622669 9.728010 9.736726 8.631453 7.368804 43 H 8.446324 9.647076 9.872849 8.940233 7.632285 31 32 33 34 35 31 C 0.000000 32 H 15.068104 0.000000 33 H 13.463344 4.162534 0.000000 34 H 10.136910 5.622682 6.053652 0.000000 35 H 10.050501 8.158421 6.985524 4.186687 0.000000 36 H 8.601261 6.922404 4.898829 3.975935 5.120993 37 H 6.633197 9.729427 9.759378 5.055997 7.586242 38 H 4.580810 11.775661 11.291952 6.888668 8.508711 39 H 2.671459 14.060660 13.174260 9.059604 9.921035 40 H 2.672927 13.270487 11.201616 8.650045 8.128291 41 H 4.597317 10.792751 8.889330 6.311403 6.307608 42 H 11.037755 5.196476 2.577773 4.780637 6.213943 43 H 11.225309 4.789973 3.559175 4.774573 7.292871 36 37 38 39 40 36 H 0.000000 37 H 5.542810 0.000000 38 H 6.619218 2.249342 0.000000 39 H 8.315911 4.701403 2.453659 0.000000 40 H 6.497809 6.335627 4.948828 4.293530 0.000000 41 H 4.081685 4.784151 4.286893 4.948529 2.479366 42 H 2.505702 7.486136 8.872130 10.704105 8.879278 43 H 3.184691 6.905701 8.508971 10.529444 9.356950 41 42 43 41 H 0.000000 42 H 6.531944 0.000000 43 H 6.980924 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183524 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428931221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000146 0.000117 -0.000080 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2081 297. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2683 1788. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000394 0.000000217 -0.000000495 2 9 0.000000895 0.000001535 -0.000000002 3 9 0.000000800 -0.000000424 0.000000254 4 8 -0.000000279 0.000000167 0.000001158 5 1 -0.000000260 -0.000000767 -0.000001938 6 7 0.000000100 -0.000001022 0.000001087 7 7 -0.000000259 -0.000000308 0.000000599 8 7 -0.000000326 -0.000001131 0.000000613 9 7 -0.000000087 -0.000000018 0.000000007 10 7 -0.000000681 0.000000752 0.000001619 11 6 0.000000408 0.000001060 -0.000000920 12 6 0.000000578 -0.000000596 -0.000000881 13 6 0.000000067 -0.000000442 0.000000158 14 6 -0.000000284 -0.000001191 -0.000000018 15 6 0.000000437 0.000000917 0.000001719 16 6 0.000000372 -0.000000076 -0.000000197 17 6 -0.000000164 0.000000221 -0.000000374 18 6 0.000000988 0.000002190 -0.000000183 19 6 0.000000712 -0.000002061 0.000000947 20 6 0.000000704 0.000001616 -0.000000867 21 6 -0.000000222 0.000000803 -0.000000972 22 6 -0.000000590 -0.000000560 0.000000422 23 6 -0.000000830 -0.000000121 0.000000135 24 6 -0.000000395 0.000000243 -0.000000310 25 6 -0.000000368 -0.000000231 -0.000000309 26 6 -0.000000759 0.000000188 0.000000444 27 6 -0.000000357 0.000000029 -0.000000663 28 6 -0.000000224 0.000000310 -0.000000147 29 6 -0.000000048 -0.000000698 -0.000000098 30 6 0.000000178 0.000000645 0.000000245 31 6 0.000000777 -0.000000602 -0.000001607 32 1 -0.000000277 -0.000000271 0.000000171 33 1 0.000000712 -0.000000750 0.000000192 34 1 -0.000000346 0.000000636 -0.000000037 35 1 0.000000863 0.000000865 0.000000043 36 1 0.000000269 -0.000000563 0.000000390 37 1 -0.000000931 0.000000424 -0.000000315 38 1 -0.000000840 0.000000339 -0.000000365 39 1 -0.000000777 0.000000280 -0.000000227 40 1 0.000000438 -0.000000056 0.000000166 41 1 0.000000244 -0.000000255 0.000000168 42 1 0.000000366 -0.000000562 0.000000107 43 1 -0.000000207 -0.000000730 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002190 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001928 RMS 0.000000287 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 23 24 DE= -4.56D-10 DEPred=-4.34D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.14D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00051 0.00260 0.00361 0.00953 0.01096 Eigenvalues --- 0.01388 0.01462 0.01563 0.01727 0.01804 Eigenvalues --- 0.01881 0.01894 0.01983 0.02085 0.02095 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02210 Eigenvalues --- 0.02230 0.02237 0.02239 0.02342 0.02420 Eigenvalues --- 0.02432 0.02481 0.02535 0.02559 0.02630 Eigenvalues --- 0.02983 0.03781 0.04694 0.05327 0.05660 Eigenvalues --- 0.05762 0.05895 0.06582 0.06767 0.07374 Eigenvalues --- 0.08277 0.08900 0.09290 0.10736 0.12938 Eigenvalues --- 0.13243 0.14805 0.15814 0.15976 0.15996 Eigenvalues --- 0.15999 0.16003 0.16009 0.16039 0.16052 Eigenvalues --- 0.16737 0.17617 0.18034 0.20176 0.21487 Eigenvalues --- 0.22055 0.22648 0.22671 0.22979 0.23641 Eigenvalues --- 0.23982 0.24072 0.24367 0.24579 0.24985 Eigenvalues --- 0.25014 0.25460 0.25895 0.26680 0.27728 Eigenvalues --- 0.29128 0.30107 0.30794 0.32151 0.33170 Eigenvalues --- 0.33364 0.34114 0.34374 0.34985 0.35194 Eigenvalues --- 0.35296 0.35353 0.35432 0.35456 0.35474 Eigenvalues --- 0.35583 0.35629 0.35660 0.35803 0.35857 Eigenvalues --- 0.35969 0.36235 0.36685 0.40472 0.42219 Eigenvalues --- 0.42652 0.42732 0.45747 0.46035 0.46128 Eigenvalues --- 0.46883 0.47706 0.48610 0.48908 0.50172 Eigenvalues --- 0.50478 0.51282 0.52045 0.52700 0.53622 Eigenvalues --- 0.54777 0.56390 0.57859 0.58880 0.61552 Eigenvalues --- 0.64838 0.67737 1.33550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.29670029D-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: 0.66857 0.33143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85433 0.00000 -0.00000 0.00001 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60823 R7 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49283 -0.00000 0.00000 -0.00000 -0.00000 2.49283 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18654 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00001 0.00001 0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78479 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97844 -0.00000 0.00000 -0.00001 -0.00000 2.97843 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74243 0.00000 0.00000 -0.00000 0.00000 2.74243 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50911 -0.00000 0.00000 -0.00000 -0.00000 2.50911 R32 2.79120 0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64002 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 -0.00000 0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 0.00000 -0.00000 1.90634 A6 2.09385 0.00000 0.00000 -0.00000 0.00000 2.09386 A7 2.28285 0.00000 -0.00000 0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 -0.00000 0.00000 1.95579 A9 1.99987 0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 0.00000 0.00000 -0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 -0.00000 0.00000 0.00000 2.14497 A15 1.93324 0.00000 -0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 0.00000 1.90069 A18 1.95765 0.00000 -0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 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0.00000 2.12208 A59 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 0.00000 -0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 0.00000 -0.00000 0.00000 -0.00000 2.07385 A64 2.09159 0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 -0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00001 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00001 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 -0.00000 0.00000 3.12971 D3 -0.01057 -0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13525 -0.00000 0.00001 0.00001 0.00001 3.13526 D5 -0.80111 -0.00000 -0.00003 0.00002 -0.00001 -0.80112 D6 1.75663 -0.00000 -0.00003 0.00002 -0.00001 1.75663 D7 2.97812 -0.00000 -0.00003 0.00002 -0.00001 2.97811 D8 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D9 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D10 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00001 -0.00000 -3.12448 D12 0.00133 -0.00000 -0.00000 0.00000 -0.00000 0.00133 D13 3.12697 -0.00000 0.00002 -0.00002 0.00000 3.12697 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 -0.00000 0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 -0.00000 0.00000 -0.00693 D17 3.12702 0.00000 -0.00000 0.00001 0.00000 3.12702 D18 -3.13026 -0.00000 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-0.00001 0.00472 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00001 0.00178 D92 -3.13698 -0.00000 -0.00001 -0.00001 -0.00001 -3.13700 D93 3.14022 0.00000 0.00000 0.00000 0.00001 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00001 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00001 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00001 0.00001 0.00001 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00001 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D103 3.14010 0.00000 0.00000 0.00000 0.00001 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000064 0.000004 NO Predicted change in Energy=-6.312818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674394 5.298344 7.287573 2 9 0 -1.138051 7.910572 3.752435 3 9 0 3.818692 9.714073 3.890328 4 8 0 3.131789 5.688426 4.876431 5 1 0 3.392955 5.428567 3.966947 6 7 0 5.361985 7.361405 0.982709 7 7 0 4.546688 5.968678 2.548591 8 7 0 5.013011 7.103284 3.124376 9 7 0 2.002961 7.549962 8.467924 10 7 0 -0.396908 9.351691 15.462552 11 6 0 4.776074 6.175399 1.265701 12 6 0 5.488584 7.918884 2.171547 13 6 0 4.923094 7.276437 4.564238 14 6 0 3.513662 7.003146 5.051570 15 6 0 2.371903 8.053205 4.904670 16 6 0 1.031610 7.535110 4.535035 17 6 0 0.075978 8.370230 4.094153 18 6 0 0.272275 9.802954 4.216004 19 6 0 1.549424 10.217253 4.189898 20 6 0 2.586965 9.407349 4.364589 21 6 0 3.010199 7.632048 6.282840 22 6 0 2.259030 6.940586 7.350207 23 6 0 1.041802 5.497522 8.870136 24 6 0 1.310580 6.747820 9.347472 25 6 0 0.937084 7.290389 10.666673 26 6 0 0.276695 6.508472 11.620249 27 6 0 -0.068647 7.033710 12.852559 28 6 0 0.244942 8.362043 13.155137 29 6 0 0.905599 9.152193 12.211260 30 6 0 1.246242 8.617245 10.980729 31 6 0 -0.110342 8.910282 14.432092 32 1 0 4.511078 5.444684 0.515203 33 1 0 5.902896 8.892690 2.386238 34 1 0 0.828075 6.477924 4.636177 35 1 0 -0.575468 10.420209 4.506545 36 1 0 3.610359 8.438060 6.691612 37 1 0 0.516724 4.688301 9.354591 38 1 0 0.028859 5.475516 11.404416 39 1 0 -0.579961 6.420433 13.585451 40 1 0 1.148434 10.182056 12.446491 41 1 0 1.757945 9.222398 10.243128 42 1 0 5.251696 8.282835 4.804693 43 1 0 5.584094 6.553611 5.049830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218312 0.000000 3 F 5.969752 5.276450 0.000000 4 O 2.844252 4.942958 4.201198 0.000000 5 H 3.741252 5.170723 4.307282 0.981272 0.000000 6 N 7.589852 7.086849 4.046116 4.788914 4.064310 7 N 5.581879 6.126699 4.044530 2.738488 1.906451 8 N 5.633505 6.235521 2.971413 2.934368 2.477738 9 N 2.563391 5.677309 5.379092 4.199809 5.166352 10 N 9.356827 11.821716 12.321484 11.744666 12.724107 11 C 6.830270 6.646167 4.508599 3.997272 3.125301 12 C 6.898477 6.812603 2.994236 4.224431 3.717095 13 C 4.677976 6.148059 2.759696 2.414129 2.472389 14 C 3.359905 4.914224 2.964903 1.380214 1.915797 15 C 3.708639 3.696994 2.424989 2.484030 2.968265 16 C 3.604547 2.336849 3.596019 2.817365 3.214996 17 C 4.710557 1.342357 3.981879 4.140292 4.435302 18 C 5.629564 2.405208 3.562448 5.053942 5.379214 19 C 5.814368 3.568567 2.343610 4.846182 5.136129 20 C 5.124504 4.060888 1.355048 3.793310 4.079025 21 C 2.870547 4.867084 3.273011 2.402174 3.219502 22 C 1.744328 5.042320 4.700589 2.906748 3.875363 23 C 1.715911 6.063451 7.091467 4.511560 5.438193 24 C 2.544902 6.217092 6.698485 4.942603 5.918341 25 C 3.991265 7.245516 7.752210 6.396087 7.374552 26 C 4.710633 8.116027 9.086985 7.369065 8.333685 27 C 6.084304 9.204606 10.130021 8.698919 9.670226 28 C 6.771846 9.514584 10.021794 9.166193 10.145842 29 C 6.299675 8.790327 8.834009 8.411500 9.381952 30 C 4.983756 7.644114 7.621962 7.028209 7.998073 31 C 8.202166 10.775466 11.278837 10.592565 11.572151 32 H 7.343922 6.962250 5.486215 4.580629 3.628360 33 H 7.404231 7.239197 2.698307 4.914000 4.560547 34 H 3.022840 2.588268 4.469087 2.447065 2.850900 35 H 6.247360 2.680198 4.492993 6.022487 6.399691 36 H 3.736435 5.609313 3.085255 3.329324 4.065478 37 H 2.446409 6.671241 8.125241 5.281358 6.152025 38 H 4.437068 8.114431 9.422829 7.231051 8.163044 39 H 6.782660 9.960933 11.144129 9.495260 10.453874 40 H 7.123322 9.272231 8.975366 9.023980 9.976783 41 H 4.913297 7.227502 6.696752 6.570985 7.513778 42 H 5.279107 6.486500 2.222162 3.351135 3.507646 43 H 4.676424 6.979385 3.801264 2.606226 2.690622 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206525 6.633967 6.149263 0.000000 10 N 15.709613 14.235671 13.658446 7.611204 0.000000 11 C 1.352770 1.319530 2.090881 7.839107 15.440180 12 C 1.319146 2.198325 1.341363 7.206249 14.606258 13 C 3.609320 2.432026 1.453021 4.882700 12.303754 14 C 4.483334 2.898651 2.443799 3.775275 11.366475 15 C 4.980056 3.824403 3.323740 3.617478 10.991872 16 C 5.603690 4.330756 4.245937 4.051093 11.169210 17 C 6.216163 5.305041 5.188440 4.849328 11.420481 18 C 6.505422 5.979344 5.563672 5.113715 11.275474 19 C 5.742608 5.452327 4.777925 5.061782 11.472146 20 C 4.829466 4.354633 3.568269 4.541839 11.492231 21 C 5.804785 4.367175 3.777134 2.407459 9.941462 22 C 7.095805 5.406802 5.046636 1.298538 8.870038 23 C 9.184201 7.243490 7.166780 2.301763 7.770744 24 C 9.314485 7.569957 7.249915 1.377109 6.862206 25 C 10.647251 8.982173 8.575222 2.457228 5.387853 26 C 11.821376 10.040876 9.745068 3.741904 4.827104 27 C 13.057277 11.340519 10.975684 4.876792 3.506117 28 C 13.242108 11.693248 11.177438 5.071496 2.591436 29 C 12.212562 10.805530 10.180389 4.217097 3.508166 30 C 10.884708 9.434448 8.843241 2.833002 4.829710 31 C 14.602441 13.098036 12.545056 6.472079 1.157070 32 H 2.148586 2.100120 3.132200 8.600502 16.210376 33 H 2.146466 3.227306 2.130426 7.348422 14.521990 34 H 5.889373 4.294814 4.493362 4.148724 11.268075 35 H 7.551626 7.063016 6.644055 5.529841 11.009437 36 H 6.067863 4.913165 4.058846 2.554942 9.686191 37 H 10.035460 8.012591 8.053839 3.344276 7.738806 38 H 11.857942 9.953875 9.800534 4.101633 5.628009 39 H 13.965001 12.177803 11.881991 5.842637 3.485584 40 H 12.535086 11.281361 10.550622 4.846352 3.489157 41 H 10.109786 8.807366 8.109422 2.451208 5.648229 42 H 3.933034 3.307923 2.066827 4.950823 12.109465 43 H 4.152509 2.770299 2.082222 5.049812 12.329900 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480553 2.541158 0.000000 14 C 4.075740 3.610184 1.516141 0.000000 15 C 4.748504 4.147494 2.688464 1.558145 0.000000 16 C 5.153482 5.059444 3.900181 2.590439 1.483724 17 C 5.908327 5.761634 4.991182 3.821418 2.455344 18 C 6.492122 5.910956 5.304213 4.363907 2.818568 19 C 5.941278 4.987305 4.491122 3.864090 2.422906 20 C 4.984056 3.929930 3.168303 2.666627 1.473650 21 C 5.514692 4.809095 2.596001 1.471400 1.576118 22 C 6.628895 6.181068 3.869323 2.619493 2.689110 23 C 8.498926 8.396901 6.063805 4.791496 4.901592 24 C 8.812057 8.385762 6.017394 4.834618 4.750676 25 C 10.215642 9.658070 7.288909 6.184710 5.986758 26 C 11.294778 10.882601 8.483283 7.339632 7.202437 27 C 12.588221 12.072711 9.678464 8.584247 8.376430 28 C 12.910123 12.179138 9.842114 8.843015 8.525816 29 C 11.985289 11.104982 8.839439 7.917168 7.532866 30 C 10.620927 9.802390 7.515874 6.549918 6.205138 31 C 14.307708 13.514873 11.197298 10.235465 9.882706 32 H 1.080469 3.133793 4.463156 4.899212 5.536053 33 H 3.147857 1.079836 2.883741 4.047569 4.417595 34 H 5.199839 5.465447 4.172767 2.767812 2.221937 35 H 7.560455 6.962870 6.334099 5.356711 3.801080 36 H 5.993250 4.922221 2.756513 2.181299 2.207951 37 H 9.261948 9.314085 7.004430 5.732027 5.879291 38 H 11.216926 11.001114 8.601448 7.405144 7.374349 39 H 13.435900 13.013446 10.601823 9.482849 9.313184 40 H 12.418661 11.381270 9.209810 8.389554 7.931453 41 H 9.949247 8.987059 6.786364 5.912689 5.499372 42 H 4.146320 2.668713 1.085649 2.172398 2.890663 43 H 3.887875 3.187099 1.093252 2.118673 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412776 1.451234 0.000000 19 C 2.753387 2.364678 1.342920 0.000000 20 C 2.439971 2.730166 2.352950 1.327762 0.000000 21 C 2.641786 3.734290 4.059665 3.632844 2.647736 22 C 3.128132 4.172707 4.686532 4.607346 3.886692 23 C 4.790091 5.656437 6.386695 6.666196 6.162323 24 C 4.884383 5.635053 6.061674 6.220497 5.790628 25 C 6.137248 6.716069 6.954574 7.133731 6.849809 26 C 7.198898 7.755550 8.104103 8.401489 8.147725 27 C 8.404949 8.860975 9.076069 9.369888 9.205002 28 C 8.695333 9.062563 9.054561 9.247648 9.157044 29 C 7.845716 8.196778 8.046659 8.117334 8.028844 30 C 6.539422 6.989668 6.936571 6.983361 6.796698 31 C 10.057180 10.353712 10.262150 10.457797 10.434421 32 H 5.712761 6.406077 7.117437 6.712093 5.850017 33 H 5.494522 6.094498 5.990034 4.894933 3.895400 34 H 1.081341 2.107193 3.397247 3.834331 3.427679 35 H 3.302622 2.190174 1.088157 2.157921 3.323705 36 H 3.480817 4.386712 4.374286 3.697506 2.720641 37 H 5.621169 6.436075 7.254276 7.636087 7.173244 38 H 7.241259 7.862668 8.394001 8.766154 8.459455 39 H 9.260113 9.711679 9.997715 10.355025 10.196832 40 H 8.343327 8.613618 8.285668 8.266399 8.245403 41 H 5.996401 6.431571 6.234621 6.137982 5.939588 42 H 4.294291 5.224994 5.239461 4.222175 2.925579 43 H 4.685453 5.878160 6.282430 5.517274 4.194778 21 22 23 24 25 21 C 0.000000 22 C 1.477040 0.000000 23 C 3.889073 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861330 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727540 3.028288 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443655 6.306687 5.215525 4.270786 2.796418 29 C 6.471966 5.509339 4.953613 3.761157 2.419309 30 C 5.113933 4.125241 3.772144 2.483227 1.398126 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348452 7.350288 9.046744 9.484215 10.919360 33 H 5.014022 6.459834 8.786258 8.610958 9.787352 34 H 2.967350 3.102845 4.351238 4.743623 6.085957 35 H 4.877097 5.313057 6.774167 6.362248 7.073243 36 H 1.084869 2.121855 4.471042 3.898652 4.925917 37 H 4.931401 3.482236 1.079464 2.207233 2.944337 38 H 6.306311 4.853525 2.729306 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925265 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718433 4.033939 2.669432 2.141462 42 H 2.762743 4.151786 6.481435 6.206892 7.345995 43 H 3.050947 4.061717 6.028473 6.063858 7.327106 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255536 13.655726 12.788388 11.412779 33 H 11.072740 12.192579 12.176338 11.025941 9.778832 34 H 7.005870 8.283836 8.744291 8.033655 6.708569 35 H 8.162883 9.021153 8.927893 7.947582 6.963071 36 H 6.255245 7.311946 7.287590 6.188071 4.900783 37 H 2.916135 4.251985 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864923 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728027 9.736723 8.631430 7.368779 43 H 8.446356 9.647101 9.872841 8.940192 7.632242 31 32 33 34 35 31 C 0.000000 32 H 15.068102 0.000000 33 H 13.463354 4.162532 0.000000 34 H 10.136910 5.622680 6.053687 0.000000 35 H 10.050507 8.158408 6.985571 4.186688 0.000000 36 H 8.601258 6.922400 4.898842 3.975934 5.120993 37 H 6.633200 9.729428 9.759389 5.055998 7.586251 38 H 4.580809 11.775662 11.291985 6.888587 8.508574 39 H 2.671459 14.060660 13.174288 9.059546 9.920926 40 H 2.672927 13.270482 11.201609 8.650100 8.128425 41 H 4.597317 10.792748 8.889322 6.311474 6.307770 42 H 11.037751 5.196474 2.577771 4.780640 6.213943 43 H 11.225299 4.789981 3.559163 4.774574 7.292870 36 37 38 39 40 36 H 0.000000 37 H 5.542809 0.000000 38 H 6.619240 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497786 6.335633 4.948827 4.293529 0.000000 41 H 4.081653 4.784157 4.286893 4.948529 2.479366 42 H 2.505703 7.486134 8.872171 10.704134 8.879238 43 H 3.184687 6.905693 8.509036 10.529490 9.356885 41 42 43 41 H 0.000000 42 H 6.531895 0.000000 43 H 6.980845 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183521 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425051666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000089 -0.000068 0.000044 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2650 2473. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2418 1969. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000396 0.000000084 -0.000000301 2 9 0.000000844 0.000001473 -0.000000019 3 9 0.000000970 -0.000000294 0.000000113 4 8 -0.000000080 0.000000041 0.000000580 5 1 -0.000000407 -0.000000060 -0.000000810 6 7 0.000000114 -0.000000647 0.000000864 7 7 -0.000000236 -0.000000297 -0.000000003 8 7 -0.000000164 -0.000000522 0.000000695 9 7 -0.000000072 -0.000000053 -0.000000112 10 7 -0.000000184 0.000000361 0.000000647 11 6 0.000000126 0.000000063 -0.000000559 12 6 0.000000613 -0.000000652 -0.000000494 13 6 0.000000239 -0.000000586 0.000000020 14 6 -0.000000629 -0.000001261 -0.000000094 15 6 0.000000742 0.000000702 0.000001120 16 6 0.000000230 0.000000270 -0.000000125 17 6 -0.000000202 0.000000238 -0.000000329 18 6 0.000001073 0.000001741 0.000000008 19 6 0.000000656 -0.000000931 0.000000486 20 6 0.000000385 0.000000851 -0.000000240 21 6 -0.000000149 0.000000256 -0.000000836 22 6 -0.000000517 -0.000000153 0.000000280 23 6 -0.000000885 0.000000087 -0.000000235 24 6 -0.000000293 0.000000056 -0.000000061 25 6 -0.000000299 -0.000000151 -0.000000215 26 6 -0.000000684 0.000000223 0.000000004 27 6 -0.000000486 0.000000008 -0.000000338 28 6 -0.000000093 0.000000266 -0.000000008 29 6 0.000000098 -0.000000269 -0.000000096 30 6 0.000000120 0.000000243 0.000000124 31 6 0.000000052 -0.000000262 -0.000000645 32 1 -0.000000264 -0.000000273 0.000000062 33 1 0.000000631 -0.000000680 0.000000351 34 1 -0.000000284 0.000000581 -0.000000108 35 1 0.000000916 0.000000800 0.000000013 36 1 0.000000321 -0.000000516 0.000000364 37 1 -0.000000990 0.000000377 -0.000000268 38 1 -0.000000831 0.000000275 -0.000000316 39 1 -0.000000723 0.000000261 -0.000000217 40 1 0.000000394 -0.000000090 0.000000153 41 1 0.000000226 -0.000000189 0.000000093 42 1 0.000000247 -0.000000603 0.000000216 43 1 -0.000000129 -0.000000766 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000748 RMS 0.000000147 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 25 DE= -2.82D-11 DEPred=-6.31D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 2.39D-04 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00252 0.00380 0.00909 0.01098 Eigenvalues --- 0.01388 0.01461 0.01559 0.01684 0.01804 Eigenvalues --- 0.01881 0.01895 0.01990 0.02094 0.02095 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02210 Eigenvalues --- 0.02228 0.02236 0.02240 0.02329 0.02382 Eigenvalues --- 0.02432 0.02453 0.02535 0.02560 0.02618 Eigenvalues --- 0.02926 0.03781 0.04622 0.05348 0.05671 Eigenvalues --- 0.05760 0.05897 0.06541 0.06773 0.07385 Eigenvalues --- 0.08264 0.08820 0.09296 0.10721 0.12392 Eigenvalues --- 0.13196 0.14679 0.15795 0.15889 0.15997 Eigenvalues --- 0.15999 0.16003 0.16006 0.16021 0.16040 Eigenvalues --- 0.16666 0.17648 0.17901 0.19927 0.21320 Eigenvalues --- 0.22042 0.22587 0.22615 0.22965 0.23685 Eigenvalues --- 0.23917 0.24056 0.24351 0.24484 0.24983 Eigenvalues --- 0.25001 0.25402 0.25901 0.26710 0.27733 Eigenvalues --- 0.29112 0.30110 0.30753 0.32141 0.32999 Eigenvalues --- 0.33336 0.34232 0.34374 0.34984 0.35138 Eigenvalues --- 0.35295 0.35349 0.35424 0.35433 0.35469 Eigenvalues --- 0.35479 0.35629 0.35655 0.35805 0.35857 Eigenvalues --- 0.35970 0.36218 0.36904 0.40504 0.42146 Eigenvalues --- 0.42683 0.42740 0.44285 0.46039 0.46129 Eigenvalues --- 0.46866 0.47618 0.48526 0.48848 0.49496 Eigenvalues --- 0.50587 0.51321 0.51591 0.52669 0.53461 Eigenvalues --- 0.54770 0.56261 0.57358 0.58801 0.60647 Eigenvalues --- 0.64841 0.67942 1.31790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.04601728D-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: 0.73682 0.26318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60823 -0.00000 -0.00000 0.00000 -0.00000 2.60823 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49283 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97843 -0.00000 0.00000 -0.00000 -0.00000 2.97843 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74243 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50911 -0.00000 0.00000 -0.00000 -0.00000 2.50911 R32 2.79120 0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 -0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14497 -0.00000 -0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 -0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 -0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 0.00000 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3.14088 A77 3.14204 0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01156 0.00000 0.00000 -0.00000 0.00000 0.01156 D2 3.12971 0.00000 -0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 -0.00000 0.00000 -0.00000 -0.01056 D4 3.13526 -0.00000 -0.00000 -0.00000 -0.00000 3.13526 D5 -0.80112 -0.00000 0.00000 -0.00002 -0.00001 -0.80113 D6 1.75663 -0.00000 0.00000 -0.00001 -0.00001 1.75661 D7 2.97811 -0.00000 0.00000 -0.00002 -0.00001 2.97810 D8 -0.00872 -0.00000 0.00000 -0.00000 0.00000 -0.00872 D9 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 -0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 -0.00000 -0.00000 0.00000 0.00000 3.12697 D14 0.00468 0.00000 -0.00000 0.00000 0.00000 0.00468 D15 -3.13748 -0.00000 -0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D17 3.12702 0.00000 -0.00000 0.00000 0.00000 3.12702 D18 -3.13026 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-0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.749235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674389 5.298342 7.287572 2 9 0 -1.138052 7.910589 3.752445 3 9 0 3.818696 9.714064 3.890315 4 8 0 3.131783 5.688423 4.876426 5 1 0 3.392938 5.428571 3.966936 6 7 0 5.362004 7.361400 0.982711 7 7 0 4.546666 5.968686 2.548582 8 7 0 5.013010 7.103280 3.124375 9 7 0 2.002961 7.549960 8.467924 10 7 0 -0.396918 9.351694 15.462548 11 6 0 4.776064 6.175407 1.265694 12 6 0 5.488609 7.918872 2.171552 13 6 0 4.923093 7.276429 4.564237 14 6 0 3.513659 7.003141 5.051569 15 6 0 2.371905 8.053206 4.904673 16 6 0 1.031609 7.535117 4.535040 17 6 0 0.075979 8.370241 4.094160 18 6 0 0.272282 9.802965 4.216012 19 6 0 1.549434 10.217254 4.189904 20 6 0 2.586973 9.407348 4.364589 21 6 0 3.010200 7.632044 6.282840 22 6 0 2.259028 6.940583 7.350207 23 6 0 1.041798 5.497521 8.870135 24 6 0 1.310579 6.747818 9.347472 25 6 0 0.937084 7.290388 10.666673 26 6 0 0.276729 6.508460 11.620264 27 6 0 -0.068615 7.033699 12.852572 28 6 0 0.244938 8.362044 13.155135 29 6 0 0.905562 9.152205 12.211243 30 6 0 1.246207 8.617256 10.980713 31 6 0 -0.110348 8.910285 14.432089 32 1 0 4.511056 5.444701 0.515192 33 1 0 5.902942 8.892667 2.386249 34 1 0 0.828069 6.477932 4.636182 35 1 0 -0.575456 10.420224 4.506558 36 1 0 3.610365 8.438051 6.691615 37 1 0 0.516714 4.688303 9.354589 38 1 0 0.028924 5.475494 11.404444 39 1 0 -0.579902 6.420413 13.585477 40 1 0 1.148369 10.182077 12.446462 41 1 0 1.757884 9.222416 10.243102 42 1 0 5.251698 8.282825 4.804694 43 1 0 5.584090 6.553599 5.049829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218312 0.000000 3 F 5.969757 5.276446 0.000000 4 O 2.844254 4.942959 4.201196 0.000000 5 H 3.741255 5.170714 4.307271 0.981273 0.000000 6 N 7.589860 7.086872 4.046107 4.788920 4.064314 7 N 5.581877 6.126686 4.044507 2.738485 1.906447 8 N 5.633507 6.235526 2.971404 2.934369 2.477739 9 N 2.563391 5.677302 5.379103 4.199812 5.166354 10 N 9.356828 11.821700 12.321498 11.744670 12.724111 11 C 6.830274 6.646168 4.508578 3.997274 3.125302 12 C 6.898485 6.812629 2.994239 4.224438 3.717100 13 C 4.677975 6.148060 2.759697 2.414129 2.472392 14 C 3.359905 4.914224 2.964904 1.380214 1.915796 15 C 3.708639 3.696994 2.424990 2.484031 2.968259 16 C 3.604547 2.336849 3.596017 2.817367 3.214988 17 C 4.710558 1.342356 3.981877 4.140293 4.435293 18 C 5.629566 2.405208 3.562448 5.053944 5.379206 19 C 5.814367 3.568564 2.343610 4.846180 5.136118 20 C 5.124507 4.060888 1.355048 3.793310 4.079016 21 C 2.870547 4.867082 3.273018 2.402176 3.219502 22 C 1.744328 5.042317 4.700597 2.906750 3.875365 23 C 1.715912 6.063448 7.091474 4.511562 5.438196 24 C 2.544903 6.217086 6.698494 4.942606 5.918344 25 C 3.991265 7.245509 7.752221 6.396089 7.374555 26 C 4.710633 8.116043 9.086998 7.369067 8.333687 27 C 6.084305 9.204616 10.130035 8.698921 9.670228 28 C 6.771846 9.514571 10.021806 9.166196 10.145845 29 C 6.299675 8.790293 8.834019 8.411504 9.381956 30 C 4.983756 7.644078 7.621971 7.028213 7.998077 31 C 8.202167 10.775452 11.278849 10.592568 11.572154 32 H 7.343924 6.962243 5.486189 4.580628 3.628358 33 H 7.404242 7.239238 2.698330 4.914009 4.560554 34 H 3.022839 2.588268 4.469085 2.447068 2.850895 35 H 6.247361 2.680199 4.492994 6.022488 6.399682 36 H 3.736434 5.609313 3.085270 3.329325 4.065479 37 H 2.446410 6.671237 8.125248 5.281361 6.152030 38 H 4.437069 8.114470 9.422844 7.231050 8.163046 39 H 6.782660 9.960958 11.144145 9.495261 10.453876 40 H 7.123322 9.272180 8.975374 9.023985 9.976786 41 H 4.913297 7.227446 6.696758 6.570990 7.513782 42 H 5.279106 6.486500 2.222167 3.351135 3.507647 43 H 4.676422 6.979385 3.801266 2.606225 2.690630 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206530 6.633963 6.149263 0.000000 10 N 15.709619 14.235670 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206257 14.606265 13 C 3.609320 2.432027 1.453021 4.882700 12.303757 14 C 4.483340 2.898645 2.443800 3.775275 11.366477 15 C 4.980068 3.824392 3.323741 3.617476 10.991869 16 C 5.603708 4.330744 4.245941 4.051089 11.169203 17 C 6.216183 5.305027 5.188444 4.849323 11.420470 18 C 6.505440 5.979329 5.563674 5.113711 11.275463 19 C 5.742620 5.452309 4.777923 5.061779 11.472140 20 C 4.829472 4.354616 3.568266 4.541841 11.492232 21 C 5.804791 4.367170 3.777134 2.407459 9.941463 22 C 7.095812 5.406799 5.046637 1.298538 8.870039 23 C 9.184209 7.243489 7.166781 2.301763 7.770744 24 C 9.314492 7.569954 7.249916 1.377108 6.862206 25 C 10.647257 8.982170 8.575223 2.457228 5.387853 26 C 11.821381 10.040873 9.745065 3.741904 4.827104 27 C 13.057282 11.340515 10.975682 4.876791 3.506118 28 C 13.242113 11.693245 11.177439 5.071496 2.591436 29 C 12.212567 10.805529 10.180393 4.217098 3.508167 30 C 10.884714 9.434447 8.843245 2.833003 4.829711 31 C 14.602446 13.098034 12.545057 6.472080 1.157070 32 H 2.148586 2.100120 3.132199 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348434 14.522002 34 H 5.889392 4.294807 4.493368 4.148718 11.268066 35 H 7.551644 7.063001 6.644057 5.529835 11.009422 36 H 6.067866 4.913160 4.058846 2.554942 9.686193 37 H 10.035469 8.012592 8.053842 3.344276 7.738805 38 H 11.857947 9.953869 9.800528 4.101631 5.628009 39 H 13.965006 12.177799 11.881987 5.842636 3.485583 40 H 12.535092 11.281361 10.550628 4.846353 3.489158 41 H 10.109792 8.807366 8.109430 2.451210 5.648230 42 H 3.933033 3.307923 2.066827 4.950822 12.109467 43 H 4.152507 2.770309 2.082224 5.049812 12.329903 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075740 3.610192 1.516141 0.000000 15 C 4.748502 4.147510 2.688464 1.558145 0.000000 16 C 5.153482 5.059465 3.900182 2.590439 1.483725 17 C 5.908326 5.761659 4.991183 3.821418 2.455345 18 C 6.492119 5.910980 5.304214 4.363908 2.818569 19 C 5.941269 4.987325 4.491120 3.864087 2.422904 20 C 4.984046 3.929945 3.168302 2.666627 1.473651 21 C 5.514692 4.809103 2.596000 1.471400 1.576116 22 C 6.628896 6.181076 3.869323 2.619494 2.689109 23 C 8.498930 8.396909 6.063805 4.791497 4.901591 24 C 8.812059 8.385769 6.017393 4.834618 4.750675 25 C 10.215643 9.658077 7.288909 6.184711 5.986756 26 C 11.294780 10.882606 8.483277 7.339631 7.202441 27 C 12.588222 12.072716 9.678459 8.584246 8.376433 28 C 12.910124 12.179145 9.842115 8.843016 8.525813 29 C 11.985290 11.104991 8.839446 7.917170 7.532857 30 C 10.620928 9.802399 7.515881 6.549920 6.205128 31 C 14.307709 13.514879 11.197299 10.235466 9.882703 32 H 1.080469 3.133793 4.463157 4.899209 5.536046 33 H 3.147856 1.079836 2.883741 4.047581 4.417621 34 H 5.199844 5.465468 4.172769 2.767813 2.221937 35 H 7.560452 6.962894 6.334099 5.356711 3.801080 36 H 5.993249 4.922226 2.756512 2.181300 2.207951 37 H 9.261953 9.314093 7.004430 5.732028 5.879290 38 H 11.216928 11.001116 8.601435 7.405141 7.374360 39 H 13.435901 13.013450 10.601815 9.482847 9.313191 40 H 12.418661 11.381281 9.209821 8.389557 7.931438 41 H 9.949247 8.987071 6.786377 5.912693 5.499354 42 H 4.146319 2.668712 1.085649 2.172399 2.890662 43 H 3.887880 3.187093 1.093252 2.118673 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451234 0.000000 19 C 2.753384 2.364676 1.342919 0.000000 20 C 2.439971 2.730167 2.352951 1.327761 0.000000 21 C 2.641785 3.734288 4.059664 3.632841 2.647737 22 C 3.128130 4.172705 4.686531 4.607344 3.886694 23 C 4.790089 5.656436 6.386695 6.666194 6.162326 24 C 4.884380 5.635049 6.061672 6.220494 5.790630 25 C 6.137243 6.716064 6.954570 7.133727 6.849811 26 C 7.198908 7.755564 8.104118 8.401499 8.147735 27 C 8.404955 8.860984 9.076080 9.369896 9.205010 28 C 8.695327 9.062554 9.054553 9.247642 9.157045 29 C 7.845697 8.196751 8.046631 8.117315 8.028837 30 C 6.539402 6.989640 6.936543 6.983340 6.796690 31 C 10.057173 10.353702 10.262140 10.457791 10.434422 32 H 5.712755 6.406068 7.117425 6.712077 5.850002 33 H 5.494555 6.094537 5.990076 4.894971 3.895431 34 H 1.081341 2.107193 3.397248 3.834327 3.427680 35 H 3.302622 2.190175 1.088157 2.157921 3.323707 36 H 3.480817 4.386713 4.374288 3.697507 2.720646 37 H 5.621167 6.436073 7.254274 7.636085 7.173246 38 H 7.241280 7.862699 8.394033 8.766176 8.459471 39 H 9.260126 9.711699 9.997737 10.355041 10.196845 40 H 8.343299 8.613578 8.285624 8.266368 8.245390 41 H 5.996368 6.431523 6.234570 6.137945 5.939570 42 H 4.294291 5.224994 5.239461 4.222173 2.925578 43 H 4.685453 5.878161 6.282431 5.517272 4.194777 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889073 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861330 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280007 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113934 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723129 6.626441 5.705140 4.230784 32 H 6.348449 7.350287 9.046747 9.484215 10.919359 33 H 5.014035 6.459847 8.786269 8.610969 9.787363 34 H 2.967349 3.102841 4.351235 4.743618 6.085950 35 H 4.877095 5.313054 6.774165 6.362244 7.073236 36 H 1.084869 2.121854 4.471041 3.898651 4.925916 37 H 4.931402 3.482236 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729307 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141064 5.894619 4.628627 3.402082 41 H 4.447612 3.718434 4.033938 2.669432 2.141462 42 H 2.762742 4.151785 6.481434 6.206891 7.345994 43 H 3.050946 4.061716 6.028471 6.063856 7.327105 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255537 13.655724 12.788385 11.412777 33 H 11.072748 12.192587 12.176349 11.025955 9.778847 34 H 7.005877 8.283839 8.744283 8.033636 6.708549 35 H 8.162900 9.021164 8.927880 7.947545 6.963034 36 H 6.255240 7.311942 7.287590 6.188075 4.900788 37 H 2.916135 4.251985 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728021 9.736723 8.631436 7.368786 43 H 8.446344 9.647092 9.872842 8.940203 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463365 4.162532 0.000000 34 H 10.136901 5.622679 6.053717 0.000000 35 H 10.050493 8.158396 6.985613 4.186687 0.000000 36 H 8.601258 6.922397 4.898853 3.975933 5.120994 37 H 6.633199 9.729432 9.759400 5.055994 7.586248 38 H 4.580810 11.775664 11.291988 6.888606 8.508611 39 H 2.671459 14.060662 13.174293 9.059557 9.920951 40 H 2.672927 13.270478 11.201626 8.650073 8.128368 41 H 4.597317 10.792744 8.889340 6.311442 6.307706 42 H 11.037752 5.196472 2.577771 4.780641 6.213942 43 H 11.225301 4.789988 3.559152 4.774575 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619231 2.249336 0.000000 39 H 8.315920 4.701401 2.453659 0.000000 40 H 6.497793 6.335631 4.948827 4.293529 0.000000 41 H 4.081663 4.784155 4.286893 4.948529 2.479366 42 H 2.505701 7.486134 8.872157 10.704124 8.879250 43 H 3.184684 6.905693 8.509014 10.529474 9.356904 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980868 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183523 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424423533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000017 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2232 2147. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2848 1708. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000529 0.000000114 -0.000000105 2 9 0.000000395 0.000001241 -0.000000181 3 9 0.000000729 -0.000000282 0.000000326 4 8 -0.000000033 -0.000000008 -0.000000248 5 1 -0.000000605 0.000000005 0.000000124 6 7 0.000000259 -0.000000417 0.000000008 7 7 0.000000099 0.000000210 -0.000000040 8 7 0.000000039 -0.000000425 0.000000255 9 7 -0.000000074 0.000000017 -0.000000001 10 7 0.000000093 0.000000086 0.000000024 11 6 -0.000000277 -0.000000862 -0.000000163 12 6 0.000000292 -0.000000627 0.000000858 13 6 0.000000250 -0.000000521 -0.000000170 14 6 -0.000000462 -0.000000980 -0.000000102 15 6 0.000000554 0.000000530 0.000000617 16 6 0.000000094 0.000000581 -0.000000091 17 6 0.000000405 0.000000359 -0.000000015 18 6 0.000000775 0.000001161 0.000000080 19 6 0.000000958 -0.000000031 0.000000201 20 6 0.000000650 0.000000207 -0.000000103 21 6 -0.000000066 -0.000000032 -0.000000634 22 6 -0.000000368 -0.000000102 -0.000000005 23 6 -0.000000730 0.000000227 -0.000000297 24 6 -0.000000481 -0.000000155 -0.000000003 25 6 -0.000000312 0.000000005 -0.000000142 26 6 -0.000000578 0.000000216 -0.000000229 27 6 -0.000000560 0.000000243 -0.000000108 28 6 -0.000000097 0.000000166 0.000000109 29 6 0.000000133 -0.000000069 0.000000157 30 6 0.000000041 -0.000000093 0.000000034 31 6 -0.000000221 -0.000000098 -0.000000317 32 1 -0.000000215 -0.000000235 -0.000000088 33 1 0.000000600 -0.000000640 0.000000336 34 1 -0.000000213 0.000000597 -0.000000157 35 1 0.000000913 0.000000910 0.000000031 36 1 0.000000350 -0.000000440 0.000000303 37 1 -0.000000962 0.000000323 -0.000000296 38 1 -0.000000918 0.000000266 -0.000000319 39 1 -0.000000756 0.000000287 -0.000000303 40 1 0.000000456 -0.000000174 0.000000146 41 1 0.000000330 -0.000000144 0.000000092 42 1 0.000000215 -0.000000688 0.000000256 43 1 -0.000000174 -0.000000732 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001241 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000116 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 26 DE= -8.69D-11 DEPred=-2.75D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 9.48D-05 DXMaxT set to 2.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00271 0.00380 0.00917 0.01096 Eigenvalues --- 0.01377 0.01474 0.01576 0.01680 0.01804 Eigenvalues --- 0.01881 0.01899 0.01986 0.02096 0.02098 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02213 Eigenvalues --- 0.02229 0.02237 0.02241 0.02293 0.02382 Eigenvalues --- 0.02444 0.02501 0.02541 0.02560 0.02616 Eigenvalues --- 0.02946 0.03835 0.04592 0.05408 0.05665 Eigenvalues --- 0.05791 0.05903 0.06634 0.06818 0.07445 Eigenvalues --- 0.08304 0.08704 0.09319 0.10757 0.12409 Eigenvalues --- 0.13192 0.15191 0.15820 0.15870 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16026 0.16041 Eigenvalues --- 0.16642 0.17765 0.18039 0.19882 0.21229 Eigenvalues --- 0.22050 0.22560 0.22851 0.22994 0.23679 Eigenvalues --- 0.23981 0.24071 0.24359 0.24483 0.24994 Eigenvalues --- 0.25043 0.25732 0.25902 0.26763 0.27801 Eigenvalues --- 0.29099 0.30184 0.30813 0.32140 0.33003 Eigenvalues --- 0.33357 0.34351 0.34397 0.34979 0.35057 Eigenvalues --- 0.35303 0.35351 0.35418 0.35434 0.35465 Eigenvalues --- 0.35476 0.35623 0.35654 0.35834 0.35885 Eigenvalues --- 0.35974 0.36201 0.37050 0.40628 0.42160 Eigenvalues --- 0.42723 0.42819 0.45369 0.46065 0.46132 Eigenvalues --- 0.46882 0.47572 0.48599 0.48862 0.49502 Eigenvalues --- 0.51185 0.51429 0.51738 0.52657 0.53653 Eigenvalues --- 0.54777 0.56226 0.57826 0.58753 0.61362 Eigenvalues --- 0.64832 0.69000 1.32189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.09110744D-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: 0.03059 0.96941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60823 -0.00000 0.00000 -0.00000 -0.00000 2.60823 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97843 -0.00000 0.00000 -0.00000 -0.00000 2.97843 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50911 -0.00000 0.00000 -0.00000 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1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 -0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 0.00000 2.28285 A8 1.95579 -0.00000 0.00000 -0.00000 0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 0.00000 2.21069 A14 2.14497 0.00000 -0.00000 -0.00000 -0.00000 2.14497 A15 1.93325 -0.00000 -0.00000 0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 0.00000 1.88727 A17 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 -0.00000 -0.00000 0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 -0.00000 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-0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.782603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674404 5.298339 7.287577 2 9 0 -1.138053 7.910569 3.752448 3 9 0 3.818687 9.714065 3.890310 4 8 0 3.131792 5.688423 4.876429 5 1 0 3.392945 5.428574 3.966937 6 7 0 5.362000 7.361406 0.982708 7 7 0 4.546667 5.968691 2.548582 8 7 0 5.013009 7.103287 3.124373 9 7 0 2.002963 7.549961 8.467925 10 7 0 -0.396918 9.351697 15.462548 11 6 0 4.776064 6.175411 1.265693 12 6 0 5.488604 7.918879 2.171548 13 6 0 4.923094 7.276438 4.564235 14 6 0 3.513662 7.003144 5.051570 15 6 0 2.371904 8.053204 4.904675 16 6 0 1.031609 7.535108 4.535045 17 6 0 0.075976 8.370227 4.094162 18 6 0 0.272272 9.802952 4.216009 19 6 0 1.549422 10.217246 4.189899 20 6 0 2.586965 9.407346 4.364587 21 6 0 3.010203 7.632046 6.282841 22 6 0 2.259034 6.940583 7.350209 23 6 0 1.041809 5.497519 8.870139 24 6 0 1.310584 6.747818 9.347474 25 6 0 0.937085 7.290388 10.666673 26 6 0 0.276694 6.508473 11.620249 27 6 0 -0.068651 7.033712 12.852557 28 6 0 0.244937 8.362046 13.155135 29 6 0 0.905596 9.152195 12.211257 30 6 0 1.246241 8.617246 10.980727 31 6 0 -0.110349 8.910287 14.432088 32 1 0 4.511057 5.444703 0.515193 33 1 0 5.902934 8.892677 2.386243 34 1 0 0.828073 6.477923 4.636191 35 1 0 -0.575468 10.420208 4.506554 36 1 0 3.610365 8.438055 6.691614 37 1 0 0.516730 4.688299 9.354596 38 1 0 0.028859 5.475516 11.404417 39 1 0 -0.579965 6.420436 13.585450 40 1 0 1.148429 10.182059 12.446487 41 1 0 1.757945 9.222397 10.243127 42 1 0 5.251694 8.282836 4.804690 43 1 0 5.584095 6.553612 5.049827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218313 0.000000 3 F 5.969758 5.276446 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170711 4.307269 0.981273 0.000000 6 N 7.589860 7.086870 4.046105 4.788920 4.064313 7 N 5.581876 6.126682 4.044504 2.738484 1.906446 8 N 5.633506 6.235523 2.971401 2.934368 2.477739 9 N 2.563391 5.677301 5.379104 4.199812 5.166355 10 N 9.356828 11.821699 12.321498 11.744670 12.724111 11 C 6.830273 6.646164 4.508575 3.997274 3.125301 12 C 6.898486 6.812628 2.994237 4.224438 3.717100 13 C 4.677975 6.148059 2.759695 2.414129 2.472392 14 C 3.359905 4.914223 2.964904 1.380213 1.915795 15 C 3.708639 3.696994 2.424990 2.484032 2.968259 16 C 3.604547 2.336849 3.596017 2.817367 3.214987 17 C 4.710559 1.342356 3.981877 4.140293 4.435290 18 C 5.629569 2.405208 3.562448 5.053945 5.379203 19 C 5.814368 3.568564 2.343610 4.846179 5.136114 20 C 5.124507 4.060888 1.355048 3.793311 4.079014 21 C 2.870547 4.867082 3.273019 2.402176 3.219502 22 C 1.744328 5.042317 4.700598 2.906751 3.875365 23 C 1.715912 6.063445 7.091474 4.511563 5.438197 24 C 2.544903 6.217083 6.698495 4.942607 5.918345 25 C 3.991265 7.245504 7.752221 6.396090 7.374555 26 C 4.710633 8.116013 9.086996 7.369069 8.333690 27 C 6.084305 9.204590 10.130033 8.698923 9.670230 28 C 6.771847 9.514568 10.021807 9.166197 10.145845 29 C 6.299675 8.790312 8.834023 8.411503 9.381955 30 C 4.983756 7.644100 7.621975 7.028212 7.998076 31 C 8.202167 10.775449 11.278850 10.592568 11.572155 32 H 7.343923 6.962238 5.486187 4.580628 3.628357 33 H 7.404242 7.239238 2.698330 4.914010 4.560554 34 H 3.022837 2.588267 4.469085 2.447069 2.850895 35 H 6.247364 2.680198 4.492994 6.022489 6.399680 36 H 3.736434 5.609315 3.085272 3.329325 4.065479 37 H 2.446410 6.671236 8.125248 5.281361 6.152030 38 H 4.437069 8.114419 9.422839 7.231055 8.163050 39 H 6.782661 9.960917 11.144140 9.495264 10.453879 40 H 7.123322 9.272215 8.975380 9.023983 9.976785 41 H 4.913297 7.227490 6.696766 6.570987 7.513779 42 H 5.279105 6.486499 2.222165 3.351135 3.507648 43 H 4.676422 6.979384 3.801264 2.606225 2.690632 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633963 6.149264 0.000000 10 N 15.709619 14.235669 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206258 14.606266 13 C 3.609320 2.432027 1.453021 4.882702 12.303757 14 C 4.483340 2.898644 2.443800 3.775275 11.366477 15 C 4.980069 3.824391 3.323742 3.617474 10.991866 16 C 5.603708 4.330743 4.245940 4.051086 11.169199 17 C 6.216182 5.305024 5.188442 4.849322 11.420469 18 C 6.505437 5.979325 5.563672 5.113712 11.275464 19 C 5.742616 5.452304 4.777920 5.061780 11.472141 20 C 4.829471 4.354613 3.568264 4.541841 11.492231 21 C 5.804791 4.367169 3.777134 2.407460 9.941463 22 C 7.095813 5.406798 5.046637 1.298538 8.870038 23 C 9.184209 7.243489 7.166782 2.301763 7.770744 24 C 9.314492 7.569954 7.249917 1.377109 6.862206 25 C 10.647258 8.982170 8.575224 2.457228 5.387853 26 C 11.821383 10.040876 9.745071 3.741904 4.827104 27 C 13.057284 11.340518 10.975686 4.876792 3.506118 28 C 13.242113 11.693245 11.177440 5.071496 2.591436 29 C 12.212566 10.805526 10.180390 4.217097 3.508166 30 C 10.884713 9.434444 8.843241 2.833002 4.829711 31 C 14.602446 13.098034 12.545057 6.472079 1.157070 32 H 2.148586 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348436 14.522003 34 H 5.889395 4.294808 4.493369 4.148713 11.268060 35 H 7.551641 7.062997 6.644055 5.529836 11.009423 36 H 6.067867 4.913160 4.058846 2.554943 9.686193 37 H 10.035469 8.012591 8.053842 3.344276 7.738806 38 H 11.857950 9.953875 9.800537 4.101633 5.628009 39 H 13.965009 12.177803 11.881994 5.842637 3.485584 40 H 12.535090 11.281357 10.550622 4.846351 3.489158 41 H 10.109790 8.807360 8.109422 2.451208 5.648230 42 H 3.933033 3.307923 2.066827 4.950823 12.109468 43 H 4.152506 2.770309 2.082224 5.049813 12.329905 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075740 3.610193 1.516141 0.000000 15 C 4.748503 4.147511 2.688464 1.558145 0.000000 16 C 5.153482 5.059466 3.900182 2.590438 1.483725 17 C 5.908323 5.761658 4.991182 3.821418 2.455345 18 C 6.492115 5.910978 5.304213 4.363908 2.818569 19 C 5.941264 4.987322 4.491118 3.864087 2.422903 20 C 4.984044 3.929944 3.168301 2.666627 1.473651 21 C 5.514692 4.809103 2.596000 1.471400 1.576115 22 C 6.628896 6.181077 3.869324 2.619494 2.689108 23 C 8.498929 8.396910 6.063806 4.791497 4.901590 24 C 8.812059 8.385770 6.017395 4.834619 4.750672 25 C 10.215643 9.658079 7.288911 6.184711 5.986753 26 C 11.294781 10.882610 8.483286 7.339633 7.202432 27 C 12.588223 12.072720 9.678467 8.584248 8.376425 28 C 12.910124 12.179146 9.842116 8.843016 8.525810 29 C 11.985288 11.104990 8.839441 7.917169 7.532860 30 C 10.620927 9.802397 7.515876 6.549919 6.205132 31 C 14.307708 13.514881 11.197300 10.235466 9.882700 32 H 1.080469 3.133793 4.463157 4.899209 5.536047 33 H 3.147857 1.079836 2.883741 4.047582 4.417623 34 H 5.199846 5.465471 4.172769 2.767812 2.221938 35 H 7.560448 6.962892 6.334099 5.356711 3.801080 36 H 5.993249 4.922228 2.756512 2.181300 2.207951 37 H 9.261953 9.314094 7.004431 5.732028 5.879289 38 H 11.216930 11.001123 8.601450 7.405145 7.374345 39 H 13.435903 13.013455 10.601826 9.482850 9.313179 40 H 12.418659 11.381277 9.209811 8.389555 7.931446 41 H 9.949245 8.987066 6.786364 5.912689 5.499366 42 H 4.146319 2.668713 1.085649 2.172399 2.890661 43 H 3.887881 3.187093 1.093252 2.118673 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753383 2.364675 1.342919 0.000000 20 C 2.439971 2.730167 2.352951 1.327761 0.000000 21 C 2.641784 3.734289 4.059666 3.632843 2.647738 22 C 3.128128 4.172706 4.686533 4.607346 3.886695 23 C 4.790086 5.656434 6.386695 6.666194 6.162326 24 C 4.884376 5.635047 6.061672 6.220495 5.790630 25 C 6.137238 6.716060 6.954569 7.133727 6.849811 26 C 7.198889 7.755540 8.104097 8.401485 8.147727 27 C 8.404938 8.860964 9.076062 9.369883 9.205003 28 C 8.695322 9.062551 9.054553 9.247643 9.157045 29 C 7.845705 8.196766 8.046650 8.117330 8.028844 30 C 6.539412 6.989658 6.936565 6.983357 6.796698 31 C 10.057169 10.353699 10.262140 10.457792 10.434421 32 H 5.712754 6.406064 7.117420 6.712072 5.850000 33 H 5.494556 6.094538 5.990075 4.894970 3.895431 34 H 1.081341 2.107193 3.397247 3.834327 3.427680 35 H 3.302621 2.190175 1.088157 2.157921 3.323707 36 H 3.480817 4.386715 4.374292 3.697511 2.720648 37 H 5.621165 6.436072 7.254276 7.636086 7.173246 38 H 7.241250 7.862659 8.393996 8.766150 8.459456 39 H 9.260103 9.711668 9.997707 10.355020 10.196832 40 H 8.343315 8.613607 8.285659 8.266395 8.245403 41 H 5.996391 6.431562 6.234614 6.137978 5.939588 42 H 4.294290 5.224993 5.239460 4.222172 2.925576 43 H 4.685453 5.878160 6.282430 5.517271 4.194776 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861330 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727540 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398127 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348449 7.350287 9.046745 9.484214 10.919358 33 H 5.014036 6.459848 8.786270 8.610972 9.787365 34 H 2.967347 3.102837 4.351229 4.743611 6.085943 35 H 4.877097 5.313057 6.774166 6.362244 7.073236 36 H 1.084869 2.121854 4.471041 3.898652 4.925917 37 H 4.931402 3.482236 1.079464 2.207232 2.944336 38 H 6.306312 4.853525 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652075 3.402575 40 H 6.925265 6.141063 5.894620 4.628627 3.402082 41 H 4.447609 3.718432 4.033939 2.669432 2.141462 42 H 2.762742 4.151786 6.481435 6.206892 7.345996 43 H 3.050946 4.061716 6.028473 6.063859 7.327108 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655724 12.788384 11.412776 33 H 11.072753 12.192592 12.176351 11.025953 9.778845 34 H 7.005856 8.283821 8.744276 8.033640 6.708555 35 H 8.162874 9.021142 8.927880 7.947570 6.963061 36 H 6.255245 7.311946 7.287590 6.188072 4.900784 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728029 9.736725 8.631431 7.368780 43 H 8.446360 9.647105 9.872844 8.940195 7.632244 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463367 4.162532 0.000000 34 H 10.136894 5.622681 6.053720 0.000000 35 H 10.050494 8.158391 6.985612 4.186687 0.000000 36 H 8.601258 6.922397 4.898854 3.975932 5.120998 37 H 6.633200 9.729431 9.759402 5.055989 7.586250 38 H 4.580810 11.775663 11.291997 6.888574 8.508567 39 H 2.671459 14.060661 13.174300 9.059531 9.920915 40 H 2.672927 13.270478 11.201621 8.650085 8.128412 41 H 4.597318 10.792743 8.889335 6.311460 6.307760 42 H 11.037753 5.196473 2.577771 4.780641 6.213942 43 H 11.225303 4.789989 3.559151 4.774575 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497787 6.335632 4.948827 4.293529 0.000000 41 H 4.081653 4.784156 4.286893 4.948529 2.479366 42 H 2.505701 7.486135 8.872172 10.704136 8.879239 43 H 3.184683 6.905694 8.509040 10.529494 9.356887 41 42 43 41 H 0.000000 42 H 6.531895 0.000000 43 H 6.980846 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425492159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000031 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2576 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2865 1861. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000638 0.000000153 -0.000000171 2 9 0.000000221 0.000001151 -0.000000203 3 9 0.000000644 -0.000000245 0.000000298 4 8 -0.000000218 -0.000000016 -0.000000241 5 1 -0.000000528 -0.000000031 0.000000083 6 7 0.000000334 -0.000000410 0.000000152 7 7 -0.000000229 -0.000000292 -0.000000078 8 7 0.000000056 -0.000000539 0.000000011 9 7 -0.000000075 -0.000000089 -0.000000161 10 7 0.000000044 0.000000023 -0.000000126 11 6 -0.000000137 -0.000000446 0.000000093 12 6 0.000000435 -0.000000512 0.000000342 13 6 0.000000135 -0.000000501 0.000000233 14 6 -0.000000285 -0.000000838 0.000000006 15 6 0.000000566 0.000000389 0.000000576 16 6 0.000000030 0.000000522 -0.000000109 17 6 0.000000472 0.000000572 -0.000000038 18 6 0.000000853 0.000001138 0.000000042 19 6 0.000000879 -0.000000016 0.000000231 20 6 0.000000709 0.000000267 -0.000000122 21 6 -0.000000009 -0.000000080 -0.000000316 22 6 -0.000000273 0.000000017 -0.000000006 23 6 -0.000000694 0.000000162 -0.000000243 24 6 -0.000000426 -0.000000001 -0.000000069 25 6 -0.000000308 0.000000106 -0.000000069 26 6 -0.000000559 0.000000161 -0.000000206 27 6 -0.000000508 0.000000243 -0.000000090 28 6 -0.000000144 0.000000080 -0.000000006 29 6 0.000000094 -0.000000005 0.000000119 30 6 0.000000009 -0.000000109 0.000000025 31 6 -0.000000128 0.000000025 -0.000000071 32 1 -0.000000229 -0.000000178 -0.000000038 33 1 0.000000623 -0.000000701 0.000000356 34 1 -0.000000185 0.000000536 -0.000000179 35 1 0.000000925 0.000000936 0.000000064 36 1 0.000000312 -0.000000454 0.000000218 37 1 -0.000000971 0.000000240 -0.000000299 38 1 -0.000000860 0.000000232 -0.000000287 39 1 -0.000000698 0.000000260 -0.000000276 40 1 0.000000386 -0.000000172 0.000000115 41 1 0.000000258 -0.000000128 0.000000082 42 1 0.000000243 -0.000000668 0.000000235 43 1 -0.000000124 -0.000000780 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001151 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000056 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 27 DE= 1.36D-11 DEPred=-4.78D-11 R=-2.85D-01 Trust test=-2.85D-01 RLast= 7.56D-05 DXMaxT set to 1.25D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00054 0.00085 0.00338 0.00895 0.01112 Eigenvalues --- 0.01343 0.01472 0.01528 0.01645 0.01804 Eigenvalues --- 0.01875 0.01895 0.01981 0.02089 0.02096 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02213 Eigenvalues --- 0.02223 0.02236 0.02243 0.02248 0.02382 Eigenvalues --- 0.02435 0.02472 0.02538 0.02556 0.02611 Eigenvalues --- 0.02880 0.03812 0.04518 0.05298 0.05665 Eigenvalues --- 0.05801 0.05905 0.06471 0.06798 0.07445 Eigenvalues --- 0.08261 0.08560 0.09309 0.10449 0.11752 Eigenvalues --- 0.13164 0.14721 0.15807 0.15853 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16031 0.16041 Eigenvalues --- 0.16548 0.17601 0.18140 0.19611 0.21141 Eigenvalues --- 0.22048 0.22584 0.22707 0.22982 0.23703 Eigenvalues --- 0.23874 0.24078 0.24349 0.24467 0.24991 Eigenvalues --- 0.25031 0.25535 0.25896 0.26761 0.27756 Eigenvalues --- 0.29019 0.30186 0.30770 0.32126 0.32822 Eigenvalues --- 0.33362 0.34177 0.34376 0.34898 0.34993 Eigenvalues --- 0.35293 0.35330 0.35368 0.35435 0.35462 Eigenvalues --- 0.35475 0.35634 0.35664 0.35828 0.35874 Eigenvalues --- 0.35971 0.36235 0.36734 0.40538 0.42097 Eigenvalues --- 0.42680 0.42760 0.44312 0.46049 0.46133 Eigenvalues --- 0.46890 0.47605 0.48536 0.48791 0.49287 Eigenvalues --- 0.50981 0.51221 0.51636 0.52618 0.53529 Eigenvalues --- 0.54750 0.56128 0.57631 0.58739 0.61089 Eigenvalues --- 0.64861 0.67849 1.30885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.06895557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77349 0.22651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53668 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60823 -0.00000 0.00000 -0.00000 -0.00000 2.60823 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97843 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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A3 1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 -0.00000 0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 -0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14497 -0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 0.00000 -0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 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0.00000 2.12208 A59 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 -0.00000 0.00000 0.00000 2.10932 A62 2.10002 0.00000 -0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 -0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 0.00000 0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 0.00000 -0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 0.00000 -0.00000 -0.00000 -0.00000 3.14203 D1 0.01156 -0.00000 -0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 -0.00000 0.00000 -0.00000 3.12971 D3 -0.01056 0.00000 0.00000 -0.00000 -0.00000 -0.01057 D4 3.13526 0.00000 -0.00000 0.00000 -0.00000 3.13526 D5 -0.80113 -0.00000 0.00000 -0.00002 -0.00001 -0.80115 D6 1.75661 -0.00000 0.00000 -0.00001 -0.00001 1.75660 D7 2.97810 -0.00000 0.00000 -0.00001 -0.00001 2.97809 D8 -0.00872 -0.00000 -0.00000 0.00000 0.00000 -0.00872 D9 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D10 0.00911 0.00000 0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 -0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 0.00000 -0.00000 0.00001 0.00001 3.12697 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 -0.00000 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0.00000 0.00001 3.06644 D55 -2.46766 0.00000 -0.00000 0.00001 0.00001 -2.46765 D56 0.51696 0.00000 0.00000 0.00001 0.00001 0.51697 D57 1.25107 0.00000 0.00000 0.00001 0.00001 1.25109 D58 -2.04749 0.00000 0.00000 0.00001 0.00001 -2.04748 D59 -0.19821 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55589 0.00000 0.00000 0.00000 0.00000 -2.55589 D61 2.32003 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 0.00000 -0.00001 -0.00001 2.73278 D74 -0.24571 -0.00000 -0.00000 -0.00001 -0.00001 -0.24571 D75 -0.12203 0.00000 -0.00000 0.00000 0.00000 -0.12203 D76 2.99479 0.00000 -0.00000 0.00000 -0.00000 2.99479 D77 1.21132 0.00000 -0.00000 -0.00000 -0.00000 1.21132 D78 -1.95505 0.00000 -0.00000 -0.00000 -0.00000 -1.95505 D79 -2.71495 0.00000 -0.00000 0.00000 0.00000 -2.71494 D80 0.40187 0.00000 -0.00000 0.00000 0.00000 0.40187 D81 0.00800 -0.00000 -0.00000 0.00000 0.00000 0.00800 D82 -3.13544 -0.00000 -0.00000 0.00000 0.00000 -3.13544 D83 -3.13828 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D84 0.00147 0.00000 0.00000 -0.00000 0.00000 0.00147 D85 -3.10035 0.00000 0.00001 -0.00001 -0.00000 -3.10035 D86 0.04137 0.00000 0.00001 -0.00001 -0.00000 0.04137 D87 0.04317 0.00000 0.00001 -0.00001 0.00000 0.04317 D88 -3.09830 0.00000 0.00001 -0.00001 -0.00000 -3.09830 D89 -3.13969 -0.00000 0.00000 -0.00000 0.00000 -3.13969 D90 0.00472 0.00000 0.00000 -0.00000 -0.00000 0.00472 D91 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D95 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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 0.000009 0.000004 NO Predicted change in Energy=-8.223993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674403 5.298338 7.287577 2 9 0 -1.138059 7.910566 3.752459 3 9 0 3.818678 9.714059 3.890289 4 8 0 3.131794 5.688421 4.876428 5 1 0 3.392936 5.428577 3.966931 6 7 0 5.362022 7.361404 0.982711 7 7 0 4.546655 5.968701 2.548577 8 7 0 5.013010 7.103289 3.124372 9 7 0 2.002961 7.549961 8.467924 10 7 0 -0.396917 9.351699 15.462547 11 6 0 4.776065 6.175419 1.265690 12 6 0 5.488626 7.918874 2.171552 13 6 0 4.923092 7.276439 4.564235 14 6 0 3.513660 7.003143 5.051568 15 6 0 2.371902 8.053201 4.904674 16 6 0 1.031606 7.535105 4.535046 17 6 0 0.075970 8.370223 4.094169 18 6 0 0.272267 9.802950 4.216017 19 6 0 1.549416 10.217240 4.189901 20 6 0 2.586962 9.407343 4.364581 21 6 0 3.010201 7.632046 6.282840 22 6 0 2.259032 6.940583 7.350208 23 6 0 1.041807 5.497519 8.870139 24 6 0 1.310583 6.747818 9.347473 25 6 0 0.937084 7.290389 10.666673 26 6 0 0.276694 6.508474 11.620250 27 6 0 -0.068650 7.033713 12.852558 28 6 0 0.244938 8.362047 13.155134 29 6 0 0.905596 9.152196 12.211256 30 6 0 1.246241 8.617246 10.980726 31 6 0 -0.110347 8.910288 14.432087 32 1 0 4.511052 5.444716 0.515187 33 1 0 5.902972 8.892664 2.386252 34 1 0 0.828071 6.477920 4.636192 35 1 0 -0.575472 10.420204 4.506568 36 1 0 3.610364 8.438054 6.691614 37 1 0 0.516729 4.688299 9.354596 38 1 0 0.028859 5.475517 11.404418 39 1 0 -0.579964 6.420437 13.585450 40 1 0 1.148430 10.182060 12.446486 41 1 0 1.757945 9.222397 10.243125 42 1 0 5.251689 8.282838 4.804689 43 1 0 5.584095 6.553616 5.049828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218308 0.000000 3 F 5.969763 5.276441 0.000000 4 O 2.844256 4.942962 4.201195 0.000000 5 H 3.741257 5.170704 4.307259 0.981274 0.000000 6 N 7.589869 7.086899 4.046097 4.788927 4.064319 7 N 5.581876 6.126675 4.044483 2.738482 1.906445 8 N 5.633508 6.235530 2.971392 2.934370 2.477742 9 N 2.563391 5.677293 5.379116 4.199814 5.166355 10 N 9.356828 11.821689 12.321514 11.744672 12.724113 11 C 6.830278 6.646173 4.508556 3.997277 3.125304 12 C 6.898494 6.812657 2.994240 4.224445 3.717107 13 C 4.677976 6.148061 2.759696 2.414129 2.472396 14 C 3.359905 4.914224 2.964906 1.380213 1.915794 15 C 3.708638 3.696995 2.424992 2.484033 2.968252 16 C 3.604544 2.336849 3.596014 2.817369 3.214979 17 C 4.710554 1.342356 3.981874 4.140296 4.435283 18 C 5.629564 2.405208 3.562448 5.053947 5.379197 19 C 5.814363 3.568561 2.343610 4.846178 5.136105 20 C 5.124508 4.060888 1.355047 3.793311 4.079006 21 C 2.870548 4.867079 3.273028 2.402177 3.219501 22 C 1.744328 5.042311 4.700607 2.906753 3.875366 23 C 1.715912 6.063437 7.091482 4.511565 5.438199 24 C 2.544903 6.217074 6.698506 4.942608 5.918346 25 C 3.991265 7.245495 7.752234 6.396091 7.374557 26 C 4.710634 8.116004 9.087008 7.369071 8.333692 27 C 6.084305 9.204581 10.130046 8.698925 9.670232 28 C 6.771847 9.514558 10.021821 9.166198 10.145847 29 C 6.299675 8.790303 8.834038 8.411504 9.381955 30 C 4.983756 7.644092 7.621990 7.028213 7.998076 31 C 8.202167 10.775440 11.278865 10.592570 11.572156 32 H 7.343927 6.962241 5.486163 4.580630 3.628358 33 H 7.404253 7.239279 2.698351 4.914019 4.560562 34 H 3.022835 2.588267 4.469083 2.447071 2.850888 35 H 6.247356 2.680200 4.492995 6.022490 6.399673 36 H 3.736433 5.609314 3.085288 3.329326 4.065479 37 H 2.446411 6.671227 8.125255 5.281363 6.152033 38 H 4.437069 8.114409 9.422849 7.231056 8.163052 39 H 6.782661 9.960907 11.144153 9.495265 10.453881 40 H 7.123322 9.272207 8.975397 9.023984 9.976785 41 H 4.913297 7.227482 6.696781 6.570989 7.513779 42 H 5.279105 6.486499 2.222170 3.351135 3.507650 43 H 4.676423 6.979387 3.801267 2.606226 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633960 6.149264 0.000000 10 N 15.709624 14.235667 13.658448 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319145 2.198325 1.341363 7.206265 14.606271 13 C 3.609320 2.432028 1.453021 4.882701 12.303756 14 C 4.483346 2.898640 2.443801 3.775276 11.366478 15 C 4.980080 3.824380 3.323741 3.617473 10.991867 16 C 5.603727 4.330733 4.245944 4.051083 11.169197 17 C 6.216207 5.305015 5.188447 4.849315 11.420462 18 C 6.505461 5.979315 5.563677 5.113705 11.275455 19 C 5.742633 5.452290 4.777920 5.061774 11.472137 20 C 4.829479 4.354598 3.568261 4.541843 11.492235 21 C 5.804797 4.367165 3.777134 2.407460 9.941463 22 C 7.095820 5.406796 5.046638 1.298538 8.870039 23 C 9.184217 7.243488 7.166783 2.301763 7.770744 24 C 9.314499 7.569952 7.249918 1.377109 6.862206 25 C 10.647264 8.982168 8.575224 2.457228 5.387854 26 C 11.821390 10.040875 9.745071 3.741905 4.827104 27 C 13.057290 11.340516 10.975686 4.876792 3.506118 28 C 13.242119 11.693243 11.177440 5.071496 2.591436 29 C 12.212571 10.805523 10.180389 4.217097 3.508167 30 C 10.884719 9.434441 8.843241 2.833002 4.829711 31 C 14.602451 13.098031 12.545057 6.472079 1.157071 32 H 2.148587 2.100119 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130427 7.348446 14.522011 34 H 5.889413 4.294800 4.493372 4.148712 11.268060 35 H 7.551667 7.062988 6.644059 5.529824 11.009408 36 H 6.067871 4.913156 4.058845 2.554942 9.686192 37 H 10.035478 8.012592 8.053844 3.344276 7.738805 38 H 11.857958 9.953875 9.800538 4.101633 5.628009 39 H 13.965016 12.177802 11.881995 5.842637 3.485583 40 H 12.535094 11.281353 10.550621 4.846351 3.489158 41 H 10.109794 8.807356 8.109421 2.451207 5.648231 42 H 3.933031 3.307922 2.066826 4.950821 12.109465 43 H 4.152503 2.770319 2.082225 5.049812 12.329902 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610200 1.516141 0.000000 15 C 4.748502 4.147526 2.688462 1.558144 0.000000 16 C 5.153485 5.059487 3.900183 2.590439 1.483726 17 C 5.908328 5.761685 4.991184 3.821418 2.455346 18 C 6.492119 5.911005 5.304215 4.363909 2.818570 19 C 5.941261 4.987343 4.491116 3.864084 2.422901 20 C 4.984037 3.929958 3.168299 2.666627 1.473652 21 C 5.514692 4.809111 2.595999 1.471401 1.576114 22 C 6.628898 6.181085 3.869324 2.619495 2.689107 23 C 8.498934 8.396918 6.063806 4.791497 4.901589 24 C 8.812061 8.385777 6.017394 4.834619 4.750672 25 C 10.215645 9.658085 7.288910 6.184711 5.986753 26 C 11.294785 10.882616 8.483285 7.339634 7.202432 27 C 12.588226 12.072725 9.678466 8.584248 8.376425 28 C 12.910125 12.179152 9.842115 8.843017 8.525811 29 C 11.985289 11.104995 8.839439 7.917169 7.532860 30 C 10.620928 9.802403 7.515874 6.549919 6.205132 31 C 14.307710 13.514885 11.197298 10.235467 9.882700 32 H 1.080469 3.133793 4.463158 4.899208 5.536041 33 H 3.147856 1.079836 2.883740 4.047593 4.417646 34 H 5.199850 5.465489 4.172770 2.767813 2.221938 35 H 7.560452 6.962919 6.334098 5.356710 3.801080 36 H 5.993248 4.922233 2.756510 2.181301 2.207952 37 H 9.261958 9.314102 7.004432 5.732028 5.879289 38 H 11.216935 11.001129 8.601450 7.405145 7.374345 39 H 13.435906 13.013461 10.601826 9.482851 9.313179 40 H 12.418659 11.381281 9.209809 8.389555 7.931446 41 H 9.949245 8.987071 6.786362 5.912689 5.499366 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412778 1.451236 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734286 4.059663 3.632838 2.647740 22 C 3.128125 4.172700 4.686527 4.607340 3.886697 23 C 4.790083 5.656427 6.386688 6.666188 6.162327 24 C 4.884373 5.635040 6.061664 6.220489 5.790632 25 C 6.137236 6.716053 6.954560 7.133721 6.849813 26 C 7.198887 7.755533 8.104089 8.401479 8.147729 27 C 8.404936 8.860956 9.076053 9.369877 9.205006 28 C 8.695320 9.062544 9.054544 9.247638 9.157048 29 C 7.845703 8.196760 8.046642 8.117325 8.028848 30 C 6.539410 6.989652 6.936556 6.983352 6.796702 31 C 10.057167 10.353692 10.262131 10.457787 10.434425 32 H 5.712752 6.406064 7.117418 6.712064 5.849989 33 H 5.494587 6.094577 5.990117 4.895007 3.895459 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302622 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386714 4.374290 3.697509 2.720653 37 H 5.621162 6.436065 7.254268 7.636079 7.173247 38 H 7.241248 7.862651 8.393988 8.766144 8.459458 39 H 9.260100 9.711660 9.997699 10.355014 10.196835 40 H 8.343314 8.613601 8.285650 8.266391 8.245407 41 H 5.996390 6.431556 6.234606 6.137974 5.939592 42 H 4.294289 5.224992 5.239458 4.222168 2.925573 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398127 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046749 9.484216 10.919360 33 H 5.014048 6.459859 8.786280 8.610981 9.787374 34 H 2.967347 3.102836 4.351227 4.743610 6.085942 35 H 4.877091 5.313047 6.774155 6.362231 7.073221 36 H 1.084869 2.121854 4.471040 3.898651 4.925916 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853525 2.729307 2.737259 2.159375 39 H 8.227114 6.870859 5.071103 4.652075 3.402575 40 H 6.925265 6.141063 5.894620 4.628627 3.402082 41 H 4.447609 3.718432 4.033939 2.669432 2.141462 42 H 2.762740 4.151784 6.481434 6.206891 7.345994 43 H 3.050944 4.061716 6.028474 6.063858 7.327106 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255538 13.655724 12.788384 11.412776 33 H 11.072762 12.192601 12.176359 11.025961 9.778854 34 H 7.005855 8.283820 8.744276 8.033639 6.708554 35 H 8.162860 9.021127 8.927865 7.947555 6.963047 36 H 6.255244 7.311945 7.287589 6.188071 4.900783 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146312 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728027 9.736722 8.631428 7.368777 43 H 8.446359 9.647103 9.872842 8.940192 7.632241 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463375 4.162532 0.000000 34 H 10.136894 5.622681 6.053746 0.000000 35 H 10.050479 8.158390 6.985654 4.186687 0.000000 36 H 8.601257 6.922396 4.898863 3.975933 5.120993 37 H 6.633199 9.729436 9.759411 5.055988 7.586238 38 H 4.580809 11.775667 11.292006 6.888572 8.508553 39 H 2.671459 14.060664 13.174309 9.059531 9.920900 40 H 2.672927 13.270476 11.201629 8.650085 8.128397 41 H 4.597317 10.792741 8.889344 6.311460 6.307746 42 H 11.037750 5.196471 2.577769 4.780640 6.213938 43 H 11.225300 4.789995 3.559139 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315925 4.701400 2.453659 0.000000 40 H 6.497786 6.335632 4.948827 4.293529 0.000000 41 H 4.081652 4.784156 4.286892 4.948529 2.479366 42 H 2.505699 7.486135 8.872171 10.704134 8.879236 43 H 3.184680 6.905696 8.509039 10.529493 9.356884 41 42 43 41 H 0.000000 42 H 6.531892 0.000000 43 H 6.980842 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424854861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000005 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2850 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000744 0.000000116 -0.000000112 2 9 0.000000014 0.000000996 -0.000000274 3 9 0.000000657 -0.000000249 0.000000417 4 8 -0.000000306 -0.000000064 -0.000000695 5 1 -0.000000543 -0.000000076 0.000000541 6 7 0.000000272 -0.000000339 -0.000000262 7 7 0.000000029 -0.000000205 -0.000000036 8 7 0.000000259 -0.000000433 -0.000000027 9 7 -0.000000116 -0.000000107 -0.000000027 10 7 0.000000242 -0.000000199 -0.000000606 11 6 -0.000000289 -0.000000753 0.000000168 12 6 0.000000202 -0.000000513 0.000000820 13 6 0.000000067 -0.000000446 0.000000134 14 6 0.000000004 -0.000000640 0.000000028 15 6 0.000000339 0.000000349 0.000000268 16 6 -0.000000040 0.000000611 -0.000000071 17 6 0.000000730 0.000000983 0.000000059 18 6 0.000000752 0.000000566 0.000000127 19 6 0.000000901 0.000000607 -0.000000012 20 6 0.000000747 -0.000000064 0.000000082 21 6 0.000000022 -0.000000304 -0.000000116 22 6 -0.000000168 0.000000061 -0.000000085 23 6 -0.000000580 0.000000284 -0.000000232 24 6 -0.000000491 -0.000000019 -0.000000117 25 6 -0.000000307 0.000000173 -0.000000023 26 6 -0.000000483 0.000000164 -0.000000430 27 6 -0.000000559 0.000000077 -0.000000066 28 6 -0.000000101 -0.000000033 -0.000000081 29 6 0.000000220 0.000000242 0.000000022 30 6 -0.000000005 -0.000000353 -0.000000084 31 6 -0.000000452 0.000000389 0.000000673 32 1 -0.000000184 -0.000000159 -0.000000103 33 1 0.000000585 -0.000000672 0.000000357 34 1 -0.000000155 0.000000491 -0.000000182 35 1 0.000000977 0.000000975 0.000000037 36 1 0.000000314 -0.000000378 0.000000144 37 1 -0.000000953 0.000000198 -0.000000331 38 1 -0.000000886 0.000000236 -0.000000262 39 1 -0.000000724 0.000000248 -0.000000245 40 1 0.000000393 -0.000000151 0.000000141 41 1 0.000000265 -0.000000096 0.000000094 42 1 0.000000266 -0.000000698 0.000000263 43 1 -0.000000168 -0.000000815 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000109 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= 2.27D-12 DEPred=-8.22D-12 R=-2.76D-01 Trust test=-2.76D-01 RLast= 6.62D-05 DXMaxT set to 6.27D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00045 0.00174 0.00325 0.00849 0.01114 Eigenvalues --- 0.01272 0.01474 0.01557 0.01636 0.01804 Eigenvalues --- 0.01880 0.01898 0.01970 0.02066 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02209 Eigenvalues --- 0.02223 0.02232 0.02241 0.02245 0.02375 Eigenvalues --- 0.02447 0.02493 0.02541 0.02560 0.02612 Eigenvalues --- 0.02934 0.03819 0.04432 0.05227 0.05651 Eigenvalues --- 0.05794 0.05902 0.06458 0.06718 0.07464 Eigenvalues --- 0.08234 0.08374 0.09304 0.10466 0.12647 Eigenvalues --- 0.13177 0.14795 0.15797 0.15895 0.15996 Eigenvalues --- 0.15999 0.16003 0.16009 0.16032 0.16041 Eigenvalues --- 0.16498 0.17789 0.18177 0.19607 0.21102 Eigenvalues --- 0.22062 0.22418 0.22754 0.22992 0.23743 Eigenvalues --- 0.23964 0.24114 0.24388 0.24524 0.24988 Eigenvalues --- 0.25017 0.25505 0.25893 0.26786 0.27793 Eigenvalues --- 0.29057 0.30144 0.30812 0.32087 0.32917 Eigenvalues --- 0.33381 0.34125 0.34378 0.34922 0.34993 Eigenvalues --- 0.35302 0.35348 0.35381 0.35436 0.35461 Eigenvalues --- 0.35476 0.35633 0.35663 0.35820 0.35871 Eigenvalues --- 0.35970 0.36239 0.36525 0.40508 0.42234 Eigenvalues --- 0.42727 0.43028 0.45319 0.46058 0.46163 Eigenvalues --- 0.46865 0.47637 0.48671 0.48855 0.49566 Eigenvalues --- 0.51057 0.51184 0.51676 0.52619 0.53626 Eigenvalues --- 0.54749 0.56200 0.57991 0.58743 0.61377 Eigenvalues --- 0.64845 0.67893 1.32234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.72158617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76126 0.23874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60823 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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D55 -2.46765 -0.00000 -0.00000 -0.00001 -0.00001 -2.46766 D56 0.51697 -0.00000 -0.00000 -0.00001 -0.00001 0.51696 D57 1.25109 -0.00000 -0.00000 -0.00002 -0.00002 1.25106 D58 -2.04748 -0.00000 -0.00000 -0.00002 -0.00002 -2.04750 D59 -0.19821 0.00000 -0.00000 -0.00001 -0.00001 -0.19822 D60 -2.55589 0.00000 -0.00000 -0.00001 -0.00001 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03764 D63 3.13712 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73278 0.00000 0.00000 0.00001 0.00001 2.73280 D74 -0.24571 0.00000 0.00000 0.00001 0.00001 -0.24571 D75 -0.12203 -0.00000 -0.00000 0.00001 0.00001 -0.12202 D76 2.99479 -0.00000 0.00000 0.00001 0.00001 2.99479 D77 1.21132 0.00000 0.00000 0.00001 0.00001 1.21133 D78 -1.95505 0.00000 0.00000 0.00001 0.00001 -1.95504 D79 -2.71494 -0.00000 -0.00000 0.00001 0.00001 -2.71494 D80 0.40187 0.00000 -0.00000 0.00001 0.00001 0.40188 D81 0.00800 -0.00000 -0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13827 -0.00000 -0.00000 0.00000 0.00000 -3.13827 D84 0.00147 0.00000 -0.00000 0.00000 0.00000 0.00147 D85 -3.10035 0.00000 0.00000 0.00001 0.00001 -3.10034 D86 0.04137 0.00000 0.00000 0.00001 0.00001 0.04138 D87 0.04317 -0.00000 -0.00000 0.00001 0.00001 0.04318 D88 -3.09830 -0.00000 0.00000 0.00001 0.00001 -3.09828 D89 -3.13969 -0.00000 -0.00000 0.00000 0.00000 -3.13969 D90 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D91 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D92 -3.13700 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D93 3.14023 0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D103 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 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=-2.432690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674411 5.298335 7.287581 2 9 0 -1.138046 7.910580 3.752447 3 9 0 3.818700 9.714064 3.890321 4 8 0 3.131789 5.688422 4.876426 5 1 0 3.392938 5.428574 3.966933 6 7 0 5.361983 7.361408 0.982705 7 7 0 4.546666 5.968686 2.548580 8 7 0 5.013006 7.103283 3.124370 9 7 0 2.002965 7.549959 8.467927 10 7 0 -0.396929 9.351699 15.462543 11 6 0 4.776055 6.175410 1.265690 12 6 0 5.488591 7.918880 2.171545 13 6 0 4.923095 7.276431 4.564233 14 6 0 3.513663 7.003141 5.051570 15 6 0 2.371908 8.053207 4.904683 16 6 0 1.031612 7.535116 4.535052 17 6 0 0.075983 8.370236 4.094162 18 6 0 0.272284 9.802961 4.216005 19 6 0 1.549435 10.217249 4.189898 20 6 0 2.586975 9.407348 4.364592 21 6 0 3.010209 7.632043 6.282844 22 6 0 2.259038 6.940580 7.350212 23 6 0 1.041813 5.497516 8.870142 24 6 0 1.310586 6.747816 9.347475 25 6 0 0.937084 7.290387 10.666674 26 6 0 0.276709 6.508466 11.620256 27 6 0 -0.068639 7.033706 12.852563 28 6 0 0.244931 8.362047 13.155132 29 6 0 0.905575 9.152200 12.211249 30 6 0 1.246223 8.617250 10.980720 31 6 0 -0.110359 8.910288 14.432084 32 1 0 4.511048 5.444702 0.515190 33 1 0 5.902918 8.892679 2.386240 34 1 0 0.828072 6.477932 4.636202 35 1 0 -0.575456 10.420220 4.506546 36 1 0 3.610377 8.438047 6.691619 37 1 0 0.516734 4.688296 9.354598 38 1 0 0.028889 5.475505 11.404430 39 1 0 -0.579942 6.420426 13.585460 40 1 0 1.148395 10.182069 12.446473 41 1 0 1.757916 9.222405 10.243115 42 1 0 5.251699 8.282827 4.804690 43 1 0 5.584096 6.553602 5.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969758 5.276447 0.000000 4 O 2.844254 4.942955 4.201196 0.000000 5 H 3.741256 5.170704 4.307270 0.981273 0.000000 6 N 7.589856 7.086850 4.046103 4.788916 4.064309 7 N 5.581877 6.126680 4.044510 2.738484 1.906446 8 N 5.633504 6.235515 2.971401 2.934367 2.477737 9 N 2.563391 5.677301 5.379100 4.199814 5.166356 10 N 9.356828 11.821694 12.321493 11.744672 12.724113 11 C 6.830272 6.646154 4.508579 3.997272 3.125299 12 C 6.898481 6.812609 2.994230 4.224434 3.717096 13 C 4.677973 6.148055 2.759693 2.414128 2.472392 14 C 3.359904 4.914221 2.964904 1.380213 1.915795 15 C 3.708642 3.696995 2.424991 2.484034 2.968262 16 C 3.604552 2.336849 3.596019 2.817367 3.214987 17 C 4.710570 1.342356 3.981879 4.140291 4.435285 18 C 5.629582 2.405208 3.562449 5.053945 5.379200 19 C 5.814377 3.568563 2.343610 4.846178 5.136111 20 C 5.124512 4.060889 1.355048 3.793311 4.079014 21 C 2.870547 4.867084 3.273017 2.402177 3.219503 22 C 1.744328 5.042321 4.700596 2.906752 3.875367 23 C 1.715912 6.063454 7.091474 4.511564 5.438198 24 C 2.544903 6.217086 6.698493 4.942608 5.918346 25 C 3.991265 7.245505 7.752218 6.396091 7.374557 26 C 4.710633 8.116026 9.086994 7.369070 8.333691 27 C 6.084305 9.204599 10.130030 8.698924 9.670232 28 C 6.771847 9.514565 10.021802 9.166198 10.145847 29 C 6.299675 8.790298 8.834016 8.411505 9.381957 30 C 4.983756 7.644087 7.621969 7.028214 7.998078 31 C 8.202167 10.775445 11.278845 10.592570 11.572157 32 H 7.343923 6.962230 5.486193 4.580626 3.628355 33 H 7.404236 7.239214 2.698314 4.914005 4.560549 34 H 3.022838 2.588266 4.469088 2.447069 2.850897 35 H 6.247381 2.680199 4.492994 6.022490 6.399677 36 H 3.736432 5.609320 3.085270 3.329325 4.065479 37 H 2.446411 6.671245 8.125248 5.281362 6.152031 38 H 4.437069 8.114443 9.422839 7.231055 8.163050 39 H 6.782661 9.960933 11.144139 9.495265 10.453880 40 H 7.123322 9.272193 8.975372 9.023986 9.976787 41 H 4.913297 7.227466 6.696757 6.570990 7.513781 42 H 5.279103 6.486496 2.222160 3.351135 3.507647 43 H 4.676419 6.979381 3.801261 2.606226 2.690633 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206528 6.633966 6.149265 0.000000 10 N 15.709617 14.235673 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206255 14.606265 13 C 3.609320 2.432027 1.453021 4.882704 12.303762 14 C 4.483337 2.898647 2.443799 3.775276 11.366478 15 C 4.980065 3.824399 3.323743 3.617469 10.991859 16 C 5.603700 4.330748 4.245939 4.051080 11.169189 17 C 6.216165 5.305024 5.188435 4.849322 11.420464 18 C 6.505418 5.979325 5.563666 5.113718 11.275465 19 C 5.742599 5.452304 4.777914 5.061784 11.472142 20 C 4.829462 4.354617 3.568262 4.541841 11.492228 21 C 5.804788 4.367172 3.777134 2.407460 9.941463 22 C 7.095809 5.406801 5.046637 1.298538 8.870038 23 C 9.184206 7.243490 7.166781 2.301763 7.770744 24 C 9.314489 7.569957 7.249918 1.377109 6.862206 25 C 10.647255 8.982173 8.575225 2.457228 5.387854 26 C 11.821380 10.040877 9.745070 3.741904 4.827104 27 C 13.057281 11.340520 10.975686 4.876792 3.506118 28 C 13.242111 11.693249 11.177442 5.071496 2.591436 29 C 12.212564 10.805531 10.180394 4.217097 3.508166 30 C 10.884711 9.434448 8.843245 2.833002 4.829711 31 C 14.602444 13.098038 12.545060 6.472079 1.157071 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348431 14.522000 34 H 5.889391 4.294816 4.493370 4.148702 11.268045 35 H 7.551621 7.062997 6.644049 5.529845 11.009427 36 H 6.067864 4.913161 4.058845 2.554945 9.686195 37 H 10.035465 8.012593 8.053841 3.344276 7.738805 38 H 11.857946 9.953875 9.800534 4.101632 5.628009 39 H 13.965005 12.177804 11.881993 5.842637 3.485584 40 H 12.535088 11.281362 10.550627 4.846352 3.489158 41 H 10.109788 8.807366 8.109428 2.451208 5.648230 42 H 3.933033 3.307923 2.066827 4.950825 12.109473 43 H 4.152509 2.770307 2.082224 5.049818 12.329914 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075740 3.610189 1.516141 0.000000 15 C 4.748506 4.147505 2.688465 1.558147 0.000000 16 C 5.153482 5.059456 3.900181 2.590438 1.483725 17 C 5.908315 5.761641 4.991180 3.821417 2.455346 18 C 6.492106 5.910960 5.304212 4.363910 2.818571 19 C 5.941257 4.987305 4.491116 3.864087 2.422903 20 C 4.984044 3.929933 3.168300 2.666628 1.473652 21 C 5.514692 4.809099 2.596000 1.471400 1.576113 22 C 6.628896 6.181074 3.869325 2.619494 2.689106 23 C 8.498929 8.396907 6.063806 4.791497 4.901589 24 C 8.812059 8.385767 6.017397 4.834619 4.750669 25 C 10.215643 9.658076 7.288913 6.184712 5.986748 26 C 11.294781 10.882607 8.483286 7.339633 7.202431 27 C 12.588223 12.072717 9.678468 8.584248 8.376422 28 C 12.910124 12.179145 9.842120 8.843017 8.525804 29 C 11.985289 11.104989 8.839448 7.917170 7.532850 30 C 10.620928 9.802397 7.515882 6.549920 6.205122 31 C 14.307709 13.514879 11.197305 10.235467 9.882693 32 H 1.080469 3.133793 4.463157 4.899210 5.536052 33 H 3.147857 1.079836 2.883741 4.047576 4.417612 34 H 5.199850 5.465465 4.172769 2.767811 2.221938 35 H 7.560438 6.962873 6.334099 5.356714 3.801081 36 H 5.993249 4.922224 2.756511 2.181300 2.207950 37 H 9.261952 9.314091 7.004431 5.732027 5.879289 38 H 11.216929 11.001118 8.601447 7.405144 7.374348 39 H 13.435903 13.013452 10.601825 9.482850 9.313178 40 H 12.418661 11.381277 9.209821 8.389557 7.931433 41 H 9.949246 8.987066 6.786374 5.912692 5.499352 42 H 4.146319 2.668713 1.085649 2.172399 2.890660 43 H 3.887880 3.187096 1.093252 2.118674 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753382 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327760 0.000000 21 C 2.641783 3.734292 4.059673 3.632847 2.647740 22 C 3.128127 4.172710 4.686542 4.607351 3.886697 23 C 4.790087 5.656441 6.386707 6.666202 6.162329 24 C 4.884372 5.635050 6.061681 6.220500 5.790631 25 C 6.137232 6.716061 6.954575 7.133732 6.849810 26 C 7.198890 7.755550 8.104113 8.401496 8.147730 27 C 8.404937 8.860971 9.076075 9.369892 9.205005 28 C 8.695313 9.062549 9.054556 9.247645 9.157042 29 C 7.845690 8.196755 8.046643 8.117325 8.028837 30 C 6.539397 6.989647 6.936558 6.983352 6.796692 31 C 10.057159 10.353695 10.262142 10.457794 10.434418 32 H 5.712757 6.406059 7.117414 6.712067 5.850002 33 H 5.494541 6.094515 5.990050 4.894945 3.895413 34 H 1.081341 2.107192 3.397247 3.834325 3.427681 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480818 4.386721 4.374302 3.697520 2.720652 37 H 5.621167 6.436080 7.254288 7.636094 7.173250 38 H 7.241258 7.862678 8.394020 8.766167 8.459463 39 H 9.260105 9.711680 9.997726 10.355033 10.196837 40 H 8.343296 8.613588 8.285644 8.266384 8.245392 41 H 5.996370 6.431541 6.234598 6.137966 5.939577 42 H 4.294288 5.224990 5.239459 4.222170 2.925574 43 H 4.685452 5.878159 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953612 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398127 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348449 7.350287 9.046745 9.484215 10.919359 33 H 5.014029 6.459842 8.786265 8.610966 9.787360 34 H 2.967343 3.102831 4.351224 4.743601 6.085931 35 H 4.877105 5.313068 6.774182 6.362256 7.073246 36 H 1.084869 2.121854 4.471041 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071103 4.652075 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447610 3.718432 4.033938 2.669432 2.141462 42 H 2.762741 4.151786 6.481435 6.206894 7.345999 43 H 3.050946 4.061718 6.028474 6.063863 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655724 12.788385 11.412777 33 H 11.072748 12.192587 12.176347 11.025951 9.778842 34 H 7.005851 8.283813 8.744262 8.033620 6.708535 35 H 8.162896 9.021160 8.927886 7.947564 6.963056 36 H 6.255245 7.311947 7.287593 6.188076 4.900788 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728030 9.736729 8.631438 7.368787 43 H 8.446360 9.647107 9.872852 8.940208 7.632256 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463364 4.162533 0.000000 34 H 10.136879 5.622688 6.053709 0.000000 35 H 10.050498 8.158384 6.985586 4.186686 0.000000 36 H 8.601261 6.922398 4.898849 3.975929 5.121011 37 H 6.633199 9.729431 9.759396 5.055986 7.586267 38 H 4.580810 11.775663 11.291990 6.888575 8.508598 39 H 2.671459 14.060661 13.174295 9.059527 9.920940 40 H 2.672927 13.270478 11.201620 8.650062 8.128395 41 H 4.597318 10.792743 8.889333 6.311436 6.307742 42 H 11.037758 5.196473 2.577771 4.780639 6.213942 43 H 11.225312 4.789988 3.559156 4.774576 7.292870 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497793 6.335631 4.948827 4.293529 0.000000 41 H 4.081661 4.784155 4.286893 4.948529 2.479366 42 H 2.505700 7.486135 8.872169 10.704135 8.879250 43 H 3.184681 6.905694 8.509034 10.529493 9.356904 41 42 43 41 H 0.000000 42 H 6.531906 0.000000 43 H 6.980863 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426473608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000011 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2255 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000715 0.000000118 -0.000000173 2 9 0.000000140 0.000001103 -0.000000201 3 9 0.000000745 -0.000000222 0.000000185 4 8 -0.000000323 0.000000013 -0.000000364 5 1 -0.000000481 -0.000000047 0.000000252 6 7 0.000000422 -0.000000439 0.000000014 7 7 -0.000000348 -0.000000284 -0.000000071 8 7 0.000000151 -0.000000466 0.000000023 9 7 -0.000000115 -0.000000083 -0.000000054 10 7 0.000000062 -0.000000030 -0.000000252 11 6 -0.000000159 -0.000000476 0.000000132 12 6 0.000000430 -0.000000535 0.000000414 13 6 0.000000032 -0.000000494 0.000000247 14 6 -0.000000227 -0.000000561 0.000000091 15 6 0.000000479 0.000000127 0.000000012 16 6 -0.000000071 0.000000602 -0.000000136 17 6 0.000000656 0.000000776 0.000000047 18 6 0.000000750 0.000000738 0.000000060 19 6 0.000000712 0.000000591 0.000000126 20 6 0.000000751 -0.000000140 0.000000274 21 6 0.000000072 -0.000000213 0.000000050 22 6 -0.000000192 0.000000002 -0.000000080 23 6 -0.000000643 0.000000193 -0.000000258 24 6 -0.000000404 0.000000037 -0.000000097 25 6 -0.000000307 0.000000124 -0.000000055 26 6 -0.000000552 0.000000159 -0.000000282 27 6 -0.000000536 0.000000203 -0.000000099 28 6 -0.000000149 0.000000017 -0.000000074 29 6 0.000000149 0.000000054 0.000000088 30 6 0.000000020 -0.000000169 0.000000001 31 6 -0.000000165 0.000000143 0.000000185 32 1 -0.000000219 -0.000000145 -0.000000049 33 1 0.000000645 -0.000000723 0.000000348 34 1 -0.000000132 0.000000534 -0.000000213 35 1 0.000000981 0.000000930 0.000000060 36 1 0.000000288 -0.000000401 0.000000171 37 1 -0.000000958 0.000000234 -0.000000321 38 1 -0.000000881 0.000000243 -0.000000280 39 1 -0.000000723 0.000000259 -0.000000266 40 1 0.000000399 -0.000000163 0.000000133 41 1 0.000000269 -0.000000122 0.000000098 42 1 0.000000298 -0.000000692 0.000000247 43 1 -0.000000155 -0.000000796 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000388 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 0.000000058 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 29 DE= 1.00D-11 DEPred=-2.43D-11 R=-4.11D-01 Trust test=-4.11D-01 RLast= 1.04D-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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00249 0.00349 0.00839 0.01108 Eigenvalues --- 0.01304 0.01472 0.01555 0.01648 0.01804 Eigenvalues --- 0.01878 0.01898 0.01968 0.02059 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02219 0.02234 0.02239 0.02247 0.02383 Eigenvalues --- 0.02441 0.02484 0.02538 0.02557 0.02611 Eigenvalues --- 0.02920 0.03818 0.04425 0.05185 0.05669 Eigenvalues --- 0.05817 0.05908 0.06435 0.06726 0.07460 Eigenvalues --- 0.08025 0.08384 0.09294 0.10302 0.12405 Eigenvalues --- 0.13077 0.14017 0.15797 0.15892 0.15998 Eigenvalues --- 0.15999 0.16003 0.16009 0.16032 0.16042 Eigenvalues --- 0.16468 0.17753 0.18318 0.19362 0.21075 Eigenvalues --- 0.22060 0.22477 0.22689 0.22978 0.23703 Eigenvalues --- 0.23887 0.24095 0.24374 0.24503 0.24990 Eigenvalues --- 0.25034 0.25459 0.25866 0.26771 0.27690 Eigenvalues --- 0.28984 0.30182 0.30791 0.31975 0.32810 Eigenvalues --- 0.33343 0.33741 0.34377 0.34938 0.35019 Eigenvalues --- 0.35295 0.35335 0.35361 0.35435 0.35459 Eigenvalues --- 0.35475 0.35626 0.35646 0.35805 0.35862 Eigenvalues --- 0.35970 0.36237 0.36361 0.40483 0.42118 Eigenvalues --- 0.42499 0.42742 0.44260 0.46051 0.46152 Eigenvalues --- 0.46865 0.47621 0.48519 0.48813 0.49322 Eigenvalues --- 0.50943 0.51139 0.51678 0.52513 0.53555 Eigenvalues --- 0.54707 0.56125 0.57818 0.58772 0.60779 Eigenvalues --- 0.64854 0.66569 1.32259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.54477893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.01248492D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 0.00000 0.00000 0.00000 2.04835 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A26 2.03767 -0.00000 0.00000 0.00000 0.00000 2.03767 A27 2.14942 0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A31 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 -0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A34 2.11062 -0.00000 0.00000 0.00000 0.00000 2.11062 A35 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 -0.00000 -0.00000 2.01703 A38 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A39 2.17864 -0.00000 0.00000 0.00000 0.00000 2.17864 A40 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A42 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A43 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A44 2.18784 -0.00000 0.00000 -0.00000 -0.00000 2.18784 A45 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 A46 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A47 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93570 0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 -0.00000 0.00000 -0.00000 -0.00000 1.98956 A50 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A53 2.10160 -0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 0.00000 0.00000 0.00000 0.00000 2.24654 A55 1.99235 -0.00000 0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A60 2.07344 0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 -0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 -0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 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0.00003 1.17155 D23 2.23415 0.00000 0.00000 0.00003 0.00003 2.23418 D24 0.08247 0.00000 0.00000 0.00003 0.00003 0.08250 D25 -1.98997 0.00000 0.00000 0.00003 0.00003 -1.98993 D26 -0.00917 0.00000 0.00000 -0.00000 -0.00000 -0.00917 D27 -3.12878 0.00000 0.00000 -0.00000 -0.00000 -3.12878 D28 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D29 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D30 1.14014 0.00000 0.00000 0.00000 0.00000 1.14014 D31 -1.37352 -0.00000 0.00000 0.00000 0.00000 -1.37352 D32 -2.68108 -0.00000 0.00000 0.00000 0.00000 -2.68108 D33 -3.03255 0.00000 0.00000 0.00000 0.00000 -3.03255 D34 0.73698 0.00000 0.00000 -0.00000 -0.00000 0.73698 D35 -0.57059 0.00000 0.00000 0.00000 0.00000 -0.57059 D36 -0.93417 0.00000 0.00000 0.00000 0.00000 -0.93417 D37 2.83537 0.00000 0.00000 -0.00000 -0.00000 2.83536 D38 1.52780 0.00000 0.00000 -0.00000 -0.00000 1.52780 D39 -0.04784 0.00000 0.00000 0.00000 0.00000 -0.04784 D40 -2.56730 0.00000 0.00000 -0.00000 -0.00000 -2.56730 D41 2.45171 0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 0.00000 0.00000 -0.00000 -0.00000 -2.35269 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87674 -0.00000 0.00000 -0.00001 -0.00001 -2.87675 D48 0.27801 -0.00000 0.00000 -0.00001 -0.00001 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00001 -0.00001 -0.28584 D50 2.86892 -0.00000 0.00000 -0.00001 -0.00001 2.86891 D51 2.28572 -0.00000 0.00000 -0.00001 -0.00001 2.28571 D52 -0.84271 -0.00000 0.00000 -0.00001 -0.00001 -0.84272 D53 0.08180 0.00000 0.00000 0.00002 0.00002 0.08182 D54 3.06643 -0.00000 0.00000 0.00001 0.00001 3.06644 D55 -2.46766 0.00000 0.00000 0.00001 0.00001 -2.46765 D56 0.51696 0.00000 0.00000 0.00001 0.00001 0.51697 D57 1.25106 0.00000 0.00000 0.00002 0.00002 1.25108 D58 -2.04750 0.00000 0.00000 0.00001 0.00001 -2.04749 D59 -0.19822 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03764 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73280 -0.00000 0.00000 -0.00001 -0.00001 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00001 -0.00001 -0.24571 D75 -0.12202 0.00000 0.00000 -0.00000 -0.00000 -0.12202 D76 2.99479 0.00000 0.00000 -0.00000 -0.00000 2.99479 D77 1.21133 -0.00000 0.00000 -0.00000 -0.00000 1.21133 D78 -1.95504 -0.00000 0.00000 -0.00000 -0.00000 -1.95504 D79 -2.71494 0.00000 0.00000 -0.00000 -0.00000 -2.71494 D80 0.40188 0.00000 0.00000 -0.00000 -0.00000 0.40188 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 0.00000 0.00000 -3.13544 D83 -3.13827 -0.00000 0.00000 -0.00001 -0.00001 -3.13828 D84 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D85 -3.10034 -0.00000 0.00000 -0.00004 -0.00004 -3.10038 D86 0.04138 -0.00000 0.00000 -0.00004 -0.00004 0.04134 D87 0.04318 -0.00000 0.00000 -0.00004 -0.00004 0.04314 D88 -3.09828 -0.00000 0.00000 -0.00004 -0.00004 -3.09833 D89 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D90 0.00472 -0.00000 0.00000 -0.00001 -0.00001 0.00472 D91 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D93 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00247 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000027 0.000004 NO Predicted change in Energy=-1.432759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298334 7.287584 2 9 0 -1.138058 7.910552 3.752462 3 9 0 3.818675 9.714061 3.890293 4 8 0 3.131799 5.688421 4.876430 5 1 0 3.392941 5.428577 3.966934 6 7 0 5.362013 7.361410 0.982707 7 7 0 4.546652 5.968705 2.548574 8 7 0 5.013008 7.103293 3.124369 9 7 0 2.002963 7.549962 8.467924 10 7 0 -0.396923 9.351702 15.462544 11 6 0 4.776058 6.175424 1.265687 12 6 0 5.488620 7.918879 2.171549 13 6 0 4.923094 7.276443 4.564232 14 6 0 3.513663 7.003143 5.051569 15 6 0 2.371903 8.053201 4.904678 16 6 0 1.031608 7.535101 4.535051 17 6 0 0.075970 8.370215 4.094171 18 6 0 0.272263 9.802942 4.216016 19 6 0 1.549411 10.217237 4.189900 20 6 0 2.586958 9.407342 4.364583 21 6 0 3.010205 7.632046 6.282841 22 6 0 2.259039 6.940582 7.350211 23 6 0 1.041822 5.497515 8.870145 24 6 0 1.310588 6.747817 9.347475 25 6 0 0.937085 7.290390 10.666673 26 6 0 0.276671 6.508483 11.620239 27 6 0 -0.068676 7.033723 12.852546 28 6 0 0.244935 8.362050 13.155132 29 6 0 0.905616 9.152190 12.211264 30 6 0 1.246263 8.617240 10.980735 31 6 0 -0.110353 8.910291 14.432085 32 1 0 4.511044 5.444720 0.515185 33 1 0 5.902964 8.892670 2.386248 34 1 0 0.828076 6.477914 4.636199 35 1 0 -0.575478 10.420195 4.506565 36 1 0 3.610368 8.438055 6.691614 37 1 0 0.516751 4.688291 9.354604 38 1 0 0.028815 5.475532 11.404399 39 1 0 -0.580010 6.420453 13.585431 40 1 0 1.148467 10.182048 12.446501 41 1 0 1.757985 9.222385 10.243142 42 1 0 5.251689 8.282843 4.804686 43 1 0 5.584099 6.553621 5.049823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218314 0.000000 3 F 5.969762 5.276442 0.000000 4 O 2.844255 4.942959 4.201195 0.000000 5 H 3.741256 5.170702 4.307261 0.981273 0.000000 6 N 7.589868 7.086891 4.046099 4.788927 4.064320 7 N 5.581875 6.126667 4.044484 2.738481 1.906444 8 N 5.633507 6.235525 2.971394 2.934369 2.477742 9 N 2.563391 5.677290 5.379112 4.199814 5.166355 10 N 9.356828 11.821684 12.321508 11.744672 12.724112 11 C 6.830277 6.646163 4.508558 3.997277 3.125304 12 C 6.898492 6.812651 2.994240 4.224444 3.717106 13 C 4.677974 6.148059 2.759695 2.414129 2.472395 14 C 3.359904 4.914223 2.964907 1.380213 1.915794 15 C 3.708640 3.696995 2.424992 2.484033 2.968254 16 C 3.604548 2.336849 3.596015 2.817368 3.214979 17 C 4.710560 1.342356 3.981875 4.140294 4.435281 18 C 5.629571 2.405208 3.562448 5.053947 5.379196 19 C 5.814368 3.568562 2.343610 4.846178 5.136105 20 C 5.124510 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867080 3.273026 2.402177 3.219501 22 C 1.744328 5.042312 4.700605 2.906752 3.875365 23 C 1.715912 6.063440 7.091481 4.511564 5.438198 24 C 2.544903 6.217073 6.698503 4.942608 5.918346 25 C 3.991265 7.245491 7.752230 6.396092 7.374556 26 C 4.710634 8.115983 9.087002 7.369072 8.333692 27 C 6.084305 9.204561 10.130039 8.698926 9.670233 28 C 6.771847 9.514554 10.021816 9.166198 10.145846 29 C 6.299675 8.790314 8.834035 8.411503 9.381954 30 C 4.983756 7.644104 7.621987 7.028212 7.998075 31 C 8.202167 10.775435 11.278860 10.592570 11.572156 32 H 7.343926 6.962230 5.486165 4.580629 3.628359 33 H 7.404251 7.239274 2.698351 4.914018 4.560562 34 H 3.022838 2.588267 4.469083 2.447070 2.850888 35 H 6.247365 2.680200 4.492994 6.022490 6.399672 36 H 3.736432 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281362 6.152031 38 H 4.437069 8.114374 9.422842 7.231059 8.163053 39 H 6.782661 9.960878 11.144146 9.495267 10.453882 40 H 7.123322 9.272228 8.975395 9.023983 9.976783 41 H 4.913297 7.227510 6.696781 6.570987 7.513777 42 H 5.279103 6.486497 2.222168 3.351135 3.507649 43 H 4.676421 6.979385 3.801266 2.606226 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633960 6.149265 0.000000 10 N 15.709624 14.235667 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206265 14.606271 13 C 3.609320 2.432029 1.453021 4.882703 12.303759 14 C 4.483346 2.898639 2.443801 3.775276 11.366478 15 C 4.980079 3.824380 3.323742 3.617470 10.991862 16 C 5.603724 4.330730 4.245942 4.051079 11.169192 17 C 6.216200 5.305009 5.188443 4.849313 11.420457 18 C 6.505453 5.979310 5.563673 5.113704 11.275452 19 C 5.742627 5.452286 4.777918 5.061774 11.472135 20 C 4.829477 4.354597 3.568261 4.541841 11.492231 21 C 5.804796 4.367164 3.777134 2.407460 9.941463 22 C 7.095819 5.406795 5.046638 1.298538 8.870039 23 C 9.184216 7.243487 7.166783 2.301763 7.770745 24 C 9.314498 7.569952 7.249919 1.377109 6.862207 25 C 10.647264 8.982168 8.575225 2.457228 5.387854 26 C 11.821391 10.040877 9.745075 3.741905 4.827104 27 C 13.057291 11.340518 10.975690 4.876792 3.506118 28 C 13.242118 11.693244 11.177441 5.071496 2.591436 29 C 12.212570 10.805522 10.180388 4.217096 3.508167 30 C 10.884717 9.434439 8.843239 2.833001 4.829711 31 C 14.602451 13.098032 12.545059 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522011 34 H 5.889410 4.294797 4.493371 4.148706 11.268053 35 H 7.551658 7.062982 6.644056 5.529825 11.009407 36 H 6.067870 4.913155 4.058845 2.554944 9.686194 37 H 10.035476 8.012590 8.053843 3.344276 7.738807 38 H 11.857959 9.953879 9.800545 4.101634 5.628009 39 H 13.965016 12.177806 11.882000 5.842638 3.485584 40 H 12.535092 11.281351 10.550618 4.846351 3.489158 41 H 10.109792 8.807353 8.109417 2.451206 5.648231 42 H 3.933031 3.307923 2.066826 4.950823 12.109468 43 H 4.152503 2.770319 2.082225 5.049816 12.329908 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610200 1.516141 0.000000 15 C 4.748501 4.147525 2.688463 1.558145 0.000000 16 C 5.153481 5.059484 3.900181 2.590438 1.483726 17 C 5.908321 5.761680 4.991182 3.821417 2.455346 18 C 6.492111 5.911000 5.304214 4.363909 2.818570 19 C 5.941256 4.987339 4.491117 3.864086 2.422902 20 C 4.984035 3.929957 3.168299 2.666628 1.473652 21 C 5.514691 4.809110 2.595999 1.471401 1.576114 22 C 6.628898 6.181084 3.869324 2.619494 2.689106 23 C 8.498933 8.396917 6.063806 4.791497 4.901589 24 C 8.812061 8.385777 6.017396 4.834619 4.750669 25 C 10.215645 9.658085 7.288912 6.184712 5.986749 26 C 11.294785 10.882618 8.483292 7.339635 7.202424 27 C 12.588226 12.072727 9.678472 8.584249 8.376417 28 C 12.910125 12.179152 9.842117 8.843017 8.525806 29 C 11.985288 11.104993 8.839437 7.917168 7.532860 30 C 10.620926 9.802401 7.515872 6.549918 6.205133 31 C 14.307709 13.514886 11.197302 10.235467 9.882696 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883739 4.047593 4.417646 34 H 5.199848 5.465487 4.172769 2.767811 2.221938 35 H 7.560444 6.962913 6.334098 5.356711 3.801080 36 H 5.993248 4.922232 2.756509 2.181300 2.207952 37 H 9.261957 9.314100 7.004430 5.732027 5.879289 38 H 11.216936 11.001133 8.601461 7.405148 7.374334 39 H 13.435907 13.013464 10.601835 9.482852 9.313169 40 H 12.418657 11.381278 9.209805 8.389553 7.931448 41 H 9.949243 8.987067 6.786355 5.912687 5.499371 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059666 3.632841 2.647740 22 C 3.128124 4.172701 4.686530 4.607343 3.886697 23 C 4.790083 5.656430 6.386693 6.666192 6.162328 24 C 4.884370 5.635038 6.061665 6.220490 5.790631 25 C 6.137231 6.716050 6.954559 7.133721 6.849811 26 C 7.198872 7.755516 8.104074 8.401468 8.147721 27 C 8.404923 8.860941 9.076039 9.369867 9.204998 28 C 8.695315 9.062540 9.054542 9.247636 9.157045 29 C 7.845706 8.196768 8.046653 8.117333 8.028849 30 C 6.539415 6.989662 6.936570 6.983362 6.796705 31 C 10.057161 10.353688 10.262129 10.457786 10.434421 32 H 5.712748 6.406055 7.117409 6.712057 5.849987 33 H 5.494584 6.094573 5.990112 4.895003 3.895458 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374295 3.697514 2.720654 37 H 5.621165 6.436071 7.254276 7.636085 7.173249 38 H 7.241226 7.862623 8.393962 8.766127 8.459446 39 H 9.260082 9.711637 9.997677 10.354999 10.196824 40 H 8.343322 8.613617 8.285671 8.266405 8.245412 41 H 5.996403 6.431579 6.234635 6.137995 5.939601 42 H 4.294287 5.224991 5.239458 4.222168 2.925573 43 H 4.685453 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215526 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398127 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350287 9.046748 9.484215 10.919359 33 H 5.014047 6.459858 8.786279 8.610981 9.787374 34 H 2.967345 3.102834 4.351226 4.743605 6.085936 35 H 4.877095 5.313052 6.774162 6.362234 7.073222 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931403 3.482236 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894620 4.628627 3.402082 41 H 4.447608 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206892 7.345996 43 H 3.050945 4.061717 6.028474 6.063862 7.327112 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454130 3.719960 32 H 11.932466 13.255537 13.655723 12.788382 11.412775 33 H 11.072765 12.192603 12.176359 11.025960 9.778852 34 H 7.005840 8.283806 8.744269 8.033640 6.708557 35 H 8.162844 9.021112 8.927864 7.947570 6.963065 36 H 6.255248 7.311949 7.287591 6.188070 4.900782 37 H 2.916134 4.251984 5.292863 5.313955 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622698 9.728034 9.736725 8.631426 7.368775 43 H 8.446372 9.647116 9.872848 8.940190 7.632238 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136887 5.622678 6.053744 0.000000 35 H 10.050478 8.158380 6.985649 4.186687 0.000000 36 H 8.601259 6.922395 4.898862 3.975932 5.120999 37 H 6.633201 9.729435 9.759410 5.055989 7.586249 38 H 4.580810 11.775666 11.292011 6.888550 8.508524 39 H 2.671459 14.060662 13.174313 9.059512 9.920875 40 H 2.672927 13.270475 11.201626 8.650091 8.128425 41 H 4.597318 10.792740 8.889339 6.311470 6.307782 42 H 11.037753 5.196472 2.577769 4.780639 6.213938 43 H 11.225307 4.789996 3.559138 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619245 2.249331 0.000000 39 H 8.315930 4.701400 2.453659 0.000000 40 H 6.497783 6.335634 4.948827 4.293529 0.000000 41 H 4.081648 4.784157 4.286893 4.948529 2.479366 42 H 2.505698 7.486133 8.872182 10.704143 8.879231 43 H 3.184679 6.905694 8.509059 10.529510 9.356877 41 42 43 41 H 0.000000 42 H 6.531884 0.000000 43 H 6.980832 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183527 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426017694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000035 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1218 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3214 1103. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000685 0.000000080 -0.000000155 2 9 0.000000208 0.000001126 -0.000000216 3 9 0.000000680 -0.000000271 0.000000358 4 8 -0.000000406 -0.000000197 -0.000000311 5 1 -0.000000494 -0.000000127 0.000000097 6 7 0.000000264 -0.000000423 -0.000000000 7 7 -0.000000106 -0.000000266 -0.000000054 8 7 0.000000080 -0.000000379 0.000000173 9 7 -0.000000068 -0.000000100 -0.000000045 10 7 0.000000072 -0.000000018 -0.000000207 11 6 -0.000000156 -0.000000473 0.000000163 12 6 0.000000349 -0.000000639 0.000000403 13 6 0.000000126 -0.000000611 0.000000068 14 6 0.000000018 -0.000000287 -0.000000038 15 6 0.000000353 0.000000218 0.000000110 16 6 0.000000016 0.000000570 -0.000000031 17 6 0.000000394 0.000000767 -0.000000015 18 6 0.000000775 0.000000733 0.000000076 19 6 0.000001115 0.000000338 0.000000141 20 6 0.000000654 0.000000152 -0.000000005 21 6 -0.000000018 -0.000000232 0.000000079 22 6 -0.000000167 0.000000037 -0.000000053 23 6 -0.000000676 0.000000214 -0.000000272 24 6 -0.000000438 0.000000004 -0.000000080 25 6 -0.000000317 0.000000099 -0.000000069 26 6 -0.000000535 0.000000174 -0.000000277 27 6 -0.000000518 0.000000204 -0.000000103 28 6 -0.000000142 0.000000018 -0.000000053 29 6 0.000000133 0.000000035 0.000000067 30 6 0.000000008 -0.000000156 0.000000006 31 6 -0.000000187 0.000000128 0.000000118 32 1 -0.000000204 -0.000000147 -0.000000045 33 1 0.000000634 -0.000000650 0.000000359 34 1 -0.000000164 0.000000486 -0.000000168 35 1 0.000000909 0.000000993 0.000000073 36 1 0.000000267 -0.000000369 0.000000134 37 1 -0.000000968 0.000000252 -0.000000318 38 1 -0.000000854 0.000000238 -0.000000270 39 1 -0.000000703 0.000000255 -0.000000258 40 1 0.000000381 -0.000000153 0.000000128 41 1 0.000000256 -0.000000117 0.000000088 42 1 0.000000278 -0.000000688 0.000000245 43 1 -0.000000165 -0.000000816 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001126 RMS 0.000000381 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 0.000000048 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 30 DE= -9.55D-12 DEPred=-1.43D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 1.23D-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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00236 0.00302 0.00837 0.01098 Eigenvalues --- 0.01322 0.01466 0.01564 0.01662 0.01804 Eigenvalues --- 0.01882 0.01899 0.01970 0.02081 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02225 0.02235 0.02241 0.02252 0.02375 Eigenvalues --- 0.02442 0.02482 0.02538 0.02565 0.02614 Eigenvalues --- 0.02872 0.03809 0.04453 0.05309 0.05663 Eigenvalues --- 0.05859 0.05896 0.06575 0.06731 0.07459 Eigenvalues --- 0.08263 0.08415 0.09294 0.10428 0.12131 Eigenvalues --- 0.13153 0.14538 0.15801 0.15902 0.15998 Eigenvalues --- 0.15999 0.16003 0.16009 0.16030 0.16043 Eigenvalues --- 0.16541 0.17818 0.18508 0.19576 0.21088 Eigenvalues --- 0.22059 0.22394 0.22708 0.22976 0.23760 Eigenvalues --- 0.23939 0.24115 0.24386 0.24508 0.24988 Eigenvalues --- 0.25027 0.25367 0.25884 0.26780 0.27819 Eigenvalues --- 0.28958 0.30175 0.30795 0.32044 0.32891 Eigenvalues --- 0.33363 0.34189 0.34373 0.34937 0.35009 Eigenvalues --- 0.35295 0.35322 0.35366 0.35433 0.35460 Eigenvalues --- 0.35475 0.35622 0.35650 0.35812 0.35862 Eigenvalues --- 0.35970 0.36248 0.36543 0.40492 0.42227 Eigenvalues --- 0.42722 0.42929 0.45135 0.46048 0.46147 Eigenvalues --- 0.46802 0.47476 0.48538 0.48881 0.49585 Eigenvalues --- 0.51025 0.51171 0.51674 0.52635 0.53592 Eigenvalues --- 0.54715 0.56223 0.57818 0.58773 0.61165 Eigenvalues --- 0.64838 0.67890 1.32430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.41987951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26776 0.73224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A3 1.79625 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0.00000 -0.93417 D37 2.83536 -0.00000 0.00000 -0.00000 0.00000 2.83537 D38 1.52780 0.00000 0.00000 0.00000 0.00000 1.52780 D39 -0.04784 -0.00000 -0.00000 0.00000 0.00000 -0.04784 D40 -2.56730 -0.00000 0.00000 0.00000 0.00000 -2.56730 D41 2.45172 0.00000 -0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 -0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 -0.00000 0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 -0.00000 0.00000 -2.35269 D46 0.21415 -0.00000 0.00000 -0.00000 0.00000 0.21415 D47 -2.87675 0.00000 0.00001 -0.00001 0.00000 -2.87675 D48 0.27800 0.00000 0.00001 -0.00001 0.00000 0.27800 D49 -0.28584 -0.00000 0.00001 -0.00001 -0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00001 -0.00001 0.00000 2.28571 D52 -0.84272 0.00000 0.00001 -0.00001 0.00000 -0.84272 D53 0.08182 -0.00000 -0.00001 0.00001 -0.00000 0.08182 D54 3.06644 0.00000 -0.00001 0.00001 -0.00000 3.06644 D55 -2.46765 -0.00000 -0.00001 0.00001 -0.00000 -2.46765 D56 0.51697 0.00000 -0.00001 0.00001 -0.00000 0.51697 D57 1.25108 -0.00000 -0.00001 0.00001 -0.00000 1.25108 D58 -2.04749 0.00000 -0.00001 0.00001 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 -0.00000 0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 0.00000 -0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 -0.00000 0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 0.00000 -0.00000 2.65291 D73 2.73279 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0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00001 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.296326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674411 5.298334 7.287580 2 9 0 -1.138055 7.910578 3.752464 3 9 0 3.818689 9.714057 3.890298 4 8 0 3.131789 5.688420 4.876426 5 1 0 3.392929 5.428576 3.966930 6 7 0 5.362015 7.361404 0.982707 7 7 0 4.546643 5.968702 2.548571 8 7 0 5.013006 7.103285 3.124369 9 7 0 2.002964 7.549959 8.467925 10 7 0 -0.396932 9.351702 15.462540 11 6 0 4.776050 6.175422 1.265684 12 6 0 5.488625 7.918870 2.171550 13 6 0 4.923094 7.276432 4.564232 14 6 0 3.513662 7.003139 5.051568 15 6 0 2.371907 8.053204 4.904680 16 6 0 1.031609 7.535112 4.535053 17 6 0 0.075976 8.370233 4.094174 18 6 0 0.272277 9.802959 4.216021 19 6 0 1.549428 10.217246 4.189905 20 6 0 2.586970 9.407344 4.364587 21 6 0 3.010207 7.632042 6.282842 22 6 0 2.259037 6.940580 7.350210 23 6 0 1.041814 5.497516 8.870142 24 6 0 1.310586 6.747816 9.347474 25 6 0 0.937085 7.290388 10.666673 26 6 0 0.276713 6.508466 11.620257 27 6 0 -0.068636 7.033707 12.852563 28 6 0 0.244930 8.362049 13.155130 29 6 0 0.905570 9.152203 12.211245 30 6 0 1.246219 8.617252 10.980717 31 6 0 -0.110360 8.910291 14.432082 32 1 0 4.511031 5.444722 0.515180 33 1 0 5.902977 8.892657 2.386252 34 1 0 0.828071 6.477927 4.636198 35 1 0 -0.575460 10.420216 4.506572 36 1 0 3.610375 8.438047 6.691616 37 1 0 0.516737 4.688295 9.354599 38 1 0 0.028896 5.475504 11.404432 39 1 0 -0.579936 6.420426 13.585462 40 1 0 1.148387 10.182073 12.446468 41 1 0 1.757909 9.222408 10.243111 42 1 0 5.251695 8.282829 4.804688 43 1 0 5.584095 6.553605 5.049821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969762 5.276442 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170701 4.307260 0.981273 0.000000 6 N 7.589868 7.086893 4.046099 4.788928 4.064321 7 N 5.581874 6.126665 4.044482 2.738481 1.906445 8 N 5.633506 6.235525 2.971393 2.934370 2.477742 9 N 2.563391 5.677289 5.379112 4.199814 5.166355 10 N 9.356828 11.821674 12.321508 11.744672 12.724112 11 C 6.830277 6.646163 4.508557 3.997277 3.125305 12 C 6.898492 6.812653 2.994241 4.224445 3.717108 13 C 4.677973 6.148059 2.759695 2.414129 2.472396 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708641 3.696995 2.424991 2.484033 2.968254 16 C 3.604550 2.336849 3.596015 2.817368 3.214979 17 C 4.710563 1.342356 3.981875 4.140294 4.435280 18 C 5.629573 2.405208 3.562448 5.053946 5.379195 19 C 5.814370 3.568562 2.343610 4.846178 5.136104 20 C 5.124511 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042312 4.700604 2.906752 3.875365 23 C 1.715912 6.063442 7.091481 4.511563 5.438197 24 C 2.544903 6.217073 6.698503 4.942608 5.918345 25 C 3.991265 7.245490 7.752230 6.396091 7.374556 26 C 4.710633 8.116012 9.087005 7.369069 8.333689 27 C 6.084305 9.204584 10.130043 8.698924 9.670230 28 C 6.771847 9.514547 10.021816 9.166198 10.145846 29 C 6.299675 8.790280 8.834031 8.411505 9.381956 30 C 4.983756 7.644069 7.621983 7.028214 7.998077 31 C 8.202167 10.775427 11.278860 10.592570 11.572156 32 H 7.343926 6.962229 5.486163 4.580630 3.628359 33 H 7.404251 7.239278 2.698353 4.914019 4.560563 34 H 3.022839 2.588267 4.469083 2.447070 2.850887 35 H 6.247368 2.680201 4.492994 6.022490 6.399671 36 H 3.736432 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114431 9.422849 7.231054 8.163049 39 H 6.782661 9.960918 11.144151 9.495264 10.453879 40 H 7.123322 9.272173 8.975388 9.023986 9.976786 41 H 4.913297 7.227448 6.696772 6.570991 7.513780 42 H 5.279102 6.486497 2.222168 3.351135 3.507650 43 H 4.676419 6.979385 3.801265 2.606226 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633960 6.149265 0.000000 10 N 15.709625 14.235668 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606273 13 C 3.609320 2.432029 1.453021 4.882703 12.303761 14 C 4.483346 2.898639 2.443801 3.775276 11.366478 15 C 4.980080 3.824379 3.323742 3.617470 10.991860 16 C 5.603726 4.330729 4.245942 4.051078 11.169186 17 C 6.216202 5.305007 5.188443 4.849312 11.420450 18 C 6.505454 5.979307 5.563673 5.113704 11.275445 19 C 5.742627 5.452284 4.777917 5.061775 11.472131 20 C 4.829477 4.354594 3.568260 4.541841 11.492229 21 C 5.804797 4.367163 3.777134 2.407460 9.941464 22 C 7.095820 5.406794 5.046638 1.298538 8.870039 23 C 9.184217 7.243487 7.166782 2.301763 7.770744 24 C 9.314499 7.569952 7.249918 1.377109 6.862206 25 C 10.647264 8.982168 8.575226 2.457228 5.387853 26 C 11.821390 10.040873 9.745070 3.741904 4.827104 27 C 13.057290 11.340515 10.975686 4.876792 3.506118 28 C 13.242119 11.693244 11.177442 5.071496 2.591436 29 C 12.212573 10.805525 10.180394 4.217097 3.508166 30 C 10.884720 9.434442 8.843245 2.833002 4.829711 31 C 14.602452 13.098033 12.545060 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348447 14.522014 34 H 5.889412 4.294796 4.493371 4.148705 11.268048 35 H 7.551659 7.062980 6.644055 5.529825 11.009398 36 H 6.067870 4.913155 4.058845 2.554944 9.686196 37 H 10.035477 8.012590 8.053843 3.344276 7.738805 38 H 11.857956 9.953872 9.800535 4.101632 5.628009 39 H 13.965015 12.177801 11.881993 5.842637 3.485584 40 H 12.535096 11.281356 10.550628 4.846352 3.489158 41 H 10.109796 8.807360 8.109428 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950823 12.109471 43 H 4.152502 2.770320 2.082225 5.049817 12.329913 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610200 1.516141 0.000000 15 C 4.748501 4.147526 2.688463 1.558145 0.000000 16 C 5.153481 5.059486 3.900182 2.590438 1.483725 17 C 5.908320 5.761682 4.991182 3.821418 2.455346 18 C 6.492110 5.911001 5.304214 4.363909 2.818570 19 C 5.941254 4.987340 4.491116 3.864086 2.422902 20 C 4.984034 3.929958 3.168299 2.666628 1.473652 21 C 5.514691 4.809110 2.595999 1.471401 1.576114 22 C 6.628898 6.181085 3.869324 2.619494 2.689106 23 C 8.498933 8.396917 6.063805 4.791496 4.901589 24 C 8.812061 8.385777 6.017396 4.834619 4.750670 25 C 10.215645 9.658085 7.288912 6.184712 5.986749 26 C 11.294783 10.882615 8.483284 7.339632 7.202432 27 C 12.588225 12.072725 9.678466 8.584248 8.376424 28 C 12.910125 12.179153 9.842119 8.843018 8.525805 29 C 11.985289 11.104998 8.839447 7.917171 7.532851 30 C 10.620928 9.802406 7.515882 6.549921 6.205123 31 C 14.307710 13.514888 11.197304 10.235468 9.882694 32 H 1.080469 3.133793 4.463158 4.899207 5.536040 33 H 3.147857 1.079836 2.883739 4.047594 4.417648 34 H 5.199848 5.465489 4.172769 2.767811 2.221938 35 H 7.560443 6.962915 6.334098 5.356711 3.801080 36 H 5.993247 4.922232 2.756509 2.181300 2.207951 37 H 9.261957 9.314101 7.004430 5.732027 5.879289 38 H 11.216933 11.001127 8.601445 7.405143 7.374349 39 H 13.435905 13.013460 10.601824 9.482849 9.313180 40 H 12.418660 11.381286 9.209821 8.389558 7.931434 41 H 9.949246 8.987076 6.786374 5.912692 5.499352 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887886 3.187085 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734287 4.059666 3.632841 2.647740 22 C 3.128124 4.172701 4.686531 4.607343 3.886697 23 C 4.790084 5.656432 6.386695 6.666194 6.162329 24 C 4.884370 5.635039 6.061666 6.220491 5.790631 25 C 6.137230 6.716049 6.954559 7.133721 6.849811 26 C 7.198888 7.755539 8.104098 8.401486 8.147731 27 C 8.404935 8.860959 9.076058 9.369882 9.205006 28 C 8.695311 9.062535 9.054537 9.247634 9.157044 29 C 7.845687 8.196740 8.046624 8.117313 8.028839 30 C 6.539394 6.989633 6.936539 6.983340 6.796693 31 C 10.057157 10.353682 10.262123 10.457783 10.434419 32 H 5.712748 6.406054 7.117407 6.712055 5.849985 33 H 5.494588 6.094576 5.990115 4.895006 3.895460 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386716 4.374295 3.697514 2.720654 37 H 5.621164 6.436070 7.254276 7.636086 7.173249 38 H 7.241257 7.862668 8.394007 8.766159 8.459464 39 H 9.260103 9.711669 9.997710 10.355024 10.196838 40 H 8.343292 8.613573 8.285623 8.266371 8.245394 41 H 5.996366 6.431526 6.234577 6.137953 5.939578 42 H 4.294288 5.224991 5.239458 4.222168 2.925573 43 H 4.685453 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113934 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046748 9.484215 10.919358 33 H 5.014048 6.459859 8.786280 8.610982 9.787375 34 H 2.967345 3.102833 4.351226 4.743604 6.085934 35 H 4.877095 5.313052 6.774165 6.362235 7.073221 36 H 1.084869 2.121854 4.471040 3.898652 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206892 7.345996 43 H 3.050945 4.061717 6.028473 6.063861 7.327112 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655723 12.788382 11.412774 33 H 11.072762 12.192601 12.176362 11.025966 9.778858 34 H 7.005855 8.283817 8.744265 8.033623 6.708538 35 H 8.162873 9.021136 8.927859 7.947535 6.963028 36 H 6.255244 7.311946 7.287593 6.188077 4.900789 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728027 9.736727 8.631437 7.368786 43 H 8.446358 9.647105 9.872851 8.940207 7.632256 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136882 5.622678 6.053747 0.000000 35 H 10.050470 8.158379 6.985652 4.186687 0.000000 36 H 8.601261 6.922394 4.898863 3.975931 5.120999 37 H 6.633199 9.729435 9.759411 5.055988 7.586249 38 H 4.580810 11.775666 11.292003 6.888579 8.508579 39 H 2.671459 14.060662 13.174308 9.059531 9.920917 40 H 2.672927 13.270475 11.201636 8.650064 8.128364 41 H 4.597318 10.792740 8.889350 6.311437 6.307713 42 H 11.037756 5.196472 2.577769 4.780639 6.213938 43 H 11.225311 4.789996 3.559137 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497794 6.335631 4.948827 4.293529 0.000000 41 H 4.081662 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872165 10.704132 8.879248 43 H 3.184679 6.905694 8.509031 10.529491 9.356904 41 42 43 41 H 0.000000 42 H 6.531905 0.000000 43 H 6.980864 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426810883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000030 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1775 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2476 2423. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000689 0.000000070 -0.000000168 2 9 0.000000249 0.000001159 -0.000000194 3 9 0.000000850 -0.000000215 0.000000268 4 8 -0.000000392 -0.000000083 -0.000000223 5 1 -0.000000457 -0.000000142 0.000000008 6 7 0.000000315 -0.000000346 0.000000077 7 7 -0.000000146 -0.000000322 -0.000000002 8 7 0.000000114 -0.000000380 0.000000105 9 7 -0.000000105 -0.000000087 -0.000000050 10 7 0.000000020 0.000000028 -0.000000092 11 6 -0.000000150 -0.000000444 0.000000179 12 6 0.000000343 -0.000000635 0.000000326 13 6 0.000000055 -0.000000621 0.000000098 14 6 -0.000000070 -0.000000314 -0.000000012 15 6 0.000000387 0.000000113 0.000000103 16 6 0.000000059 0.000000542 -0.000000034 17 6 0.000000394 0.000000783 -0.000000044 18 6 0.000000802 0.000000765 0.000000084 19 6 0.000000908 0.000000394 0.000000124 20 6 0.000000540 0.000000046 0.000000150 21 6 0.000000032 -0.000000218 -0.000000007 22 6 -0.000000187 0.000000029 -0.000000007 23 6 -0.000000671 0.000000177 -0.000000268 24 6 -0.000000413 0.000000028 -0.000000100 25 6 -0.000000318 0.000000077 -0.000000083 26 6 -0.000000563 0.000000162 -0.000000232 27 6 -0.000000514 0.000000201 -0.000000136 28 6 -0.000000157 0.000000045 -0.000000041 29 6 0.000000126 -0.000000013 0.000000063 30 6 0.000000034 -0.000000091 0.000000029 31 6 -0.000000109 0.000000081 -0.000000004 32 1 -0.000000211 -0.000000164 -0.000000052 33 1 0.000000629 -0.000000687 0.000000338 34 1 -0.000000164 0.000000535 -0.000000166 35 1 0.000000952 0.000000951 0.000000052 36 1 0.000000261 -0.000000387 0.000000150 37 1 -0.000000956 0.000000267 -0.000000314 38 1 -0.000000879 0.000000256 -0.000000284 39 1 -0.000000728 0.000000261 -0.000000267 40 1 0.000000406 -0.000000157 0.000000136 41 1 0.000000272 -0.000000136 0.000000101 42 1 0.000000294 -0.000000709 0.000000241 43 1 -0.000000164 -0.000000815 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000026 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 31 DE= 3.64D-12 DEPred=-1.30D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 9.11D-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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00270 0.00301 0.00854 0.01100 Eigenvalues --- 0.01318 0.01468 0.01584 0.01665 0.01804 Eigenvalues --- 0.01882 0.01903 0.01977 0.02074 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02225 0.02235 0.02241 0.02249 0.02381 Eigenvalues --- 0.02441 0.02490 0.02538 0.02562 0.02615 Eigenvalues --- 0.02878 0.03806 0.04459 0.05284 0.05659 Eigenvalues --- 0.05853 0.05885 0.06530 0.06716 0.07462 Eigenvalues --- 0.08228 0.08369 0.09294 0.10408 0.12497 Eigenvalues --- 0.13141 0.14617 0.15811 0.15910 0.15998 Eigenvalues --- 0.15999 0.16003 0.16010 0.16030 0.16043 Eigenvalues --- 0.16508 0.17815 0.18683 0.19594 0.21106 Eigenvalues --- 0.22061 0.22563 0.22699 0.22972 0.23780 Eigenvalues --- 0.23959 0.24133 0.24386 0.24500 0.24991 Eigenvalues --- 0.25031 0.25444 0.25883 0.26789 0.27840 Eigenvalues --- 0.29078 0.30184 0.30785 0.32008 0.32887 Eigenvalues --- 0.33350 0.34106 0.34379 0.34960 0.35027 Eigenvalues --- 0.35303 0.35337 0.35376 0.35435 0.35460 Eigenvalues --- 0.35476 0.35632 0.35658 0.35792 0.35862 Eigenvalues --- 0.35970 0.36234 0.36495 0.40505 0.42237 Eigenvalues --- 0.42728 0.43092 0.45149 0.46067 0.46155 Eigenvalues --- 0.46893 0.47659 0.48616 0.48897 0.49692 Eigenvalues --- 0.51056 0.51218 0.51671 0.52628 0.53592 Eigenvalues --- 0.54707 0.56298 0.57846 0.58779 0.61045 Eigenvalues --- 0.64862 0.67689 1.32814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.09251930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72537 0.27463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 0.00000 2.78642 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A3 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0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.604641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674418 5.298333 7.287582 2 9 0 -1.138054 7.910574 3.752466 3 9 0 3.818689 9.714059 3.890302 4 8 0 3.131792 5.688420 4.876426 5 1 0 3.392934 5.428575 3.966931 6 7 0 5.362003 7.361407 0.982705 7 7 0 4.546650 5.968698 2.548573 8 7 0 5.013006 7.103286 3.124368 9 7 0 2.002966 7.549959 8.467925 10 7 0 -0.396935 9.351703 15.462539 11 6 0 4.776051 6.175419 1.265685 12 6 0 5.488614 7.918875 2.171547 13 6 0 4.923095 7.276433 4.564231 14 6 0 3.513664 7.003140 5.051569 15 6 0 2.371907 8.053204 4.904681 16 6 0 1.031610 7.535111 4.535055 17 6 0 0.075976 8.370231 4.094176 18 6 0 0.272276 9.802957 4.216020 19 6 0 1.549427 10.217245 4.189904 20 6 0 2.586970 9.407344 4.364588 21 6 0 3.010209 7.632042 6.282842 22 6 0 2.259041 6.940580 7.350211 23 6 0 1.041820 5.497514 8.870144 24 6 0 1.310589 6.747815 9.347475 25 6 0 0.937085 7.290388 10.666672 26 6 0 0.276701 6.508470 11.620251 27 6 0 -0.068648 7.033711 12.852557 28 6 0 0.244928 8.362049 13.155129 29 6 0 0.905580 9.152200 12.211249 30 6 0 1.246231 8.617249 10.980721 31 6 0 -0.110363 8.910292 14.432080 32 1 0 4.511036 5.444717 0.515182 33 1 0 5.902957 8.892666 2.386246 34 1 0 0.828072 6.477926 4.636203 35 1 0 -0.575461 10.420214 4.506570 36 1 0 3.610377 8.438047 6.691616 37 1 0 0.516745 4.688293 9.354601 38 1 0 0.028875 5.475511 11.404423 39 1 0 -0.579958 6.420433 13.585452 40 1 0 1.148405 10.182067 12.446475 41 1 0 1.757930 9.222402 10.243119 42 1 0 5.251695 8.282831 4.804687 43 1 0 5.584097 6.553607 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170703 4.307263 0.981273 0.000000 6 N 7.589864 7.086883 4.046099 4.788924 4.064318 7 N 5.581874 6.126672 4.044489 2.738482 1.906445 8 N 5.633505 6.235524 2.971394 2.934369 2.477741 9 N 2.563391 5.677289 5.379109 4.199814 5.166355 10 N 9.356828 11.821671 12.321503 11.744672 12.724112 11 C 6.830275 6.646163 4.508562 3.997276 3.125303 12 C 6.898489 6.812643 2.994237 4.224442 3.717105 13 C 4.677972 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696995 2.424991 2.484034 2.968256 16 C 3.604551 2.336849 3.596016 2.817368 3.214982 17 C 4.710565 1.342356 3.981876 4.140294 4.435283 18 C 5.629577 2.405208 3.562448 5.053946 5.379197 19 C 5.814373 3.568562 2.343610 4.846178 5.136107 20 C 5.124512 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867081 3.273023 2.402177 3.219501 22 C 1.744328 5.042313 4.700602 2.906752 3.875365 23 C 1.715912 6.063443 7.091479 4.511563 5.438197 24 C 2.544903 6.217072 6.698500 4.942608 5.918345 25 C 3.991265 7.245487 7.752227 6.396091 7.374556 26 C 4.710633 8.116001 9.087001 7.369070 8.333690 27 C 6.084305 9.204574 10.130038 8.698925 9.670231 28 C 6.771847 9.514544 10.021812 9.166198 10.145846 29 C 6.299675 8.790284 8.834028 8.411505 9.381956 30 C 4.983756 7.644075 7.621980 7.028214 7.998077 31 C 8.202167 10.775423 11.278855 10.592570 11.572156 32 H 7.343925 6.962232 5.486170 4.580629 3.628358 33 H 7.404246 7.239261 2.698341 4.914015 4.560560 34 H 3.022839 2.588267 4.469085 2.447070 2.850891 35 H 6.247372 2.680200 4.492994 6.022490 6.399674 36 H 3.736432 5.609317 3.085281 3.329325 4.065478 37 H 2.446410 6.671235 8.125253 5.281361 6.152030 38 H 4.437069 8.114414 9.422844 7.231055 8.163050 39 H 6.782661 9.960904 11.144146 9.495265 10.453880 40 H 7.123322 9.272182 8.975385 9.023985 9.976786 41 H 4.913297 7.227461 6.696771 6.570990 7.513780 42 H 5.279101 6.486497 2.222165 3.351135 3.507649 43 H 4.676418 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633962 6.149265 0.000000 10 N 15.709623 14.235669 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206262 14.606271 13 C 3.609320 2.432028 1.453021 4.882704 12.303762 14 C 4.483343 2.898641 2.443800 3.775276 11.366478 15 C 4.980076 3.824384 3.323742 3.617469 10.991858 16 C 5.603720 4.330736 4.245942 4.051076 11.169182 17 C 6.216193 5.305014 5.188442 4.849311 11.420447 18 C 6.505445 5.979313 5.563672 5.113705 11.275444 19 C 5.742619 5.452290 4.777916 5.061776 11.472130 20 C 4.829473 4.354601 3.568260 4.541840 11.492227 21 C 5.804794 4.367165 3.777133 2.407460 9.941463 22 C 7.095816 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647261 8.982169 8.575226 2.457228 5.387853 26 C 11.821387 10.040875 9.745072 3.741904 4.827104 27 C 13.057288 11.340517 10.975688 4.876792 3.506118 28 C 13.242117 11.693245 11.177443 5.071496 2.591436 29 C 12.212570 10.805526 10.180393 4.217097 3.508166 30 C 10.884717 9.434443 8.843244 2.833002 4.829710 31 C 14.602450 13.098034 12.545060 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522010 34 H 5.889408 4.294804 4.493372 4.148701 11.268042 35 H 7.551650 7.062986 6.644054 5.529827 11.009398 36 H 6.067868 4.913156 4.058844 2.554945 9.686196 37 H 10.035473 8.012590 8.053842 3.344276 7.738805 38 H 11.857954 9.953874 9.800537 4.101633 5.628009 39 H 13.965013 12.177803 11.881996 5.842637 3.485584 40 H 12.535093 11.281357 10.550626 4.846352 3.489158 41 H 10.109793 8.807360 8.109426 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109472 43 H 4.152504 2.770317 2.082225 5.049818 12.329915 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748503 4.147520 2.688463 1.558146 0.000000 16 C 5.153483 5.059479 3.900182 2.590438 1.483725 17 C 5.908321 5.761672 4.991182 3.821418 2.455346 18 C 6.492110 5.910991 5.304213 4.363910 2.818571 19 C 5.941255 4.987330 4.491116 3.864086 2.422902 20 C 4.984036 3.929950 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689106 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385774 6.017396 4.834619 4.750668 25 C 10.215644 9.658083 7.288913 6.184712 5.986747 26 C 11.294783 10.882614 8.483287 7.339633 7.202428 27 C 12.588224 12.072724 9.678469 8.584248 8.376420 28 C 12.910124 12.179151 9.842120 8.843018 8.525803 29 C 11.985289 11.104995 8.839446 7.917170 7.532851 30 C 10.620927 9.802402 7.515881 6.549920 6.205124 31 C 14.307709 13.514885 11.197305 10.235468 9.882692 32 H 1.080469 3.133793 4.463158 4.899208 5.536043 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199850 5.465484 4.172770 2.767812 2.221938 35 H 7.560443 6.962904 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756509 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732027 5.879289 38 H 11.216932 11.001126 8.601450 7.405144 7.374344 39 H 13.435904 13.013459 10.601828 9.482850 9.313175 40 H 12.418659 11.381283 9.209818 8.389557 7.931435 41 H 9.949245 8.987072 6.786371 5.912691 5.499355 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128124 4.172702 4.686533 4.607345 3.886697 23 C 4.790083 5.656432 6.386697 6.666196 6.162328 24 C 4.884367 5.635038 6.061667 6.220492 5.790631 25 C 6.137227 6.716047 6.954559 7.133722 6.849810 26 C 7.198880 7.755531 8.104091 8.401482 8.147727 27 C 8.404928 8.860951 9.076052 9.369878 9.205002 28 C 8.695307 9.062532 9.054536 9.247634 9.157042 29 C 7.845688 8.196744 8.046629 8.117317 8.028839 30 C 6.539396 6.989637 6.936546 6.983346 6.796694 31 C 10.057153 10.353679 10.262122 10.457782 10.434417 32 H 5.712752 6.406058 7.117411 6.712059 5.849989 33 H 5.494575 6.094560 5.990097 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720654 37 H 5.621164 6.436072 7.254279 7.636088 7.173250 38 H 7.241246 7.862655 8.393996 8.766151 8.459459 39 H 9.260094 9.711657 9.997701 10.355017 10.196833 40 H 8.343295 8.613580 8.285633 8.266379 8.245396 41 H 5.996372 6.431537 6.234591 6.137963 5.939582 42 H 4.294287 5.224990 5.239457 4.222168 2.925573 43 H 4.685454 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046747 9.484214 10.919358 33 H 5.014042 6.459854 8.786275 8.610977 9.787371 34 H 2.967344 3.102831 4.351224 4.743600 6.085930 35 H 4.877098 5.313055 6.774168 6.362237 7.073223 36 H 1.084869 2.121854 4.471041 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853525 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206892 7.345997 43 H 3.050945 4.061717 6.028473 6.063863 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072759 12.192598 12.176357 11.025961 9.778853 34 H 7.005846 8.283808 8.744260 8.033621 6.708537 35 H 8.162866 9.021129 8.927859 7.947543 6.963037 36 H 6.255246 7.311948 7.287594 6.188076 4.900788 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728030 9.736728 8.631436 7.368784 43 H 8.446364 9.647111 9.872853 8.940206 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136877 5.622682 6.053737 0.000000 35 H 10.050470 8.158382 6.985634 4.186687 0.000000 36 H 8.601262 6.922395 4.898858 3.975930 5.121001 37 H 6.633199 9.729433 9.759406 5.055986 7.586254 38 H 4.580810 11.775665 11.292002 6.888567 8.508566 39 H 2.671459 14.060661 13.174306 9.059520 9.920906 40 H 2.672927 13.270475 11.201630 8.650065 8.128378 41 H 4.597318 10.792741 8.889343 6.311441 6.307731 42 H 11.037757 5.196472 2.577769 4.780639 6.213938 43 H 11.225313 4.789994 3.559142 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497793 6.335632 4.948827 4.293529 0.000000 41 H 4.081660 4.784156 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872171 10.704137 8.879246 43 H 3.184679 6.905694 8.509040 10.529498 9.356900 41 42 43 41 H 0.000000 42 H 6.531901 0.000000 43 H 6.980858 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427744583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000009 -0.000005 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2356 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2347 1826. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000675 0.000000102 -0.000000197 2 9 0.000000263 0.000001166 -0.000000168 3 9 0.000000696 -0.000000266 0.000000260 4 8 -0.000000413 -0.000000108 -0.000000126 5 1 -0.000000421 -0.000000105 -0.000000034 6 7 0.000000339 -0.000000468 0.000000180 7 7 -0.000000288 -0.000000333 -0.000000032 8 7 0.000000121 -0.000000477 0.000000165 9 7 -0.000000096 -0.000000076 -0.000000042 10 7 -0.000000017 0.000000066 -0.000000006 11 6 -0.000000070 -0.000000317 0.000000057 12 6 0.000000403 -0.000000577 0.000000201 13 6 0.000000051 -0.000000558 0.000000134 14 6 -0.000000133 -0.000000330 0.000000021 15 6 0.000000325 0.000000204 0.000000050 16 6 0.000000090 0.000000508 -0.000000098 17 6 0.000000407 0.000000739 -0.000000062 18 6 0.000000785 0.000000755 0.000000041 19 6 0.000000965 0.000000356 0.000000166 20 6 0.000000686 0.000000112 0.000000168 21 6 0.000000071 -0.000000191 0.000000104 22 6 -0.000000238 -0.000000021 -0.000000053 23 6 -0.000000697 0.000000174 -0.000000250 24 6 -0.000000394 0.000000024 -0.000000089 25 6 -0.000000306 0.000000065 -0.000000094 26 6 -0.000000577 0.000000161 -0.000000168 27 6 -0.000000469 0.000000277 -0.000000127 28 6 -0.000000173 0.000000068 -0.000000000 29 6 0.000000056 -0.000000090 0.000000115 30 6 0.000000023 -0.000000033 0.000000041 31 6 -0.000000029 -0.000000005 -0.000000202 32 1 -0.000000227 -0.000000156 -0.000000026 33 1 0.000000646 -0.000000718 0.000000330 34 1 -0.000000166 0.000000532 -0.000000176 35 1 0.000000918 0.000000969 0.000000078 36 1 0.000000279 -0.000000411 0.000000155 37 1 -0.000000962 0.000000270 -0.000000316 38 1 -0.000000836 0.000000238 -0.000000282 39 1 -0.000000686 0.000000251 -0.000000267 40 1 0.000000374 -0.000000151 0.000000111 41 1 0.000000239 -0.000000130 0.000000082 42 1 0.000000316 -0.000000700 0.000000244 43 1 -0.000000182 -0.000000818 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000377 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 0.000000043 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 32 DE= -2.55D-11 DEPred=-2.60D-12 R= 9.78D+00 Trust test= 9.78D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00245 0.00298 0.00829 0.01115 Eigenvalues --- 0.01329 0.01467 0.01562 0.01665 0.01804 Eigenvalues --- 0.01879 0.01902 0.01972 0.02079 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02211 Eigenvalues --- 0.02228 0.02235 0.02242 0.02246 0.02387 Eigenvalues --- 0.02431 0.02476 0.02537 0.02560 0.02614 Eigenvalues --- 0.02858 0.03794 0.04474 0.05295 0.05673 Eigenvalues --- 0.05855 0.05885 0.06540 0.06717 0.07454 Eigenvalues --- 0.08247 0.08425 0.09290 0.10492 0.12226 Eigenvalues --- 0.13184 0.14396 0.15810 0.15912 0.15999 Eigenvalues --- 0.15999 0.16004 0.16010 0.16028 0.16044 Eigenvalues --- 0.16521 0.17793 0.18746 0.19486 0.21085 Eigenvalues --- 0.22056 0.22530 0.22671 0.22969 0.23779 Eigenvalues --- 0.23925 0.24139 0.24380 0.24497 0.24990 Eigenvalues --- 0.25025 0.25431 0.25887 0.26780 0.27833 Eigenvalues --- 0.29090 0.30165 0.30774 0.32016 0.32866 Eigenvalues --- 0.33351 0.34142 0.34379 0.34951 0.35020 Eigenvalues --- 0.35299 0.35334 0.35368 0.35435 0.35459 Eigenvalues --- 0.35475 0.35632 0.35657 0.35790 0.35861 Eigenvalues --- 0.35970 0.36232 0.36522 0.40549 0.42230 Eigenvalues --- 0.42727 0.43091 0.44843 0.46059 0.46154 Eigenvalues --- 0.46881 0.47649 0.48594 0.48879 0.49536 Eigenvalues --- 0.50982 0.51162 0.51689 0.52647 0.53573 Eigenvalues --- 0.54685 0.56255 0.57858 0.58791 0.61155 Eigenvalues --- 0.64868 0.67533 1.32556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.11150103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16592 0.83408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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1.79625 0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 -0.00000 0.00000 2.09386 A7 2.28285 0.00000 -0.00000 0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99987 0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12554 0.00000 -0.00000 0.00000 0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 -0.00000 0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 -0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 0.00000 -0.00000 1.87561 A20 1.90872 0.00000 -0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 0.00000 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3.06643 D55 -2.46766 0.00000 0.00000 -0.00000 0.00000 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 0.00000 2.65291 D73 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0.00000 -0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.589047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674417 5.298332 7.287582 2 9 0 -1.138054 7.910581 3.752467 3 9 0 3.818692 9.714058 3.890303 4 8 0 3.131789 5.688420 4.876426 5 1 0 3.392930 5.428575 3.966930 6 7 0 5.362007 7.361405 0.982705 7 7 0 4.546646 5.968699 2.548571 8 7 0 5.013005 7.103284 3.124368 9 7 0 2.002965 7.549959 8.467925 10 7 0 -0.396937 9.351703 15.462538 11 6 0 4.776049 6.175420 1.265684 12 6 0 5.488618 7.918872 2.171548 13 6 0 4.923094 7.276431 4.564231 14 6 0 3.513663 7.003138 5.051568 15 6 0 2.371908 8.053204 4.904682 16 6 0 1.031610 7.535114 4.535055 17 6 0 0.075977 8.370235 4.094176 18 6 0 0.272280 9.802961 4.216022 19 6 0 1.549431 10.217247 4.189905 20 6 0 2.586972 9.407345 4.364589 21 6 0 3.010209 7.632041 6.282842 22 6 0 2.259040 6.940579 7.350211 23 6 0 1.041819 5.497514 8.870143 24 6 0 1.310588 6.747815 9.347475 25 6 0 0.937085 7.290387 10.666672 26 6 0 0.276712 6.508466 11.620256 27 6 0 -0.068638 7.033707 12.852562 28 6 0 0.244927 8.362049 13.155129 29 6 0 0.905569 9.152203 12.211244 30 6 0 1.246219 8.617252 10.980717 31 6 0 -0.110364 8.910292 14.432080 32 1 0 4.511031 5.444719 0.515180 33 1 0 5.902965 8.892661 2.386249 34 1 0 0.828070 6.477929 4.636203 35 1 0 -0.575457 10.420219 4.506571 36 1 0 3.610378 8.438045 6.691617 37 1 0 0.516742 4.688293 9.354600 38 1 0 0.028896 5.475503 11.404432 39 1 0 -0.579939 6.420427 13.585460 40 1 0 1.148385 10.182073 12.446466 41 1 0 1.757910 9.222407 10.243111 42 1 0 5.251696 8.282828 4.804688 43 1 0 5.584096 6.553603 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170702 4.307262 0.981273 0.000000 6 N 7.589866 7.086886 4.046099 4.788926 4.064319 7 N 5.581874 6.126669 4.044487 2.738482 1.906445 8 N 5.633505 6.235525 2.971394 2.934369 2.477742 9 N 2.563391 5.677288 5.379109 4.199814 5.166355 10 N 9.356828 11.821669 12.321504 11.744672 12.724112 11 C 6.830276 6.646163 4.508560 3.997276 3.125304 12 C 6.898490 6.812646 2.994239 4.224443 3.717106 13 C 4.677972 6.148059 2.759694 2.414129 2.472396 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696995 2.424991 2.484034 2.968256 16 C 3.604552 2.336849 3.596016 2.817368 3.214981 17 C 4.710566 1.342356 3.981876 4.140294 4.435282 18 C 5.629578 2.405208 3.562448 5.053946 5.379196 19 C 5.814374 3.568562 2.343610 4.846178 5.136106 20 C 5.124513 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867081 3.273023 2.402177 3.219501 22 C 1.744328 5.042313 4.700603 2.906752 3.875365 23 C 1.715912 6.063444 7.091480 4.511563 5.438196 24 C 2.544903 6.217072 6.698500 4.942608 5.918345 25 C 3.991265 7.245487 7.752227 6.396091 7.374556 26 C 4.710633 8.116009 9.087003 7.369070 8.333690 27 C 6.084305 9.204580 10.130040 8.698924 9.670231 28 C 6.771847 9.514543 10.021812 9.166198 10.145846 29 C 6.299675 8.790276 8.834027 8.411505 9.381956 30 C 4.983756 7.644066 7.621979 7.028215 7.998077 31 C 8.202167 10.775421 11.278856 10.592570 11.572156 32 H 7.343925 6.962231 5.486168 4.580629 3.628359 33 H 7.404248 7.239267 2.698345 4.914016 4.560561 34 H 3.022840 2.588267 4.469085 2.447070 2.850890 35 H 6.247373 2.680200 4.492994 6.022490 6.399673 36 H 3.736431 5.609317 3.085281 3.329325 4.065478 37 H 2.446410 6.671236 8.125253 5.281361 6.152030 38 H 4.437069 8.114428 9.422846 7.231054 8.163049 39 H 6.782660 9.960914 11.144148 9.495264 10.453879 40 H 7.123322 9.272169 8.975384 9.023986 9.976786 41 H 4.913297 7.227445 6.696769 6.570991 7.513781 42 H 5.279101 6.486497 2.222165 3.351135 3.507650 43 H 4.676417 6.979385 3.801264 2.606226 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633961 6.149265 0.000000 10 N 15.709623 14.235669 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882704 12.303763 14 C 4.483344 2.898640 2.443800 3.775276 11.366478 15 C 4.980078 3.824383 3.323742 3.617468 10.991858 16 C 5.603722 4.330733 4.245942 4.051076 11.169182 17 C 6.216196 5.305011 5.188443 4.849311 11.420446 18 C 6.505448 5.979311 5.563672 5.113704 11.275443 19 C 5.742621 5.452287 4.777916 5.061776 11.472130 20 C 4.829474 4.354598 3.568260 4.541840 11.492227 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095817 5.406795 5.046637 1.298538 8.870038 23 C 9.184214 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569952 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821388 10.040874 9.745071 3.741904 4.827104 27 C 13.057288 11.340516 10.975687 4.876792 3.506118 28 C 13.242118 11.693245 11.177443 5.071496 2.591436 29 C 12.212571 10.805526 10.180395 4.217097 3.508166 30 C 10.884718 9.434444 8.843246 2.833002 4.829710 31 C 14.602451 13.098034 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522012 34 H 5.889410 4.294802 4.493372 4.148701 11.268041 35 H 7.551652 7.062983 6.644054 5.529827 11.009396 36 H 6.067868 4.913155 4.058844 2.554945 9.686197 37 H 10.035474 8.012590 8.053842 3.344276 7.738805 38 H 11.857954 9.953872 9.800535 4.101632 5.628009 39 H 13.965013 12.177801 11.881994 5.842637 3.485584 40 H 12.535094 11.281357 10.550628 4.846352 3.489157 41 H 10.109795 8.807361 8.109428 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950823 12.109472 43 H 4.152504 2.770318 2.082225 5.049818 12.329916 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748502 4.147522 2.688463 1.558146 0.000000 16 C 5.153482 5.059482 3.900182 2.590438 1.483725 17 C 5.908320 5.761675 4.991182 3.821418 2.455346 18 C 6.492109 5.910994 5.304213 4.363910 2.818570 19 C 5.941254 4.987333 4.491116 3.864086 2.422902 20 C 4.984035 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689106 23 C 8.498931 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017396 4.834619 4.750669 25 C 10.215644 9.658084 7.288913 6.184712 5.986748 26 C 11.294783 10.882614 8.483285 7.339633 7.202430 27 C 12.588224 12.072724 9.678467 8.584248 8.376422 28 C 12.910124 12.179152 9.842121 8.843018 8.525803 29 C 11.985289 11.104997 8.839448 7.917171 7.532849 30 C 10.620928 9.802404 7.515883 6.549921 6.205121 31 C 14.307709 13.514886 11.197305 10.235468 9.882692 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883739 4.047590 4.417641 34 H 5.199850 5.465486 4.172770 2.767811 2.221938 35 H 7.560442 6.962907 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756509 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879290 38 H 11.216932 11.001125 8.601445 7.405143 7.374348 39 H 13.435904 13.013459 10.601825 9.482850 9.313178 40 H 12.418660 11.381285 9.209822 8.389558 7.931432 41 H 9.949246 8.987075 6.786375 5.912693 5.499351 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887885 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128124 4.172702 4.686533 4.607345 3.886697 23 C 4.790084 5.656434 6.386698 6.666197 6.162329 24 C 4.884368 5.635038 6.061667 6.220492 5.790631 25 C 6.137227 6.716047 6.954559 7.133722 6.849810 26 C 7.198885 7.755537 8.104098 8.401487 8.147730 27 C 8.404931 8.860956 9.076057 9.369882 9.205004 28 C 8.695307 9.062532 9.054536 9.247633 9.157042 29 C 7.845683 8.196737 8.046622 8.117312 8.028837 30 C 6.539391 6.989630 6.936538 6.983340 6.796691 31 C 10.057152 10.353678 10.262121 10.457781 10.434417 32 H 5.712751 6.406056 7.117409 6.712056 5.849987 33 H 5.494580 6.094566 5.990103 4.894994 3.895451 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720654 37 H 5.621165 6.436073 7.254280 7.636089 7.173250 38 H 7.241254 7.862667 8.394008 8.766159 8.459463 39 H 9.260099 9.711666 9.997709 10.355023 10.196836 40 H 8.343288 8.613569 8.285621 8.266370 8.245391 41 H 5.996363 6.431524 6.234577 6.137953 5.939576 42 H 4.294287 5.224991 5.239458 4.222168 2.925573 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046747 9.484214 10.919358 33 H 5.014044 6.459855 8.786276 8.610979 9.787373 34 H 2.967344 3.102831 4.351225 4.743601 6.085930 35 H 4.877097 5.313055 6.774169 6.362238 7.073223 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033938 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206892 7.345997 43 H 3.050945 4.061717 6.028472 6.063862 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072759 12.192599 12.176359 11.025964 9.778855 34 H 7.005850 8.283812 8.744259 8.033618 6.708533 35 H 8.162874 9.021136 8.927858 7.947534 6.963028 36 H 6.255245 7.311947 7.287594 6.188078 4.900790 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728028 9.736728 8.631438 7.368787 43 H 8.446360 9.647108 9.872853 8.940209 7.632258 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136876 5.622682 6.053741 0.000000 35 H 10.050468 8.158380 6.985639 4.186687 0.000000 36 H 8.601262 6.922394 4.898859 3.975930 5.121001 37 H 6.633199 9.729434 9.759407 5.055987 7.586255 38 H 4.580810 11.775665 11.292001 6.888575 8.508580 39 H 2.671459 14.060662 13.174305 9.059526 9.920917 40 H 2.672927 13.270475 11.201634 8.650058 8.128363 41 H 4.597318 10.792740 8.889347 6.311433 6.307713 42 H 11.037757 5.196472 2.577769 4.780639 6.213938 43 H 11.225313 4.789995 3.559140 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497795 6.335631 4.948827 4.293529 0.000000 41 H 4.081663 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872166 10.704133 8.879250 43 H 3.184679 6.905693 8.509033 10.529493 9.356907 41 42 43 41 H 0.000000 42 H 6.531906 0.000000 43 H 6.980866 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427589440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000007 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2118 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3292 2677. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000664 0.000000087 -0.000000201 2 9 0.000000287 0.000001174 -0.000000164 3 9 0.000000716 -0.000000256 0.000000270 4 8 -0.000000420 -0.000000112 -0.000000102 5 1 -0.000000415 -0.000000109 -0.000000061 6 7 0.000000275 -0.000000417 0.000000156 7 7 -0.000000159 -0.000000361 -0.000000018 8 7 0.000000091 -0.000000483 0.000000157 9 7 -0.000000118 -0.000000082 -0.000000038 10 7 -0.000000009 0.000000053 -0.000000040 11 6 -0.000000070 -0.000000339 0.000000088 12 6 0.000000367 -0.000000575 0.000000221 13 6 0.000000075 -0.000000582 0.000000110 14 6 -0.000000124 -0.000000314 0.000000010 15 6 0.000000335 0.000000186 0.000000060 16 6 0.000000087 0.000000507 -0.000000084 17 6 0.000000371 0.000000742 -0.000000070 18 6 0.000000790 0.000000754 0.000000044 19 6 0.000000969 0.000000337 0.000000164 20 6 0.000000671 0.000000130 0.000000150 21 6 0.000000052 -0.000000188 0.000000084 22 6 -0.000000222 -0.000000020 -0.000000027 23 6 -0.000000694 0.000000181 -0.000000242 24 6 -0.000000393 0.000000039 -0.000000090 25 6 -0.000000308 0.000000056 -0.000000100 26 6 -0.000000598 0.000000180 -0.000000221 27 6 -0.000000541 0.000000172 -0.000000189 28 6 -0.000000156 0.000000047 -0.000000059 29 6 0.000000163 -0.000000052 0.000000040 30 6 0.000000065 -0.000000071 0.000000030 31 6 -0.000000087 0.000000085 0.000000017 32 1 -0.000000214 -0.000000163 -0.000000028 33 1 0.000000623 -0.000000697 0.000000323 34 1 -0.000000169 0.000000530 -0.000000166 35 1 0.000000917 0.000000968 0.000000071 36 1 0.000000273 -0.000000406 0.000000156 37 1 -0.000000961 0.000000275 -0.000000317 38 1 -0.000000884 0.000000261 -0.000000296 39 1 -0.000000748 0.000000264 -0.000000260 40 1 0.000000421 -0.000000142 0.000000149 41 1 0.000000282 -0.000000147 0.000000111 42 1 0.000000313 -0.000000699 0.000000245 43 1 -0.000000185 -0.000000813 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000035 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 33 DE= 2.77D-11 DEPred=-8.59D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00031 0.00290 0.00317 0.00842 0.01102 Eigenvalues --- 0.01336 0.01472 0.01584 0.01669 0.01804 Eigenvalues --- 0.01882 0.01907 0.01981 0.02076 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02227 0.02234 0.02241 0.02250 0.02383 Eigenvalues --- 0.02439 0.02499 0.02540 0.02562 0.02614 Eigenvalues --- 0.02886 0.03818 0.04469 0.05317 0.05657 Eigenvalues --- 0.05860 0.05883 0.06543 0.06709 0.07472 Eigenvalues --- 0.08259 0.08447 0.09292 0.10558 0.12594 Eigenvalues --- 0.13203 0.14638 0.15810 0.15922 0.15999 Eigenvalues --- 0.15999 0.16003 0.16011 0.16027 0.16044 Eigenvalues --- 0.16523 0.17830 0.18840 0.19558 0.21093 Eigenvalues --- 0.22062 0.22577 0.22747 0.22966 0.23789 Eigenvalues --- 0.23969 0.24142 0.24387 0.24510 0.24991 Eigenvalues --- 0.25037 0.25557 0.25893 0.26798 0.27869 Eigenvalues --- 0.29132 0.30169 0.30812 0.32001 0.32909 Eigenvalues --- 0.33338 0.34196 0.34382 0.34967 0.35041 Eigenvalues --- 0.35304 0.35342 0.35376 0.35435 0.35460 Eigenvalues --- 0.35476 0.35630 0.35655 0.35780 0.35864 Eigenvalues --- 0.35971 0.36220 0.36530 0.40503 0.42245 Eigenvalues --- 0.42730 0.43271 0.45273 0.46074 0.46161 Eigenvalues --- 0.46904 0.47739 0.48670 0.48914 0.49754 Eigenvalues --- 0.51101 0.51217 0.51714 0.52670 0.53572 Eigenvalues --- 0.54690 0.56317 0.57797 0.58804 0.61044 Eigenvalues --- 0.64852 0.67796 1.33276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.76366161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52035 0.47965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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=-3.270859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298334 7.287581 2 9 0 -1.138056 7.910577 3.752467 3 9 0 3.818688 9.714058 3.890298 4 8 0 3.131790 5.688420 4.876426 5 1 0 3.392932 5.428576 3.966930 6 7 0 5.362011 7.361404 0.982706 7 7 0 4.546647 5.968700 2.548572 8 7 0 5.013006 7.103285 3.124368 9 7 0 2.002964 7.549960 8.467924 10 7 0 -0.396933 9.351702 15.462540 11 6 0 4.776052 6.175419 1.265685 12 6 0 5.488620 7.918871 2.171549 13 6 0 4.923094 7.276433 4.564231 14 6 0 3.513662 7.003140 5.051568 15 6 0 2.371907 8.053204 4.904680 16 6 0 1.031609 7.535112 4.535054 17 6 0 0.075975 8.370232 4.094176 18 6 0 0.272276 9.802958 4.216021 19 6 0 1.549427 10.217245 4.189904 20 6 0 2.586970 9.407345 4.364587 21 6 0 3.010208 7.632043 6.282842 22 6 0 2.259039 6.940580 7.350211 23 6 0 1.041818 5.497515 8.870143 24 6 0 1.310587 6.747816 9.347474 25 6 0 0.937085 7.290388 10.666672 26 6 0 0.276707 6.508468 11.620254 27 6 0 -0.068642 7.033709 12.852560 28 6 0 0.244929 8.362049 13.155130 29 6 0 0.905575 9.152201 12.211248 30 6 0 1.246225 8.617251 10.980719 31 6 0 -0.110361 8.910290 14.432081 32 1 0 4.511035 5.444718 0.515182 33 1 0 5.902968 8.892661 2.386249 34 1 0 0.828071 6.477927 4.636201 35 1 0 -0.575461 10.420216 4.506572 36 1 0 3.610376 8.438047 6.691616 37 1 0 0.516742 4.688294 9.354600 38 1 0 0.028885 5.475507 11.404427 39 1 0 -0.579947 6.420429 13.585457 40 1 0 1.148396 10.182069 12.446472 41 1 0 1.757919 9.222405 10.243115 42 1 0 5.251694 8.282831 4.804687 43 1 0 5.584096 6.553607 5.049821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218318 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170703 4.307261 0.981273 0.000000 6 N 7.589866 7.086891 4.046099 4.788926 4.064319 7 N 5.581873 6.126671 4.044485 2.738481 1.906445 8 N 5.633505 6.235527 2.971393 2.934369 2.477742 9 N 2.563391 5.677287 5.379111 4.199814 5.166355 10 N 9.356828 11.821672 12.321508 11.744672 12.724112 11 C 6.830276 6.646166 4.508559 3.997276 3.125304 12 C 6.898490 6.812650 2.994239 4.224444 3.717106 13 C 4.677972 6.148059 2.759694 2.414129 2.472396 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968256 16 C 3.604550 2.336849 3.596015 2.817368 3.214982 17 C 4.710564 1.342356 3.981875 4.140294 4.435283 18 C 5.629576 2.405208 3.562448 5.053946 5.379197 19 C 5.814372 3.568562 2.343610 4.846178 5.136106 20 C 5.124512 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042312 4.700604 2.906752 3.875365 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217071 6.698503 4.942608 5.918345 25 C 3.991265 7.245487 7.752230 6.396091 7.374556 26 C 4.710633 8.116005 9.087005 7.369070 8.333690 27 C 6.084305 9.204577 10.130042 8.698924 9.670231 28 C 6.771847 9.514544 10.021816 9.166198 10.145846 29 C 6.299675 8.790281 8.834032 8.411505 9.381956 30 C 4.983756 7.644071 7.621983 7.028214 7.998077 31 C 8.202167 10.775424 11.278860 10.592570 11.572155 32 H 7.343925 6.962234 5.486166 4.580629 3.628359 33 H 7.404249 7.239272 2.698347 4.914017 4.560561 34 H 3.022839 2.588267 4.469084 2.447070 2.850890 35 H 6.247370 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281361 6.152030 38 H 4.437069 8.114420 9.422848 7.231054 8.163049 39 H 6.782660 9.960909 11.144150 9.495264 10.453879 40 H 7.123322 9.272177 8.975389 9.023986 9.976786 41 H 4.913297 7.227453 6.696774 6.570990 7.513781 42 H 5.279101 6.486497 2.222166 3.351135 3.507650 43 H 4.676417 6.979385 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149265 0.000000 10 N 15.709624 14.235668 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206264 14.606272 13 C 3.609320 2.432028 1.453021 4.882703 12.303762 14 C 4.483345 2.898640 2.443800 3.775276 11.366478 15 C 4.980079 3.824382 3.323742 3.617469 10.991859 16 C 5.603725 4.330733 4.245943 4.051076 11.169184 17 C 6.216200 5.305012 5.188444 4.849310 11.420448 18 C 6.505452 5.979312 5.563673 5.113704 11.275445 19 C 5.742625 5.452287 4.777917 5.061775 11.472132 20 C 4.829476 4.354598 3.568261 4.541841 11.492229 21 C 5.804796 4.367164 3.777134 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243486 7.166782 2.301763 7.770744 24 C 9.314498 7.569952 7.249918 1.377109 6.862206 25 C 10.647263 8.982168 8.575226 2.457228 5.387853 26 C 11.821389 10.040874 9.745071 3.741904 4.827104 27 C 13.057289 11.340516 10.975687 4.876792 3.506118 28 C 13.242119 11.693244 11.177443 5.071496 2.591436 29 C 12.212572 10.805526 10.180394 4.217097 3.508166 30 C 10.884719 9.434443 8.843245 2.833002 4.829710 31 C 14.602452 13.098033 12.545060 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522013 34 H 5.889411 4.294801 4.493372 4.148702 11.268044 35 H 7.551657 7.062984 6.644056 5.529825 11.009398 36 H 6.067869 4.913155 4.058844 2.554945 9.686196 37 H 10.035475 8.012589 8.053842 3.344276 7.738805 38 H 11.857955 9.953872 9.800536 4.101633 5.628009 39 H 13.965014 12.177801 11.881994 5.842637 3.485584 40 H 12.535095 11.281356 10.550627 4.846352 3.489157 41 H 10.109796 8.807360 8.109427 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950823 12.109471 43 H 4.152503 2.770318 2.082225 5.049817 12.329913 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748503 4.147524 2.688463 1.558145 0.000000 16 C 5.153484 5.059484 3.900182 2.590438 1.483726 17 C 5.908323 5.761679 4.991183 3.821418 2.455346 18 C 6.492112 5.910998 5.304214 4.363909 2.818570 19 C 5.941256 4.987336 4.491116 3.864086 2.422902 20 C 4.984036 3.929955 3.168299 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869323 2.619494 2.689106 23 C 8.498932 8.396915 6.063804 4.791496 4.901589 24 C 8.812060 8.385776 6.017396 4.834619 4.750669 25 C 10.215644 9.658085 7.288913 6.184712 5.986748 26 C 11.294783 10.882615 8.483285 7.339633 7.202430 27 C 12.588225 12.072725 9.678467 8.584248 8.376422 28 C 12.910125 12.179153 9.842120 8.843018 8.525804 29 C 11.985289 11.104997 8.839447 7.917171 7.532851 30 C 10.620928 9.802405 7.515881 6.549921 6.205123 31 C 14.307709 13.514887 11.197304 10.235468 9.882693 32 H 1.080469 3.133793 4.463158 4.899207 5.536043 33 H 3.147857 1.079836 2.883739 4.047592 4.417644 34 H 5.199850 5.465488 4.172769 2.767811 2.221938 35 H 7.560445 6.962911 6.334098 5.356711 3.801080 36 H 5.993247 4.922231 2.756508 2.181300 2.207951 37 H 9.261955 9.314099 7.004429 5.732026 5.879290 38 H 11.216932 11.001127 8.601447 7.405144 7.374346 39 H 13.435905 13.013460 10.601826 9.482850 9.313177 40 H 12.418660 11.381285 9.209819 8.389557 7.931435 41 H 9.949246 8.987075 6.786373 5.912692 5.499354 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059666 3.632842 2.647740 22 C 3.128124 4.172701 4.686531 4.607344 3.886697 23 C 4.790084 5.656432 6.386696 6.666195 6.162329 24 C 4.884368 5.635038 6.061666 6.220492 5.790632 25 C 6.137228 6.716047 6.954558 7.133722 6.849811 26 C 7.198884 7.755534 8.104094 8.401485 8.147730 27 C 8.404931 8.860954 9.076055 9.369881 9.205005 28 C 8.695309 9.062533 9.054537 9.247635 9.157044 29 C 7.845687 8.196742 8.046627 8.117316 8.028840 30 C 6.539395 6.989634 6.936542 6.983344 6.796695 31 C 10.057155 10.353680 10.262122 10.457783 10.434419 32 H 5.712751 6.406058 7.117412 6.712058 5.849988 33 H 5.494583 6.094570 5.990108 4.894999 3.895454 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697515 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173250 38 H 7.241251 7.862661 8.394001 8.766155 8.459462 39 H 9.260098 9.711662 9.997705 10.355021 10.196836 40 H 8.343294 8.613576 8.285628 8.266376 8.245396 41 H 5.996369 6.431531 6.234584 6.137959 5.939581 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014045 6.459857 8.786278 8.610980 9.787374 34 H 2.967344 3.102832 4.351225 4.743602 6.085931 35 H 4.877096 5.313053 6.774166 6.362235 7.073221 36 H 1.084869 2.121854 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345996 43 H 3.050944 4.061717 6.028472 6.063861 7.327112 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192600 12.176360 11.025965 9.778856 34 H 7.005849 8.283812 8.744262 8.033622 6.708537 35 H 8.162869 9.021132 8.927858 7.947538 6.963032 36 H 6.255246 7.311948 7.287594 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728028 9.736727 8.631436 7.368785 43 H 8.446360 9.647107 9.872851 8.940205 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136879 5.622682 6.053743 0.000000 35 H 10.050469 8.158383 6.985645 4.186687 0.000000 36 H 8.601262 6.922395 4.898861 3.975931 5.121000 37 H 6.633199 9.729433 9.759408 5.055987 7.586252 38 H 4.580809 11.775665 11.292003 6.888572 8.508572 39 H 2.671459 14.060661 13.174307 9.059525 9.920910 40 H 2.672927 13.270476 11.201634 8.650064 8.128371 41 H 4.597317 10.792741 8.889348 6.311439 6.307721 42 H 11.037756 5.196472 2.577769 4.780639 6.213937 43 H 11.225311 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249333 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497794 6.335632 4.948827 4.293529 0.000000 41 H 4.081661 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872168 10.704134 8.879247 43 H 3.184678 6.905692 8.509035 10.529493 9.356901 41 42 43 41 H 0.000000 42 H 6.531903 0.000000 43 H 6.980860 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427009499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3308 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2791 122. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000672 0.000000083 -0.000000201 2 9 0.000000286 0.000001176 -0.000000178 3 9 0.000000796 -0.000000223 0.000000289 4 8 -0.000000412 -0.000000106 -0.000000108 5 1 -0.000000432 -0.000000126 -0.000000086 6 7 0.000000262 -0.000000401 0.000000155 7 7 -0.000000158 -0.000000379 0.000000002 8 7 0.000000084 -0.000000483 0.000000125 9 7 -0.000000118 -0.000000093 -0.000000017 10 7 -0.000000006 0.000000040 -0.000000094 11 6 -0.000000084 -0.000000314 0.000000102 12 6 0.000000384 -0.000000580 0.000000217 13 6 0.000000066 -0.000000606 0.000000153 14 6 -0.000000089 -0.000000281 0.000000023 15 6 0.000000320 0.000000122 0.000000034 16 6 0.000000101 0.000000491 -0.000000040 17 6 0.000000368 0.000000818 -0.000000063 18 6 0.000000795 0.000000725 0.000000067 19 6 0.000000888 0.000000389 0.000000170 20 6 0.000000630 0.000000066 0.000000125 21 6 0.000000058 -0.000000199 0.000000050 22 6 -0.000000195 -0.000000025 -0.000000025 23 6 -0.000000690 0.000000180 -0.000000224 24 6 -0.000000387 0.000000058 -0.000000100 25 6 -0.000000304 0.000000051 -0.000000099 26 6 -0.000000531 0.000000161 -0.000000242 27 6 -0.000000514 0.000000043 -0.000000200 28 6 -0.000000146 0.000000032 -0.000000120 29 6 0.000000161 0.000000028 -0.000000067 30 6 0.000000026 -0.000000089 -0.000000018 31 6 -0.000000143 0.000000173 0.000000239 32 1 -0.000000222 -0.000000165 -0.000000028 33 1 0.000000628 -0.000000695 0.000000324 34 1 -0.000000172 0.000000552 -0.000000159 35 1 0.000000944 0.000000954 0.000000041 36 1 0.000000250 -0.000000389 0.000000148 37 1 -0.000000965 0.000000277 -0.000000322 38 1 -0.000000841 0.000000254 -0.000000269 39 1 -0.000000721 0.000000245 -0.000000215 40 1 0.000000375 -0.000000106 0.000000146 41 1 0.000000237 -0.000000133 0.000000103 42 1 0.000000313 -0.000000708 0.000000233 43 1 -0.000000171 -0.000000819 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000040 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 34 DE= -2.50D-11 DEPred=-3.27D-12 R= 7.65D+00 Trust test= 7.65D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00168 0.00312 0.00842 0.01121 Eigenvalues --- 0.01346 0.01469 0.01546 0.01665 0.01805 Eigenvalues --- 0.01879 0.01898 0.01983 0.02085 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02223 0.02234 0.02243 0.02247 0.02386 Eigenvalues --- 0.02433 0.02493 0.02539 0.02559 0.02614 Eigenvalues --- 0.02870 0.03793 0.04443 0.05302 0.05675 Eigenvalues --- 0.05866 0.05882 0.06514 0.06685 0.07468 Eigenvalues --- 0.08249 0.08408 0.09291 0.10459 0.12109 Eigenvalues --- 0.13164 0.14305 0.15817 0.15916 0.15997 Eigenvalues --- 0.15999 0.16003 0.16011 0.16025 0.16044 Eigenvalues --- 0.16534 0.17769 0.18795 0.19423 0.21066 Eigenvalues --- 0.22052 0.22584 0.22697 0.22964 0.23791 Eigenvalues --- 0.23897 0.24163 0.24378 0.24514 0.24991 Eigenvalues --- 0.25034 0.25512 0.25891 0.26790 0.27852 Eigenvalues --- 0.29120 0.30166 0.30818 0.31980 0.32837 Eigenvalues --- 0.33328 0.34173 0.34381 0.34937 0.35013 Eigenvalues --- 0.35291 0.35326 0.35365 0.35436 0.35455 Eigenvalues --- 0.35475 0.35632 0.35654 0.35772 0.35863 Eigenvalues --- 0.35970 0.36222 0.36547 0.40463 0.42256 Eigenvalues --- 0.42725 0.43195 0.44560 0.46054 0.46175 Eigenvalues --- 0.46893 0.47700 0.48604 0.48879 0.49437 Eigenvalues --- 0.50984 0.51140 0.51711 0.52664 0.53528 Eigenvalues --- 0.54657 0.56244 0.57734 0.58818 0.61017 Eigenvalues --- 0.64871 0.67471 1.32447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.65468374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51295 0.48705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 -0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 -0.00000 -0.00000 2.15777 A11 2.12554 -0.00000 -0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 -0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 -0.00000 0.00000 0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 0.00000 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3.06643 D55 -2.46765 -0.00000 -0.00000 -0.00001 -0.00001 -2.46766 D56 0.51697 -0.00000 -0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 -0.00000 -0.00000 -0.00001 -0.00001 1.25107 D58 -2.04749 0.00000 -0.00000 -0.00000 -0.00001 -2.04749 D59 -0.19821 0.00000 -0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03764 D63 3.13711 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 -0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 0.00000 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0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000007 0.000004 NO Predicted change in Energy=-4.039702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674422 5.298331 7.287584 2 9 0 -1.138051 7.910582 3.752467 3 9 0 3.818696 9.714060 3.890311 4 8 0 3.131790 5.688420 4.876425 5 1 0 3.392934 5.428574 3.966931 6 7 0 5.361991 7.361408 0.982702 7 7 0 4.546652 5.968693 2.548572 8 7 0 5.013004 7.103283 3.124366 9 7 0 2.002968 7.549958 8.467926 10 7 0 -0.396944 9.351705 15.462535 11 6 0 4.776046 6.175417 1.265684 12 6 0 5.488603 7.918875 2.171544 13 6 0 4.923096 7.276430 4.564230 14 6 0 3.513665 7.003138 5.051569 15 6 0 2.371910 8.053206 4.904684 16 6 0 1.031612 7.535115 4.535058 17 6 0 0.075980 8.370236 4.094177 18 6 0 0.272283 9.802962 4.216021 19 6 0 1.549434 10.217249 4.189906 20 6 0 2.586975 9.407346 4.364592 21 6 0 3.010213 7.632040 6.282843 22 6 0 2.259044 6.940578 7.350213 23 6 0 1.041823 5.497512 8.870145 24 6 0 1.310591 6.747814 9.347476 25 6 0 0.937086 7.290387 10.666673 26 6 0 0.276709 6.508467 11.620254 27 6 0 -0.068643 7.033708 12.852559 28 6 0 0.244924 8.362049 13.155128 29 6 0 0.905569 9.152203 12.211245 30 6 0 1.246222 8.617251 10.980718 31 6 0 -0.110370 8.910293 14.432078 32 1 0 4.511031 5.444714 0.515181 33 1 0 5.902942 8.892668 2.386242 34 1 0 0.828072 6.477931 4.636206 35 1 0 -0.575454 10.420221 4.506569 36 1 0 3.610383 8.438044 6.691618 37 1 0 0.516747 4.688291 9.354602 38 1 0 0.028891 5.475505 11.404429 39 1 0 -0.579947 6.420428 13.585456 40 1 0 1.148387 10.182072 12.446467 41 1 0 1.757916 9.222405 10.243113 42 1 0 5.251698 8.282827 4.804686 43 1 0 5.584098 6.553602 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969761 5.276446 0.000000 4 O 2.844253 4.942957 4.201195 0.000000 5 H 3.741254 5.170705 4.307266 0.981273 0.000000 6 N 7.589861 7.086871 4.046100 4.788921 4.064315 7 N 5.581874 6.126675 4.044497 2.738483 1.906446 8 N 5.633504 6.235521 2.971397 2.934368 2.477740 9 N 2.563391 5.677288 5.379105 4.199814 5.166356 10 N 9.356828 11.821665 12.321497 11.744673 12.724113 11 C 6.830273 6.646159 4.508568 3.997274 3.125302 12 C 6.898485 6.812631 2.994235 4.224439 3.717102 13 C 4.677971 6.148057 2.759693 2.414129 2.472394 14 C 3.359903 4.914222 2.964905 1.380213 1.915794 15 C 3.708643 3.696995 2.424991 2.484034 2.968259 16 C 3.604553 2.336849 3.596017 2.817367 3.214985 17 C 4.710570 1.342356 3.981877 4.140292 4.435285 18 C 5.629582 2.405208 3.562448 5.053945 5.379199 19 C 5.814377 3.568563 2.343610 4.846178 5.136109 20 C 5.124513 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867082 3.273021 2.402177 3.219502 22 C 1.744328 5.042315 4.700600 2.906752 3.875366 23 C 1.715912 6.063446 7.091477 4.511563 5.438196 24 C 2.544903 6.217073 6.698497 4.942608 5.918345 25 C 3.991265 7.245486 7.752222 6.396091 7.374556 26 C 4.710633 8.116006 9.086998 7.369070 8.333690 27 C 6.084305 9.204576 10.130034 8.698924 9.670231 28 C 6.771847 9.514540 10.021807 9.166199 10.145847 29 C 6.299675 8.790275 8.834021 8.411505 9.381956 30 C 4.983756 7.644066 7.621974 7.028215 7.998077 31 C 8.202167 10.775418 11.278850 10.592571 11.572156 32 H 7.343924 6.962231 5.486178 4.580628 3.628357 33 H 7.404242 7.239244 2.698331 4.914011 4.560556 34 H 3.022841 2.588267 4.469086 2.447069 2.850894 35 H 6.247379 2.680200 4.492994 6.022490 6.399676 36 H 3.736431 5.609318 3.085277 3.329325 4.065478 37 H 2.446410 6.671239 8.125251 5.281361 6.152029 38 H 4.437069 8.114424 9.422842 7.231055 8.163049 39 H 6.782660 9.960909 11.144143 9.495265 10.453879 40 H 7.123322 9.272168 8.975377 9.023986 9.976787 41 H 4.913297 7.227447 6.696763 6.570991 7.513781 42 H 5.279100 6.486496 2.222163 3.351135 3.507648 43 H 4.676416 6.979384 3.801263 2.606227 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633963 6.149266 0.000000 10 N 15.709621 14.235671 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206260 14.606270 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483341 2.898643 2.443800 3.775276 11.366479 15 C 4.980072 3.824389 3.323742 3.617467 10.991855 16 C 5.603712 4.330740 4.245941 4.051074 11.169177 17 C 6.216182 5.305017 5.188440 4.849311 11.420442 18 C 6.505434 5.979317 5.563669 5.113706 11.275441 19 C 5.742611 5.452294 4.777915 5.061777 11.472128 20 C 4.829468 4.354606 3.568261 4.541839 11.492223 21 C 5.804791 4.367167 3.777133 2.407460 9.941464 22 C 7.095813 5.406797 5.046637 1.298538 8.870038 23 C 9.184210 7.243488 7.166781 2.301763 7.770744 24 C 9.314493 7.569954 7.249918 1.377109 6.862206 25 C 10.647259 8.982171 8.575226 2.457228 5.387853 26 C 11.821384 10.040875 9.745071 3.741904 4.827104 27 C 13.057285 11.340518 10.975688 4.876792 3.506118 28 C 13.242115 11.693247 11.177444 5.071496 2.591436 29 C 12.212568 10.805529 10.180396 4.217097 3.508166 30 C 10.884715 9.434446 8.843246 2.833002 4.829710 31 C 14.602448 13.098036 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348439 14.522008 34 H 5.889401 4.294808 4.493371 4.148698 11.268036 35 H 7.551638 7.062989 6.644052 5.529830 11.009395 36 H 6.067866 4.913157 4.058844 2.554946 9.686198 37 H 10.035469 8.012590 8.053841 3.344276 7.738805 38 H 11.857951 9.953874 9.800536 4.101633 5.628009 39 H 13.965010 12.177803 11.881995 5.842637 3.485584 40 H 12.535092 11.281360 10.550629 4.846352 3.489158 41 H 10.109792 8.807363 8.109429 2.451208 5.648230 42 H 3.933032 3.307923 2.066827 4.950825 12.109476 43 H 4.152506 2.770313 2.082224 5.049820 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610194 1.516141 0.000000 15 C 4.748503 4.147515 2.688464 1.558146 0.000000 16 C 5.153482 5.059471 3.900181 2.590438 1.483725 17 C 5.908318 5.761661 4.991181 3.821417 2.455346 18 C 6.492107 5.910979 5.304213 4.363910 2.818570 19 C 5.941255 4.987320 4.491116 3.864087 2.422903 20 C 4.984038 3.929944 3.168299 2.666628 1.473652 21 C 5.514691 4.809104 2.595999 1.471400 1.576113 22 C 6.628896 6.181078 3.869324 2.619494 2.689105 23 C 8.498929 8.396910 6.063805 4.791496 4.901589 24 C 8.812059 8.385772 6.017397 4.834619 4.750667 25 C 10.215643 9.658081 7.288915 6.184712 5.986746 26 C 11.294781 10.882611 8.483287 7.339633 7.202428 27 C 12.588223 12.072721 9.678470 8.584248 8.376419 28 C 12.910124 12.179150 9.842123 8.843018 8.525800 29 C 11.985289 11.104994 8.839450 7.917171 7.532847 30 C 10.620927 9.802401 7.515885 6.549921 6.205119 31 C 14.307709 13.514884 11.197308 10.235468 9.882689 32 H 1.080469 3.133793 4.463157 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047584 4.417628 34 H 5.199850 5.465477 4.172769 2.767811 2.221938 35 H 7.560440 6.962892 6.334098 5.356713 3.801081 36 H 5.993247 4.922227 2.756509 2.181300 2.207951 37 H 9.261953 9.314094 7.004430 5.732026 5.879289 38 H 11.216930 11.001122 8.601448 7.405144 7.374345 39 H 13.435903 13.013456 10.601828 9.482850 9.313175 40 H 12.418660 11.381282 9.209824 8.389558 7.931430 41 H 9.949246 8.987071 6.786376 5.912693 5.499349 42 H 4.146319 2.668712 1.085649 2.172398 2.890658 43 H 3.887883 3.187091 1.093252 2.118674 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641782 3.734289 4.059669 3.632845 2.647740 22 C 3.128124 4.172704 4.686536 4.607348 3.886697 23 C 4.790084 5.656436 6.386701 6.666199 6.162329 24 C 4.884366 5.635039 6.061669 6.220494 5.790630 25 C 6.137224 6.716046 6.954560 7.133722 6.849808 26 C 7.198881 7.755535 8.104097 8.401486 8.147727 27 C 8.404927 8.860953 9.076056 9.369881 9.205001 28 C 8.695303 9.062529 9.054535 9.247632 9.157038 29 C 7.845680 8.196736 8.046623 8.117312 8.028834 30 C 6.539389 6.989630 6.936540 6.983341 6.796689 31 C 10.057148 10.353675 10.262119 10.457780 10.434414 32 H 5.712753 6.406057 7.117410 6.712060 5.849993 33 H 5.494563 6.094544 5.990080 4.894972 3.895434 34 H 1.081341 2.107192 3.397247 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480817 4.386718 4.374299 3.697518 2.720654 37 H 5.621165 6.436075 7.254284 7.636092 7.173250 38 H 7.241250 7.862664 8.394006 8.766158 8.459461 39 H 9.260095 9.711662 9.997707 10.355022 10.196833 40 H 8.343285 8.613568 8.285622 8.266370 8.245389 41 H 5.996362 6.431525 6.234580 6.137955 5.939575 42 H 4.294287 5.224990 5.239458 4.222168 2.925573 43 H 4.685453 5.878160 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046745 9.484214 10.919358 33 H 5.014037 6.459849 8.786271 8.610973 9.787368 34 H 2.967343 3.102830 4.351223 4.743598 6.085926 35 H 4.877101 5.313060 6.774175 6.362242 7.073226 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206893 7.345999 43 H 3.050945 4.061718 6.028473 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655723 12.788383 11.412775 33 H 11.072755 12.192595 12.176355 11.025959 9.778850 34 H 7.005845 8.283806 8.744254 8.033613 6.708529 35 H 8.162875 9.021136 8.927859 7.947536 6.963032 36 H 6.255246 7.311949 7.287595 6.188079 4.900791 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728031 9.736731 8.631440 7.368789 43 H 8.446364 9.647112 9.872858 8.940213 7.632260 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463372 4.162533 0.000000 34 H 10.136871 5.622684 6.053727 0.000000 35 H 10.050468 8.158381 6.985616 4.186687 0.000000 36 H 8.601264 6.922396 4.898854 3.975929 5.121006 37 H 6.633199 9.729431 9.759402 5.055985 7.586260 38 H 4.580810 11.775664 11.291997 6.888570 8.508580 39 H 2.671459 14.060660 13.174302 9.059520 9.920915 40 H 2.672927 13.270476 11.201629 8.650054 8.128366 41 H 4.597318 10.792741 8.889342 6.311431 6.307719 42 H 11.037760 5.196472 2.577770 4.780638 6.213939 43 H 11.225318 4.789992 3.559147 4.774576 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249334 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497796 6.335632 4.948827 4.293529 0.000000 41 H 4.081664 4.784156 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872169 10.704137 8.879252 43 H 3.184679 6.905693 8.509037 10.529498 9.356910 41 42 43 41 H 0.000000 42 H 6.531907 0.000000 43 H 6.980867 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428779209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1160 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1186 248. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000641 0.000000088 -0.000000204 2 9 0.000000336 0.000001206 -0.000000154 3 9 0.000000835 -0.000000226 0.000000200 4 8 -0.000000386 -0.000000104 -0.000000012 5 1 -0.000000424 -0.000000129 -0.000000171 6 7 0.000000328 -0.000000443 0.000000250 7 7 -0.000000255 -0.000000334 -0.000000001 8 7 0.000000068 -0.000000482 0.000000173 9 7 -0.000000103 -0.000000071 -0.000000048 10 7 -0.000000048 0.000000108 0.000000091 11 6 -0.000000044 -0.000000288 0.000000026 12 6 0.000000407 -0.000000592 0.000000134 13 6 0.000000061 -0.000000593 0.000000139 14 6 -0.000000197 -0.000000235 0.000000082 15 6 0.000000353 0.000000062 0.000000029 16 6 0.000000101 0.000000497 -0.000000088 17 6 0.000000343 0.000000709 -0.000000078 18 6 0.000000831 0.000000847 0.000000055 19 6 0.000000803 0.000000302 0.000000194 20 6 0.000000613 0.000000107 0.000000205 21 6 0.000000103 -0.000000167 0.000000050 22 6 -0.000000273 -0.000000031 -0.000000029 23 6 -0.000000726 0.000000146 -0.000000248 24 6 -0.000000367 0.000000046 -0.000000107 25 6 -0.000000316 0.000000038 -0.000000106 26 6 -0.000000601 0.000000172 -0.000000148 27 6 -0.000000497 0.000000232 -0.000000171 28 6 -0.000000164 0.000000075 -0.000000035 29 6 0.000000091 -0.000000113 0.000000078 30 6 0.000000045 0.000000006 0.000000055 31 6 -0.000000008 -0.000000023 -0.000000229 32 1 -0.000000226 -0.000000175 -0.000000021 33 1 0.000000638 -0.000000715 0.000000321 34 1 -0.000000168 0.000000563 -0.000000172 35 1 0.000000944 0.000000931 0.000000055 36 1 0.000000265 -0.000000411 0.000000167 37 1 -0.000000959 0.000000288 -0.000000310 38 1 -0.000000852 0.000000253 -0.000000292 39 1 -0.000000716 0.000000263 -0.000000264 40 1 0.000000399 -0.000000149 0.000000133 41 1 0.000000262 -0.000000148 0.000000099 42 1 0.000000326 -0.000000699 0.000000238 43 1 -0.000000179 -0.000000810 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001206 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000025 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 35 DE= 1.00D-11 DEPred=-4.04D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00252 0.00307 0.00824 0.01109 Eigenvalues --- 0.01306 0.01469 0.01568 0.01672 0.01805 Eigenvalues --- 0.01883 0.01903 0.01971 0.02070 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02230 0.02235 0.02242 0.02251 0.02376 Eigenvalues --- 0.02435 0.02492 0.02539 0.02561 0.02615 Eigenvalues --- 0.02875 0.03804 0.04461 0.05278 0.05668 Eigenvalues --- 0.05856 0.05875 0.06489 0.06697 0.07466 Eigenvalues --- 0.08261 0.08438 0.09289 0.10510 0.12570 Eigenvalues --- 0.13180 0.14540 0.15804 0.15928 0.15997 Eigenvalues --- 0.15998 0.16003 0.16012 0.16026 0.16045 Eigenvalues --- 0.16521 0.17800 0.18825 0.19516 0.21074 Eigenvalues --- 0.22060 0.22531 0.22706 0.22962 0.23797 Eigenvalues --- 0.23959 0.24153 0.24385 0.24522 0.24990 Eigenvalues --- 0.25037 0.25538 0.25895 0.26802 0.27893 Eigenvalues --- 0.29115 0.30148 0.30818 0.31959 0.32898 Eigenvalues --- 0.33330 0.34217 0.34383 0.34961 0.35025 Eigenvalues --- 0.35296 0.35335 0.35368 0.35436 0.35457 Eigenvalues --- 0.35475 0.35626 0.35649 0.35767 0.35866 Eigenvalues --- 0.35970 0.36211 0.36526 0.40489 0.42262 Eigenvalues --- 0.42730 0.43267 0.45272 0.46055 0.46172 Eigenvalues --- 0.46896 0.47723 0.48664 0.48926 0.49741 Eigenvalues --- 0.51095 0.51170 0.51708 0.52678 0.53540 Eigenvalues --- 0.54665 0.56298 0.57724 0.58806 0.60947 Eigenvalues --- 0.64836 0.67837 1.32852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.78528414D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.22907520D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A26 2.03767 -0.00000 0.00000 0.00000 0.00000 2.03767 A27 2.14943 0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A31 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 -0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A34 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A35 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A37 2.01703 -0.00000 0.00000 -0.00000 -0.00000 2.01703 A38 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06810 A39 2.17864 0.00000 0.00000 0.00000 0.00000 2.17864 A40 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A42 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A43 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A44 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1.17155 D23 2.23416 0.00000 0.00000 0.00001 0.00001 2.23418 D24 0.08249 0.00000 0.00000 0.00001 0.00001 0.08250 D25 -1.98995 0.00000 0.00000 0.00001 0.00001 -1.98994 D26 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D27 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12877 D28 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D29 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D30 1.14014 -0.00000 0.00000 0.00000 0.00000 1.14014 D31 -1.37352 -0.00000 0.00000 -0.00000 -0.00000 -1.37352 D32 -2.68108 -0.00000 0.00000 0.00000 0.00000 -2.68108 D33 -3.03255 0.00000 0.00000 0.00000 0.00000 -3.03255 D34 0.73698 0.00000 0.00000 -0.00000 -0.00000 0.73698 D35 -0.57059 -0.00000 0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93417 0.00000 0.00000 0.00000 0.00000 -0.93417 D37 2.83536 0.00000 0.00000 -0.00000 -0.00000 2.83536 D38 1.52780 -0.00000 0.00000 -0.00000 -0.00000 1.52780 D39 -0.04784 0.00000 0.00000 0.00000 0.00000 -0.04784 D40 -2.56730 0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 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0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03764 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 0.00000 0.00000 -0.12202 D76 2.99480 0.00000 0.00000 -0.00000 -0.00000 2.99480 D77 1.21134 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.847604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674417 5.298332 7.287582 2 9 0 -1.138054 7.910589 3.752470 3 9 0 3.818696 9.714057 3.890303 4 8 0 3.131786 5.688420 4.876424 5 1 0 3.392926 5.428575 3.966928 6 7 0 5.362007 7.361402 0.982705 7 7 0 4.546642 5.968698 2.548570 8 7 0 5.013005 7.103282 3.124367 9 7 0 2.002965 7.549958 8.467924 10 7 0 -0.396941 9.351704 15.462536 11 6 0 4.776046 6.175419 1.265682 12 6 0 5.488620 7.918868 2.171548 13 6 0 4.923094 7.276427 4.564230 14 6 0 3.513662 7.003137 5.051568 15 6 0 2.371910 8.053206 4.904682 16 6 0 1.031610 7.535118 4.535056 17 6 0 0.075979 8.370241 4.094179 18 6 0 0.272284 9.802966 4.216025 19 6 0 1.549436 10.217250 4.189908 20 6 0 2.586976 9.407346 4.364590 21 6 0 3.010211 7.632040 6.282842 22 6 0 2.259040 6.940579 7.350211 23 6 0 1.041819 5.497513 8.870143 24 6 0 1.310588 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666672 26 6 0 0.276724 6.508461 11.620261 27 6 0 -0.068627 7.033702 12.852566 28 6 0 0.244925 8.362049 13.155128 29 6 0 0.905554 9.152207 12.211238 30 6 0 1.246206 8.617256 10.980711 31 6 0 -0.110368 8.910292 14.432078 32 1 0 4.511027 5.444719 0.515178 33 1 0 5.902970 8.892656 2.386249 34 1 0 0.828069 6.477933 4.636203 35 1 0 -0.575451 10.420226 4.506577 36 1 0 3.610382 8.438042 6.691617 37 1 0 0.516741 4.688293 9.354600 38 1 0 0.028920 5.475495 11.404441 39 1 0 -0.579918 6.420418 13.585469 40 1 0 1.148359 10.182080 12.446456 41 1 0 1.757887 9.222415 10.243101 42 1 0 5.251697 8.282824 4.804687 43 1 0 5.584095 6.553598 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170703 4.307262 0.981273 0.000000 6 N 7.589866 7.086889 4.046099 4.788926 4.064319 7 N 5.581873 6.126670 4.044486 2.738481 1.906445 8 N 5.633505 6.235525 2.971393 2.934369 2.477742 9 N 2.563391 5.677285 5.379110 4.199814 5.166355 10 N 9.356828 11.821663 12.321505 11.744672 12.724112 11 C 6.830275 6.646165 4.508560 3.997276 3.125304 12 C 6.898490 6.812648 2.994239 4.224443 3.717106 13 C 4.677971 6.148059 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968256 16 C 3.604554 2.336849 3.596016 2.817368 3.214982 17 C 4.710568 1.342356 3.981876 4.140293 4.435283 18 C 5.629580 2.405208 3.562448 5.053946 5.379197 19 C 5.814375 3.568562 2.343610 4.846178 5.136106 20 C 5.124514 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273024 2.402177 3.219501 22 C 1.744328 5.042312 4.700603 2.906752 3.875365 23 C 1.715912 6.063445 7.091481 4.511563 5.438196 24 C 2.544903 6.217071 6.698501 4.942608 5.918345 25 C 3.991265 7.245484 7.752228 6.396091 7.374556 26 C 4.710633 8.116015 9.087005 7.369069 8.333689 27 C 6.084305 9.204584 10.130042 8.698924 9.670230 28 C 6.771846 9.514538 10.021814 9.166198 10.145846 29 C 6.299675 8.790262 8.834027 8.411506 9.381957 30 C 4.983756 7.644053 7.621979 7.028215 7.998078 31 C 8.202167 10.775416 11.278857 10.592570 11.572156 32 H 7.343925 6.962232 5.486167 4.580629 3.628359 33 H 7.404248 7.239269 2.698347 4.914017 4.560561 34 H 3.022842 2.588267 4.469084 2.447069 2.850890 35 H 6.247375 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609317 3.085283 3.329325 4.065478 37 H 2.446410 6.671237 8.125254 5.281361 6.152029 38 H 4.437069 8.114443 9.422850 7.231053 8.163048 39 H 6.782660 9.960924 11.144151 9.495263 10.453878 40 H 7.123322 9.272149 8.975383 9.023987 9.976787 41 H 4.913297 7.227424 6.696767 6.570992 7.513782 42 H 5.279100 6.486496 2.222166 3.351135 3.507650 43 H 4.676415 6.979385 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149266 0.000000 10 N 15.709624 14.235669 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303764 14 C 4.483345 2.898640 2.443800 3.775276 11.366479 15 C 4.980079 3.824383 3.323742 3.617468 10.991856 16 C 5.603724 4.330733 4.245943 4.051074 11.169179 17 C 6.216198 5.305011 5.188443 4.849308 11.420441 18 C 6.505450 5.979311 5.563672 5.113702 11.275438 19 C 5.742623 5.452287 4.777917 5.061774 11.472127 20 C 4.829475 4.354598 3.568260 4.541840 11.492226 21 C 5.804796 4.367164 3.777134 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569952 7.249918 1.377109 6.862206 25 C 10.647263 8.982169 8.575226 2.457228 5.387853 26 C 11.821388 10.040873 9.745069 3.741904 4.827104 27 C 13.057289 11.340515 10.975686 4.876792 3.506118 28 C 13.242119 11.693245 11.177444 5.071496 2.591436 29 C 12.212573 10.805528 10.180397 4.217098 3.508166 30 C 10.884720 9.434445 8.843248 2.833003 4.829710 31 C 14.602452 13.098034 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522014 34 H 5.889411 4.294801 4.493372 4.148700 11.268039 35 H 7.551655 7.062983 6.644055 5.529823 11.009389 36 H 6.067869 4.913155 4.058844 2.554946 9.686198 37 H 10.035474 8.012589 8.053841 3.344276 7.738805 38 H 11.857954 9.953870 9.800532 4.101632 5.628009 39 H 13.965013 12.177800 11.881992 5.842637 3.485584 40 H 12.535096 11.281359 10.550632 4.846352 3.489157 41 H 10.109797 8.807363 8.109432 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109474 43 H 4.152503 2.770318 2.082225 5.049819 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748503 4.147524 2.688463 1.558146 0.000000 16 C 5.153483 5.059483 3.900182 2.590438 1.483725 17 C 5.908322 5.761677 4.991182 3.821418 2.455346 18 C 6.492111 5.910996 5.304213 4.363909 2.818570 19 C 5.941255 4.987335 4.491116 3.864086 2.422902 20 C 4.984036 3.929954 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063804 4.791496 4.901590 24 C 8.812060 8.385776 6.017396 4.834619 4.750668 25 C 10.215644 9.658085 7.288914 6.184712 5.986747 26 C 11.294782 10.882613 8.483283 7.339632 7.202432 27 C 12.588224 12.072724 9.678466 8.584248 8.376423 28 C 12.910125 12.179153 9.842122 8.843018 8.525802 29 C 11.985290 11.104999 8.839452 7.917172 7.532846 30 C 10.620929 9.802407 7.515887 6.549922 6.205118 31 C 14.307710 13.514888 11.197307 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899208 5.536043 33 H 3.147857 1.079836 2.883739 4.047591 4.417643 34 H 5.199850 5.465487 4.172769 2.767811 2.221938 35 H 7.560444 6.962909 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004429 5.732026 5.879290 38 H 11.216931 11.001124 8.601441 7.405142 7.374352 39 H 13.435904 13.013458 10.601822 9.482849 9.313181 40 H 12.418661 11.381288 9.209827 8.389559 7.931427 41 H 9.949247 8.987078 6.786382 5.912694 5.499344 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790085 5.656434 6.386699 6.666198 6.162330 24 C 4.884367 5.635037 6.061666 6.220492 5.790631 25 C 6.137226 6.716045 6.954556 7.133721 6.849810 26 C 7.198889 7.755542 8.104103 8.401491 8.147733 27 C 8.404934 8.860959 9.076061 9.369885 9.205007 28 C 8.695304 9.062528 9.054532 9.247631 9.157041 29 C 7.845676 8.196726 8.046611 8.117305 8.028833 30 C 6.539383 6.989619 6.936527 6.983332 6.796687 31 C 10.057150 10.353673 10.262116 10.457779 10.434416 32 H 5.712751 6.406057 7.117410 6.712057 5.849988 33 H 5.494581 6.094568 5.990106 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621166 6.436074 7.254281 7.636090 7.173251 38 H 7.241263 7.862679 8.394019 8.766168 8.459469 39 H 9.260105 9.711673 9.997717 10.355030 10.196840 40 H 8.343278 8.613553 8.285603 8.266358 8.245385 41 H 5.996351 6.431505 6.234557 6.137939 5.939569 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014045 6.459856 8.786277 8.610980 9.787374 34 H 2.967344 3.102831 4.351226 4.743600 6.085929 35 H 4.877097 5.313054 6.774170 6.362236 7.073219 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345997 43 H 3.050945 4.061717 6.028471 6.063862 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072759 12.192599 12.176361 11.025967 9.778858 34 H 7.005853 8.283814 8.744257 8.033611 6.708526 35 H 8.162880 9.021140 8.927852 7.947519 6.963013 36 H 6.255244 7.311947 7.287595 6.188081 4.900793 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728027 9.736729 8.631442 7.368791 43 H 8.446356 9.647105 9.872855 8.940215 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136874 5.622682 6.053742 0.000000 35 H 10.050462 8.158381 6.985642 4.186687 0.000000 36 H 8.601263 6.922395 4.898860 3.975930 5.121001 37 H 6.633199 9.729433 9.759408 5.055988 7.586256 38 H 4.580810 11.775665 11.291999 6.888583 8.508594 39 H 2.671459 14.060661 13.174305 9.059531 9.920926 40 H 2.672927 13.270475 11.201638 8.650049 8.128341 41 H 4.597317 10.792740 8.889352 6.311422 6.307688 42 H 11.037759 5.196472 2.577769 4.780638 6.213937 43 H 11.225315 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081668 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872162 10.704130 8.879256 43 H 3.184678 6.905692 8.509025 10.529488 9.356916 41 42 43 41 H 0.000000 42 H 6.531913 0.000000 43 H 6.980876 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427630195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000011 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2357 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000669 0.000000088 -0.000000212 2 9 0.000000316 0.000001194 -0.000000166 3 9 0.000000643 -0.000000268 0.000000319 4 8 -0.000000424 -0.000000138 -0.000000092 5 1 -0.000000421 -0.000000105 -0.000000088 6 7 0.000000251 -0.000000422 0.000000039 7 7 -0.000000060 -0.000000245 0.000000027 8 7 0.000000003 -0.000000579 0.000000155 9 7 -0.000000110 -0.000000066 -0.000000005 10 7 -0.000000035 0.000000081 0.000000016 11 6 -0.000000093 -0.000000346 0.000000151 12 6 0.000000350 -0.000000605 0.000000348 13 6 0.000000129 -0.000000603 0.000000029 14 6 -0.000000072 -0.000000274 -0.000000016 15 6 0.000000308 0.000000192 0.000000007 16 6 0.000000137 0.000000487 -0.000000031 17 6 0.000000264 0.000000720 -0.000000076 18 6 0.000000759 0.000000747 0.000000025 19 6 0.000001057 0.000000356 0.000000200 20 6 0.000000762 0.000000129 0.000000069 21 6 0.000000037 -0.000000172 0.000000094 22 6 -0.000000194 -0.000000067 -0.000000015 23 6 -0.000000689 0.000000162 -0.000000240 24 6 -0.000000394 0.000000049 -0.000000094 25 6 -0.000000308 0.000000042 -0.000000102 26 6 -0.000000586 0.000000172 -0.000000213 27 6 -0.000000529 0.000000154 -0.000000193 28 6 -0.000000168 0.000000076 -0.000000026 29 6 0.000000151 -0.000000054 0.000000032 30 6 0.000000058 -0.000000055 0.000000023 31 6 -0.000000051 0.000000047 -0.000000062 32 1 -0.000000213 -0.000000162 -0.000000033 33 1 0.000000632 -0.000000654 0.000000311 34 1 -0.000000181 0.000000525 -0.000000156 35 1 0.000000890 0.000000980 0.000000063 36 1 0.000000249 -0.000000394 0.000000154 37 1 -0.000000967 0.000000289 -0.000000322 38 1 -0.000000879 0.000000267 -0.000000294 39 1 -0.000000748 0.000000263 -0.000000259 40 1 0.000000414 -0.000000138 0.000000145 41 1 0.000000276 -0.000000147 0.000000109 42 1 0.000000301 -0.000000724 0.000000238 43 1 -0.000000199 -0.000000802 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000379 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 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 36 DE= 8.19D-12 DEPred=-2.85D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00256 0.00322 0.00823 0.01105 Eigenvalues --- 0.01348 0.01473 0.01575 0.01665 0.01804 Eigenvalues --- 0.01882 0.01904 0.01984 0.02076 0.02095 Eigenvalues --- 0.02119 0.02170 0.02177 0.02205 0.02211 Eigenvalues --- 0.02218 0.02233 0.02240 0.02249 0.02386 Eigenvalues --- 0.02438 0.02505 0.02542 0.02561 0.02614 Eigenvalues --- 0.02884 0.03807 0.04438 0.05309 0.05669 Eigenvalues --- 0.05864 0.05892 0.06528 0.06677 0.07484 Eigenvalues --- 0.08199 0.08425 0.09292 0.10468 0.12462 Eigenvalues --- 0.13162 0.14382 0.15812 0.15924 0.15998 Eigenvalues --- 0.16000 0.16003 0.16011 0.16019 0.16045 Eigenvalues --- 0.16506 0.17813 0.18898 0.19475 0.21068 Eigenvalues --- 0.22054 0.22603 0.22721 0.22956 0.23797 Eigenvalues --- 0.23930 0.24167 0.24379 0.24512 0.24992 Eigenvalues --- 0.25047 0.25527 0.25883 0.26811 0.27874 Eigenvalues --- 0.29134 0.30170 0.30818 0.31920 0.32875 Eigenvalues --- 0.33312 0.34118 0.34384 0.34964 0.35040 Eigenvalues --- 0.35304 0.35340 0.35366 0.35436 0.35455 Eigenvalues --- 0.35476 0.35623 0.35648 0.35766 0.35866 Eigenvalues --- 0.35970 0.36206 0.36525 0.40501 0.42239 Eigenvalues --- 0.42726 0.43212 0.44700 0.46055 0.46174 Eigenvalues --- 0.46896 0.47715 0.48615 0.48897 0.49521 Eigenvalues --- 0.51096 0.51217 0.51716 0.52640 0.53510 Eigenvalues --- 0.54640 0.56277 0.57641 0.58827 0.60826 Eigenvalues --- 0.64858 0.67358 1.32963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.09038942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10649 0.89351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.692057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674419 5.298332 7.287583 2 9 0 -1.138056 7.910579 3.752471 3 9 0 3.818689 9.714058 3.890299 4 8 0 3.131790 5.688420 4.876425 5 1 0 3.392931 5.428575 3.966930 6 7 0 5.362008 7.361404 0.982705 7 7 0 4.546646 5.968699 2.548571 8 7 0 5.013006 7.103285 3.124367 9 7 0 2.002965 7.549959 8.467924 10 7 0 -0.396937 9.351703 15.462537 11 6 0 4.776050 6.175419 1.265684 12 6 0 5.488618 7.918871 2.171547 13 6 0 4.923094 7.276432 4.564230 14 6 0 3.513663 7.003139 5.051568 15 6 0 2.371908 8.053204 4.904681 16 6 0 1.031610 7.535113 4.535056 17 6 0 0.075976 8.370234 4.094179 18 6 0 0.272278 9.802960 4.216025 19 6 0 1.549429 10.217246 4.189907 20 6 0 2.586971 9.407345 4.364588 21 6 0 3.010210 7.632042 6.282842 22 6 0 2.259041 6.940580 7.350211 23 6 0 1.041821 5.497513 8.870144 24 6 0 1.310588 6.747815 9.347474 25 6 0 0.937085 7.290388 10.666672 26 6 0 0.276708 6.508468 11.620254 27 6 0 -0.068643 7.033709 12.852559 28 6 0 0.244927 8.362049 13.155128 29 6 0 0.905572 9.152202 12.211246 30 6 0 1.246223 8.617251 10.980718 31 6 0 -0.110365 8.910292 14.432079 32 1 0 4.511033 5.444718 0.515180 33 1 0 5.902966 8.892661 2.386247 34 1 0 0.828071 6.477928 4.636203 35 1 0 -0.575459 10.420218 4.506576 36 1 0 3.610379 8.438046 6.691616 37 1 0 0.516746 4.688292 9.354601 38 1 0 0.028888 5.475506 11.404428 39 1 0 -0.579947 6.420429 13.585456 40 1 0 1.148392 10.182071 12.446469 41 1 0 1.757917 9.222405 10.243113 42 1 0 5.251695 8.282830 4.804686 43 1 0 5.584097 6.553606 5.049819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170704 4.307262 0.981273 0.000000 6 N 7.589866 7.086891 4.046099 4.788926 4.064319 7 N 5.581873 6.126672 4.044486 2.738481 1.906445 8 N 5.633505 6.235527 2.971393 2.934369 2.477742 9 N 2.563391 5.677284 5.379111 4.199814 5.166355 10 N 9.356828 11.821665 12.321507 11.744672 12.724112 11 C 6.830275 6.646167 4.508559 3.997276 3.125304 12 C 6.898490 6.812650 2.994239 4.224443 3.717106 13 C 4.677971 6.148059 2.759694 2.414129 2.472396 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968256 16 C 3.604552 2.336849 3.596015 2.817369 3.214982 17 C 4.710566 1.342356 3.981875 4.140294 4.435283 18 C 5.629577 2.405208 3.562448 5.053946 5.379197 19 C 5.814373 3.568562 2.343610 4.846178 5.136106 20 C 5.124513 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042311 4.700604 2.906752 3.875365 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217069 6.698502 4.942608 5.918345 25 C 3.991265 7.245483 7.752229 6.396091 7.374556 26 C 4.710633 8.116001 9.087004 7.369070 8.333690 27 C 6.084305 9.204573 10.130042 8.698924 9.670231 28 C 6.771847 9.514538 10.021815 9.166198 10.145846 29 C 6.299675 8.790274 8.834031 8.411505 9.381956 30 C 4.983756 7.644065 7.621983 7.028215 7.998077 31 C 8.202167 10.775417 11.278859 10.592570 11.572156 32 H 7.343925 6.962235 5.486167 4.580629 3.628358 33 H 7.404248 7.239270 2.698346 4.914017 4.560561 34 H 3.022841 2.588267 4.469084 2.447070 2.850890 35 H 6.247372 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281361 6.152030 38 H 4.437069 8.114418 9.422848 7.231055 8.163049 39 H 6.782660 9.960906 11.144150 9.495264 10.453879 40 H 7.123322 9.272169 8.975388 9.023986 9.976786 41 H 4.913297 7.227447 6.696773 6.570991 7.513781 42 H 5.279100 6.486496 2.222166 3.351135 3.507650 43 H 4.676417 6.979385 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149266 0.000000 10 N 15.709624 14.235669 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303763 14 C 4.483345 2.898640 2.443800 3.775276 11.366479 15 C 4.980079 3.824383 3.323742 3.617468 10.991857 16 C 5.603724 4.330734 4.245943 4.051074 11.169181 17 C 6.216200 5.305013 5.188444 4.849308 11.420443 18 C 6.505452 5.979313 5.563673 5.113701 11.275439 19 C 5.742625 5.452288 4.777917 5.061773 11.472127 20 C 4.829476 4.354599 3.568261 4.541840 11.492227 21 C 5.804796 4.367164 3.777134 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243486 7.166782 2.301763 7.770744 24 C 9.314498 7.569952 7.249918 1.377109 6.862206 25 C 10.647263 8.982169 8.575226 2.457228 5.387853 26 C 11.821389 10.040874 9.745071 3.741904 4.827104 27 C 13.057289 11.340516 10.975688 4.876792 3.506118 28 C 13.242119 11.693245 11.177443 5.071496 2.591436 29 C 12.212572 10.805526 10.180395 4.217097 3.508166 30 C 10.884719 9.434443 8.843246 2.833002 4.829710 31 C 14.602452 13.098034 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522013 34 H 5.889411 4.294801 4.493372 4.148701 11.268041 35 H 7.551657 7.062985 6.644056 5.529822 11.009390 36 H 6.067869 4.913155 4.058844 2.554946 9.686197 37 H 10.035475 8.012589 8.053842 3.344276 7.738805 38 H 11.857955 9.953873 9.800536 4.101633 5.628009 39 H 13.965014 12.177802 11.881995 5.842637 3.485584 40 H 12.535095 11.281357 10.550628 4.846352 3.489157 41 H 10.109796 8.807360 8.109428 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109473 43 H 4.152503 2.770318 2.082225 5.049818 12.329915 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610199 1.516141 0.000000 15 C 4.748503 4.147524 2.688463 1.558145 0.000000 16 C 5.153484 5.059484 3.900182 2.590438 1.483726 17 C 5.908324 5.761678 4.991183 3.821418 2.455346 18 C 6.492113 5.910997 5.304214 4.363909 2.818570 19 C 5.941257 4.987336 4.491116 3.864086 2.422902 20 C 4.984036 3.929954 3.168299 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063804 4.791496 4.901589 24 C 8.812060 8.385776 6.017396 4.834619 4.750668 25 C 10.215644 9.658085 7.288914 6.184712 5.986747 26 C 11.294783 10.882615 8.483286 7.339633 7.202429 27 C 12.588225 12.072725 9.678468 8.584248 8.376421 28 C 12.910125 12.179153 9.842121 8.843018 8.525803 29 C 11.985290 11.104998 8.839448 7.917171 7.532849 30 C 10.620928 9.802405 7.515883 6.549921 6.205122 31 C 14.307710 13.514887 11.197306 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899208 5.536043 33 H 3.147857 1.079836 2.883739 4.047591 4.417643 34 H 5.199851 5.465487 4.172769 2.767811 2.221938 35 H 7.560446 6.962911 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004429 5.732026 5.879290 38 H 11.216932 11.001127 8.601447 7.405144 7.374346 39 H 13.435905 13.013460 10.601826 9.482850 9.313177 40 H 12.418660 11.381286 9.209821 8.389558 7.931433 41 H 9.949246 8.987075 6.786374 5.912693 5.499352 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128123 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386696 6.666195 6.162329 24 C 4.884367 5.635036 6.061664 6.220490 5.790631 25 C 6.137226 6.716044 6.954555 7.133719 6.849810 26 C 7.198882 7.755531 8.104091 8.401483 8.147729 27 C 8.404928 8.860951 9.076051 9.369878 9.205003 28 C 8.695306 9.062528 9.054532 9.247631 9.157042 29 C 7.845684 8.196736 8.046621 8.117312 8.028838 30 C 6.539391 6.989629 6.936537 6.983340 6.796692 31 C 10.057151 10.353674 10.262117 10.457779 10.434417 32 H 5.712752 6.406060 7.117413 6.712059 5.849989 33 H 5.494582 6.094569 5.990107 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374295 3.697515 2.720655 37 H 5.621164 6.436072 7.254278 7.636088 7.173250 38 H 7.241250 7.862659 8.394000 8.766154 8.459462 39 H 9.260096 9.711659 9.997702 10.355019 10.196835 40 H 8.343289 8.613570 8.285621 8.266371 8.245393 41 H 5.996365 6.431525 6.234578 6.137955 5.939578 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014045 6.459857 8.786277 8.610980 9.787374 34 H 2.967344 3.102831 4.351225 4.743600 6.085929 35 H 4.877096 5.313052 6.774166 6.362233 7.073217 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345997 43 H 3.050944 4.061717 6.028472 6.063862 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192600 12.176361 11.025965 9.778856 34 H 7.005848 8.283810 8.744259 8.033619 6.708534 35 H 8.162866 9.021127 8.927852 7.947531 6.963025 36 H 6.255246 7.311948 7.287594 6.188078 4.900790 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728029 9.736729 8.631438 7.368786 43 H 8.446361 9.647109 9.872853 8.940208 7.632256 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136876 5.622682 6.053742 0.000000 35 H 10.050462 8.158384 6.985643 4.186687 0.000000 36 H 8.601263 6.922395 4.898860 3.975930 5.121000 37 H 6.633199 9.729433 9.759408 5.055987 7.586252 38 H 4.580809 11.775665 11.292003 6.888571 8.508570 39 H 2.671459 14.060661 13.174307 9.059523 9.920906 40 H 2.672927 13.270475 11.201635 8.650060 8.128362 41 H 4.597317 10.792741 8.889348 6.311436 6.307714 42 H 11.037757 5.196472 2.577769 4.780638 6.213937 43 H 11.225313 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249333 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497795 6.335632 4.948827 4.293529 0.000000 41 H 4.081662 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872168 10.704135 8.879249 43 H 3.184678 6.905692 8.509036 10.529495 9.356905 41 42 43 41 H 0.000000 42 H 6.531904 0.000000 43 H 6.980863 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427581554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000012 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2181 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 1244. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000672 0.000000113 -0.000000208 2 9 0.000000269 0.000001163 -0.000000178 3 9 0.000000822 -0.000000215 0.000000258 4 8 -0.000000432 -0.000000132 -0.000000089 5 1 -0.000000421 -0.000000111 -0.000000091 6 7 0.000000248 -0.000000477 0.000000254 7 7 -0.000000234 -0.000000468 -0.000000002 8 7 0.000000095 -0.000000442 0.000000187 9 7 -0.000000091 -0.000000077 -0.000000035 10 7 -0.000000019 0.000000064 -0.000000025 11 6 -0.000000015 -0.000000196 0.000000004 12 6 0.000000408 -0.000000582 0.000000064 13 6 0.000000045 -0.000000610 0.000000200 14 6 -0.000000061 -0.000000261 0.000000001 15 6 0.000000276 0.000000115 0.000000061 16 6 0.000000107 0.000000501 -0.000000057 17 6 0.000000396 0.000000837 -0.000000060 18 6 0.000000795 0.000000730 0.000000058 19 6 0.000000920 0.000000349 0.000000175 20 6 0.000000572 0.000000093 0.000000145 21 6 0.000000037 -0.000000193 0.000000065 22 6 -0.000000186 -0.000000050 -0.000000036 23 6 -0.000000694 0.000000155 -0.000000231 24 6 -0.000000389 0.000000049 -0.000000108 25 6 -0.000000299 0.000000061 -0.000000095 26 6 -0.000000564 0.000000148 -0.000000179 27 6 -0.000000471 0.000000185 -0.000000146 28 6 -0.000000164 0.000000064 -0.000000040 29 6 0.000000079 -0.000000045 0.000000048 30 6 0.000000023 -0.000000037 0.000000017 31 6 -0.000000065 0.000000052 -0.000000056 32 1 -0.000000224 -0.000000155 0.000000005 33 1 0.000000631 -0.000000705 0.000000339 34 1 -0.000000174 0.000000537 -0.000000159 35 1 0.000000943 0.000000953 0.000000051 36 1 0.000000253 -0.000000385 0.000000146 37 1 -0.000000971 0.000000272 -0.000000321 38 1 -0.000000826 0.000000239 -0.000000276 39 1 -0.000000688 0.000000244 -0.000000244 40 1 0.000000360 -0.000000130 0.000000115 41 1 0.000000223 -0.000000127 0.000000080 42 1 0.000000319 -0.000000694 0.000000231 43 1 -0.000000161 -0.000000833 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000048 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 DE= -6.37D-12 DEPred=-7.69D-12 R= 8.28D-01 Trust test= 8.28D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00075 0.00193 0.00295 0.00827 0.01115 Eigenvalues --- 0.01337 0.01469 0.01550 0.01674 0.01805 Eigenvalues --- 0.01880 0.01900 0.01983 0.02084 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02210 Eigenvalues --- 0.02226 0.02233 0.02243 0.02249 0.02383 Eigenvalues --- 0.02432 0.02489 0.02539 0.02559 0.02614 Eigenvalues --- 0.02855 0.03787 0.04467 0.05289 0.05682 Eigenvalues --- 0.05865 0.05883 0.06516 0.06673 0.07472 Eigenvalues --- 0.08267 0.08426 0.09291 0.10451 0.12140 Eigenvalues --- 0.13166 0.14337 0.15815 0.15920 0.15998 Eigenvalues --- 0.15999 0.16003 0.16011 0.16023 0.16046 Eigenvalues --- 0.16540 0.17754 0.18890 0.19430 0.21062 Eigenvalues --- 0.22049 0.22548 0.22684 0.22955 0.23809 Eigenvalues --- 0.23903 0.24179 0.24377 0.24517 0.24991 Eigenvalues --- 0.25039 0.25473 0.25895 0.26811 0.27903 Eigenvalues --- 0.29119 0.30156 0.30825 0.31953 0.32844 Eigenvalues --- 0.33318 0.34218 0.34381 0.34951 0.35012 Eigenvalues --- 0.35283 0.35327 0.35364 0.35437 0.35456 Eigenvalues --- 0.35475 0.35629 0.35649 0.35766 0.35867 Eigenvalues --- 0.35970 0.36211 0.36576 0.40511 0.42233 Eigenvalues --- 0.42727 0.43308 0.44684 0.46053 0.46172 Eigenvalues --- 0.46894 0.47708 0.48607 0.48898 0.49528 Eigenvalues --- 0.51088 0.51158 0.51730 0.52686 0.53496 Eigenvalues --- 0.54639 0.56266 0.57572 0.58826 0.60911 Eigenvalues --- 0.64853 0.67720 1.32074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.48381823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31374 0.68626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 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-0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.160992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298332 7.287582 2 9 0 -1.138051 7.910589 3.752471 3 9 0 3.818699 9.714059 3.890309 4 8 0 3.131788 5.688420 4.876424 5 1 0 3.392933 5.428574 3.966930 6 7 0 5.361991 7.361405 0.982701 7 7 0 4.546652 5.968691 2.548572 8 7 0 5.013004 7.103281 3.124366 9 7 0 2.002968 7.549958 8.467926 10 7 0 -0.396946 9.351704 15.462534 11 6 0 4.776046 6.175414 1.265684 12 6 0 5.488604 7.918873 2.171543 13 6 0 4.923096 7.276428 4.564229 14 6 0 3.513665 7.003138 5.051568 15 6 0 2.371912 8.053206 4.904684 16 6 0 1.031612 7.535118 4.535059 17 6 0 0.075981 8.370241 4.094180 18 6 0 0.272286 9.802966 4.216025 19 6 0 1.549438 10.217251 4.189908 20 6 0 2.586978 9.407347 4.364593 21 6 0 3.010214 7.632040 6.282843 22 6 0 2.259044 6.940578 7.350212 23 6 0 1.041822 5.497513 8.870143 24 6 0 1.310590 6.747814 9.347475 25 6 0 0.937085 7.290387 10.666672 26 6 0 0.276718 6.508463 11.620257 27 6 0 -0.068635 7.033704 12.852562 28 6 0 0.244923 8.362049 13.155127 29 6 0 0.905559 9.152205 12.211241 30 6 0 1.246212 8.617254 10.980714 31 6 0 -0.110372 8.910292 14.432077 32 1 0 4.511031 5.444711 0.515182 33 1 0 5.902943 8.892666 2.386241 34 1 0 0.828071 6.477934 4.636207 35 1 0 -0.575450 10.420226 4.506574 36 1 0 3.610385 8.438043 6.691618 37 1 0 0.516744 4.688292 9.354600 38 1 0 0.028908 5.475498 11.404436 39 1 0 -0.579932 6.420422 13.585462 40 1 0 1.148369 10.182077 12.446460 41 1 0 1.757899 9.222411 10.243106 42 1 0 5.251699 8.282825 4.804685 43 1 0 5.584097 6.553599 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969761 5.276445 0.000000 4 O 2.844253 4.942958 4.201195 0.000000 5 H 3.741254 5.170707 4.307265 0.981273 0.000000 6 N 7.589860 7.086874 4.046099 4.788921 4.064314 7 N 5.581873 6.126678 4.044497 2.738483 1.906445 8 N 5.633503 6.235523 2.971397 2.934368 2.477739 9 N 2.563391 5.677286 5.379106 4.199814 5.166356 10 N 9.356828 11.821660 12.321500 11.744672 12.724113 11 C 6.830272 6.646163 4.508568 3.997274 3.125301 12 C 6.898484 6.812632 2.994234 4.224438 3.717101 13 C 4.677971 6.148058 2.759694 2.414129 2.472394 14 C 3.359902 4.914222 2.964905 1.380213 1.915794 15 C 3.708643 3.696995 2.424991 2.484034 2.968259 16 C 3.604553 2.336849 3.596017 2.817368 3.214986 17 C 4.710569 1.342356 3.981877 4.140293 4.435287 18 C 5.629581 2.405208 3.562448 5.053946 5.379200 19 C 5.814377 3.568563 2.343610 4.846178 5.136110 20 C 5.124513 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867081 3.273022 2.402177 3.219502 22 C 1.744328 5.042313 4.700601 2.906752 3.875365 23 C 1.715912 6.063444 7.091478 4.511562 5.438196 24 C 2.544903 6.217070 6.698498 4.942607 5.918345 25 C 3.991265 7.245483 7.752224 6.396091 7.374556 26 C 4.710633 8.116009 9.087000 7.369069 8.333689 27 C 6.084305 9.204578 10.130037 8.698924 9.670230 28 C 6.771846 9.514535 10.021809 9.166198 10.145846 29 C 6.299675 8.790264 8.834023 8.411506 9.381957 30 C 4.983756 7.644055 7.621975 7.028215 7.998078 31 C 8.202167 10.775413 11.278852 10.592570 11.572156 32 H 7.343923 6.962236 5.486178 4.580627 3.628357 33 H 7.404241 7.239244 2.698329 4.914011 4.560555 34 H 3.022840 2.588267 4.469086 2.447069 2.850895 35 H 6.247378 2.680200 4.492994 6.022490 6.399677 36 H 3.736431 5.609317 3.085279 3.329325 4.065478 37 H 2.446410 6.671236 8.125251 5.281360 6.152029 38 H 4.437069 8.114433 9.422845 7.231053 8.163048 39 H 6.782660 9.960914 11.144146 9.495263 10.453878 40 H 7.123322 9.272154 8.975379 9.023987 9.976787 41 H 4.913297 7.227431 6.696764 6.570992 7.513782 42 H 5.279100 6.486496 2.222163 3.351135 3.507648 43 H 4.676416 6.979384 3.801263 2.606227 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633963 6.149266 0.000000 10 N 15.709621 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206260 14.606271 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483341 2.898643 2.443800 3.775276 11.366479 15 C 4.980072 3.824390 3.323742 3.617467 10.991854 16 C 5.603713 4.330742 4.245942 4.051073 11.169175 17 C 6.216184 5.305020 5.188441 4.849309 11.420438 18 C 6.505436 5.979320 5.563670 5.113704 11.275437 19 C 5.742613 5.452296 4.777916 5.061776 11.472126 20 C 4.829469 4.354607 3.568261 4.541839 11.492223 21 C 5.804792 4.367167 3.777133 2.407460 9.941464 22 C 7.095813 5.406797 5.046637 1.298538 8.870038 23 C 9.184209 7.243487 7.166781 2.301763 7.770744 24 C 9.314493 7.569954 7.249918 1.377109 6.862206 25 C 10.647259 8.982171 8.575226 2.457228 5.387853 26 C 11.821384 10.040874 9.745070 3.741904 4.827104 27 C 13.057285 11.340517 10.975687 4.876792 3.506118 28 C 13.242115 11.693247 11.177444 5.071496 2.591436 29 C 12.212569 10.805530 10.180397 4.217098 3.508166 30 C 10.884716 9.434447 8.843248 2.833003 4.829710 31 C 14.602449 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348439 14.522009 34 H 5.889402 4.294809 4.493372 4.148697 11.268034 35 H 7.551640 7.062992 6.644053 5.529827 11.009390 36 H 6.067866 4.913158 4.058844 2.554947 9.686199 37 H 10.035469 8.012589 8.053840 3.344276 7.738805 38 H 11.857949 9.953872 9.800533 4.101632 5.628009 39 H 13.965009 12.177802 11.881993 5.842637 3.485584 40 H 12.535094 11.281362 10.550632 4.846352 3.489157 41 H 10.109793 8.807365 8.109432 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950826 12.109477 43 H 4.152506 2.770313 2.082224 5.049820 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610194 1.516141 0.000000 15 C 4.748504 4.147514 2.688464 1.558146 0.000000 16 C 5.153484 5.059471 3.900182 2.590438 1.483725 17 C 5.908321 5.761662 4.991182 3.821418 2.455346 18 C 6.492111 5.910980 5.304213 4.363910 2.818570 19 C 5.941257 4.987321 4.491116 3.864087 2.422903 20 C 4.984039 3.929943 3.168299 2.666628 1.473652 21 C 5.514691 4.809104 2.595999 1.471400 1.576113 22 C 6.628896 6.181078 3.869324 2.619494 2.689105 23 C 8.498929 8.396910 6.063805 4.791496 4.901589 24 C 8.812058 8.385772 6.017397 4.834619 4.750667 25 C 10.215643 9.658081 7.288915 6.184712 5.986746 26 C 11.294781 10.882610 8.483286 7.339632 7.202430 27 C 12.588223 12.072721 9.678469 8.584248 8.376420 28 C 12.910124 12.179150 9.842124 8.843018 8.525800 29 C 11.985290 11.104996 8.839453 7.917172 7.532845 30 C 10.620928 9.802403 7.515887 6.549922 6.205117 31 C 14.307709 13.514885 11.197309 10.235468 9.882689 32 H 1.080469 3.133793 4.463157 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047584 4.417627 34 H 5.199851 5.465477 4.172769 2.767811 2.221938 35 H 7.560444 6.962893 6.334098 5.356713 3.801081 36 H 5.993248 4.922227 2.756509 2.181300 2.207951 37 H 9.261952 9.314094 7.004430 5.732026 5.879289 38 H 11.216929 11.001121 8.601444 7.405142 7.374348 39 H 13.435902 13.013455 10.601826 9.482849 9.313177 40 H 12.418661 11.381285 9.209828 8.389559 7.931427 41 H 9.949247 8.987074 6.786381 5.912694 5.499345 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887883 3.187091 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641781 3.734289 4.059669 3.632844 2.647740 22 C 3.128123 4.172703 4.686534 4.607347 3.886697 23 C 4.790083 5.656434 6.386700 6.666198 6.162329 24 C 4.884365 5.635037 6.061667 6.220493 5.790630 25 C 6.137223 6.716044 6.954557 7.133721 6.849808 26 C 7.198883 7.755537 8.104100 8.401488 8.147730 27 C 8.404929 8.860955 9.076058 9.369883 9.205003 28 C 8.695301 9.062526 9.054531 9.247631 9.157039 29 C 7.845675 8.196728 8.046614 8.117307 8.028832 30 C 6.539383 6.989621 6.936531 6.983335 6.796687 31 C 10.057146 10.353671 10.262116 10.457778 10.434414 32 H 5.712755 6.406061 7.117415 6.712063 5.849994 33 H 5.494562 6.094544 5.990079 4.894972 3.895433 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697518 2.720654 37 H 5.621164 6.436073 7.254282 7.636090 7.173250 38 H 7.241256 7.862671 8.394014 8.766164 8.459465 39 H 9.260098 9.711666 9.997712 10.355026 10.196836 40 H 8.343278 8.613557 8.285609 8.266362 8.245386 41 H 5.996353 6.431511 6.234565 6.137945 5.939570 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350286 9.046745 9.484213 10.919357 33 H 5.014037 6.459849 8.786271 8.610973 9.787368 34 H 2.967343 3.102829 4.351222 4.743597 6.085925 35 H 4.877100 5.313058 6.774173 6.362239 7.073222 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206894 7.346000 43 H 3.050945 4.061718 6.028473 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655723 12.788383 11.412775 33 H 11.072754 12.192594 12.176356 11.025961 9.778852 34 H 7.005847 8.283807 8.744253 8.033609 6.708525 35 H 8.162878 9.021137 8.927854 7.947525 6.963020 36 H 6.255246 7.311948 7.287596 6.188081 4.900793 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728030 9.736732 8.631443 7.368792 43 H 8.446361 9.647110 9.872858 8.940216 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136869 5.622685 6.053726 0.000000 35 H 10.050463 8.158386 6.985615 4.186687 0.000000 36 H 8.601265 6.922396 4.898854 3.975929 5.121004 37 H 6.633199 9.729430 9.759401 5.055984 7.586258 38 H 4.580809 11.775663 11.291995 6.888575 8.508589 39 H 2.671459 14.060660 13.174301 9.059523 9.920921 40 H 2.672927 13.270476 11.201632 8.650048 8.128349 41 H 4.597317 10.792742 8.889345 6.311423 6.307700 42 H 11.037762 5.196472 2.577770 4.780638 6.213938 43 H 11.225319 4.789992 3.559147 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081667 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872166 10.704135 8.879257 43 H 3.184679 6.905693 8.509031 10.529494 9.356916 41 42 43 41 H 0.000000 42 H 6.531913 0.000000 43 H 6.980874 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429328943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000008 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3324 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3222 1102. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000644 0.000000090 -0.000000198 2 9 0.000000315 0.000001195 -0.000000156 3 9 0.000000800 -0.000000233 0.000000205 4 8 -0.000000375 -0.000000075 -0.000000031 5 1 -0.000000428 -0.000000143 -0.000000160 6 7 0.000000418 -0.000000426 0.000000187 7 7 -0.000000305 -0.000000216 0.000000023 8 7 0.000000073 -0.000000556 0.000000053 9 7 -0.000000124 -0.000000083 -0.000000026 10 7 -0.000000027 0.000000082 0.000000033 11 6 -0.000000104 -0.000000375 0.000000078 12 6 0.000000423 -0.000000555 0.000000295 13 6 0.000000037 -0.000000584 0.000000121 14 6 -0.000000175 -0.000000245 0.000000093 15 6 0.000000295 0.000000064 0.000000043 16 6 0.000000126 0.000000499 -0.000000103 17 6 0.000000393 0.000000733 -0.000000075 18 6 0.000000793 0.000000821 0.000000068 19 6 0.000000778 0.000000336 0.000000181 20 6 0.000000682 0.000000072 0.000000213 21 6 0.000000121 -0.000000167 0.000000040 22 6 -0.000000277 -0.000000034 -0.000000044 23 6 -0.000000718 0.000000162 -0.000000220 24 6 -0.000000371 0.000000058 -0.000000112 25 6 -0.000000314 0.000000039 -0.000000112 26 6 -0.000000604 0.000000179 -0.000000188 27 6 -0.000000532 0.000000138 -0.000000218 28 6 -0.000000149 0.000000060 -0.000000078 29 6 0.000000160 -0.000000074 0.000000012 30 6 0.000000064 -0.000000034 0.000000031 31 6 -0.000000068 0.000000070 -0.000000015 32 1 -0.000000233 -0.000000180 -0.000000049 33 1 0.000000655 -0.000000737 0.000000301 34 1 -0.000000171 0.000000575 -0.000000177 35 1 0.000000956 0.000000931 0.000000055 36 1 0.000000260 -0.000000411 0.000000168 37 1 -0.000000952 0.000000285 -0.000000313 38 1 -0.000000875 0.000000267 -0.000000296 39 1 -0.000000748 0.000000264 -0.000000249 40 1 0.000000423 -0.000000135 0.000000156 41 1 0.000000278 -0.000000155 0.000000116 42 1 0.000000333 -0.000000703 0.000000240 43 1 -0.000000188 -0.000000801 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001195 RMS 0.000000380 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 0.000000046 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 38 DE= -1.18D-11 DEPred=-9.16D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00267 0.00347 0.00809 0.01102 Eigenvalues --- 0.01326 0.01470 0.01571 0.01673 0.01805 Eigenvalues --- 0.01883 0.01907 0.01972 0.02073 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02213 Eigenvalues --- 0.02229 0.02234 0.02243 0.02246 0.02377 Eigenvalues --- 0.02432 0.02496 0.02539 0.02561 0.02614 Eigenvalues --- 0.02868 0.03811 0.04458 0.05280 0.05664 Eigenvalues --- 0.05851 0.05890 0.06510 0.06699 0.07475 Eigenvalues --- 0.08250 0.08460 0.09288 0.10525 0.12642 Eigenvalues --- 0.13183 0.14461 0.15802 0.15929 0.15998 Eigenvalues --- 0.15999 0.16003 0.16012 0.16022 0.16046 Eigenvalues --- 0.16522 0.17802 0.18966 0.19494 0.21073 Eigenvalues --- 0.22057 0.22552 0.22696 0.22953 0.23814 Eigenvalues --- 0.23955 0.24157 0.24383 0.24508 0.24992 Eigenvalues --- 0.25046 0.25539 0.25896 0.26825 0.27922 Eigenvalues --- 0.29130 0.30151 0.30811 0.31929 0.32899 Eigenvalues --- 0.33312 0.34196 0.34387 0.34970 0.35040 Eigenvalues --- 0.35292 0.35327 0.35363 0.35437 0.35457 Eigenvalues --- 0.35476 0.35615 0.35644 0.35770 0.35869 Eigenvalues --- 0.35971 0.36199 0.36546 0.40447 0.42254 Eigenvalues --- 0.42730 0.43250 0.45154 0.46065 0.46184 Eigenvalues --- 0.46907 0.47753 0.48683 0.48941 0.49756 Eigenvalues --- 0.51138 0.51263 0.51730 0.52687 0.53506 Eigenvalues --- 0.54639 0.56323 0.57556 0.58820 0.60821 Eigenvalues --- 0.64834 0.67840 1.33126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.26989399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66681 0.33319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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 0.000009 0.000004 NO Predicted change in Energy=-1.015533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674423 5.298330 7.287584 2 9 0 -1.138056 7.910585 3.752475 3 9 0 3.818692 9.714055 3.890298 4 8 0 3.131787 5.688419 4.876424 5 1 0 3.392925 5.428576 3.966927 6 7 0 5.362015 7.361403 0.982705 7 7 0 4.546634 5.968703 2.548567 8 7 0 5.013004 7.103283 3.124366 9 7 0 2.002964 7.549959 8.467924 10 7 0 -0.396943 9.351705 15.462535 11 6 0 4.776043 6.175424 1.265680 12 6 0 5.488628 7.918866 2.171549 13 6 0 4.923093 7.276429 4.564229 14 6 0 3.513662 7.003137 5.051567 15 6 0 2.371909 8.053205 4.904682 16 6 0 1.031609 7.535116 4.535058 17 6 0 0.075977 8.370238 4.094182 18 6 0 0.272281 9.802964 4.216028 19 6 0 1.549433 10.217248 4.189908 20 6 0 2.586974 9.407345 4.364589 21 6 0 3.010211 7.632040 6.282842 22 6 0 2.259041 6.940579 7.350211 23 6 0 1.041825 5.497511 8.870145 24 6 0 1.310590 6.747814 9.347475 25 6 0 0.937085 7.290387 10.666672 26 6 0 0.276718 6.508464 11.620258 27 6 0 -0.068634 7.033705 12.852563 28 6 0 0.244924 8.362050 13.155127 29 6 0 0.905559 9.152206 12.211240 30 6 0 1.246211 8.617255 10.980713 31 6 0 -0.110370 8.910293 14.432077 32 1 0 4.511020 5.444727 0.515175 33 1 0 5.902986 8.892651 2.386252 34 1 0 0.828069 6.477931 4.636205 35 1 0 -0.575454 10.420223 4.506580 36 1 0 3.610382 8.438043 6.691616 37 1 0 0.516751 4.688290 9.354604 38 1 0 0.028908 5.475499 11.404437 39 1 0 -0.579930 6.420423 13.585464 40 1 0 1.148369 10.182078 12.446459 41 1 0 1.757897 9.222412 10.243105 42 1 0 5.251696 8.282825 4.804687 43 1 0 5.584094 6.553600 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844253 4.942959 4.201194 0.000000 5 H 3.741253 5.170701 4.307259 0.981273 0.000000 6 N 7.589869 7.086900 4.046099 4.788929 4.064322 7 N 5.581871 6.126664 4.044478 2.738480 1.906444 8 N 5.633504 6.235528 2.971391 2.934370 2.477743 9 N 2.563391 5.677281 5.379112 4.199814 5.166355 10 N 9.356828 11.821657 12.321508 11.744673 12.724112 11 C 6.830276 6.646165 4.508553 3.997277 3.125305 12 C 6.898492 6.812660 2.994243 4.224446 3.717109 13 C 4.677969 6.148060 2.759694 2.414129 2.472397 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968254 16 C 3.604555 2.336849 3.596015 2.817368 3.214979 17 C 4.710570 1.342356 3.981875 4.140294 4.435280 18 C 5.629582 2.405208 3.562448 5.053946 5.379194 19 C 5.814377 3.568562 2.343610 4.846178 5.136104 20 C 5.124515 4.060889 1.355047 3.793310 4.079006 21 C 2.870547 4.867080 3.273026 2.402177 3.219501 22 C 1.744328 5.042310 4.700605 2.906752 3.875365 23 C 1.715912 6.063444 7.091482 4.511563 5.438196 24 C 2.544903 6.217067 6.698503 4.942608 5.918345 25 C 3.991265 7.245480 7.752230 6.396091 7.374556 26 C 4.710633 8.116005 9.087006 7.369069 8.333689 27 C 6.084305 9.204574 10.130043 8.698924 9.670230 28 C 6.771846 9.514532 10.021816 9.166199 10.145846 29 C 6.299675 8.790261 8.834031 8.411506 9.381956 30 C 4.983756 7.644052 7.621983 7.028215 7.998077 31 C 8.202167 10.775410 11.278860 10.592571 11.572156 32 H 7.343926 6.962229 5.486159 4.580630 3.628359 33 H 7.404252 7.239288 2.698359 4.914021 4.560565 34 H 3.022844 2.588267 4.469083 2.447070 2.850888 35 H 6.247377 2.680201 4.492994 6.022490 6.399671 36 H 3.736431 5.609316 3.085286 3.329325 4.065478 37 H 2.446410 6.671238 8.125256 5.281360 6.152029 38 H 4.437069 8.114430 9.422850 7.231053 8.163048 39 H 6.782660 9.960911 11.144152 9.495264 10.453879 40 H 7.123322 9.272151 8.975387 9.023987 9.976787 41 H 4.913297 7.227428 6.696772 6.570992 7.513781 42 H 5.279098 6.486497 2.222167 3.351135 3.507650 43 H 4.676413 6.979385 3.801264 2.606226 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206539 6.633959 6.149266 0.000000 10 N 15.709627 14.235668 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198324 1.341363 7.206267 14.606276 13 C 3.609320 2.432029 1.453021 4.882705 12.303765 14 C 4.483347 2.898637 2.443801 3.775277 11.366479 15 C 4.980084 3.824377 3.323743 3.617467 10.991856 16 C 5.603731 4.330727 4.245944 4.051072 11.169176 17 C 6.216207 5.305005 5.188445 4.849305 11.420437 18 C 6.505458 5.979304 5.563673 5.113699 11.275434 19 C 5.742629 5.452279 4.777917 5.061772 11.472125 20 C 4.829479 4.354591 3.568260 4.541840 11.492226 21 C 5.804798 4.367162 3.777134 2.407460 9.941464 22 C 7.095821 5.406793 5.046638 1.298538 8.870038 23 C 9.184218 7.243485 7.166781 2.301763 7.770744 24 C 9.314500 7.569951 7.249919 1.377109 6.862206 25 C 10.647266 8.982167 8.575227 2.457228 5.387853 26 C 11.821391 10.040872 9.745071 3.741904 4.827104 27 C 13.057292 11.340515 10.975687 4.876792 3.506118 28 C 13.242121 11.693244 11.177444 5.071496 2.591436 29 C 12.212575 10.805525 10.180397 4.217097 3.508166 30 C 10.884722 9.434443 8.843248 2.833003 4.829710 31 C 14.602454 13.098033 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348451 14.522018 34 H 5.889419 4.294796 4.493374 4.148697 11.268036 35 H 7.551663 7.062976 6.644056 5.529820 11.009384 36 H 6.067870 4.913153 4.058844 2.554947 9.686198 37 H 10.035478 8.012588 8.053841 3.344276 7.738805 38 H 11.857957 9.953870 9.800534 4.101632 5.628009 39 H 13.965016 12.177800 11.881994 5.842637 3.485584 40 H 12.535098 11.281357 10.550631 4.846352 3.489158 41 H 10.109798 8.807360 8.109431 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950824 12.109474 43 H 4.152502 2.770322 2.082225 5.049819 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610202 1.516141 0.000000 15 C 4.748501 4.147530 2.688463 1.558145 0.000000 16 C 5.153483 5.059492 3.900182 2.590438 1.483726 17 C 5.908321 5.761688 4.991183 3.821418 2.455346 18 C 6.492109 5.911006 5.304214 4.363909 2.818570 19 C 5.941252 4.987343 4.491116 3.864086 2.422902 20 C 4.984032 3.929961 3.168299 2.666628 1.473652 21 C 5.514691 4.809112 2.595999 1.471401 1.576113 22 C 6.628897 6.181086 3.869323 2.619494 2.689105 23 C 8.498932 8.396917 6.063803 4.791495 4.901590 24 C 8.812060 8.385779 6.017396 4.834619 4.750668 25 C 10.215645 9.658087 7.288914 6.184712 5.986746 26 C 11.294783 10.882617 8.483284 7.339632 7.202430 27 C 12.588225 12.072727 9.678467 8.584248 8.376421 28 C 12.910125 12.179156 9.842122 8.843018 8.525801 29 C 11.985290 11.105001 8.839451 7.917172 7.532846 30 C 10.620928 9.802409 7.515886 6.549922 6.205118 31 C 14.307710 13.514890 11.197307 10.235468 9.882690 32 H 1.080469 3.133793 4.463158 4.899207 5.536040 33 H 3.147857 1.079836 2.883739 4.047596 4.417654 34 H 5.199851 5.465495 4.172770 2.767811 2.221938 35 H 7.560442 6.962920 6.334098 5.356711 3.801080 36 H 5.993246 4.922232 2.756508 2.181300 2.207951 37 H 9.261956 9.314101 7.004428 5.732026 5.879291 38 H 11.216932 11.001127 8.601443 7.405142 7.374349 39 H 13.435905 13.013461 10.601824 9.482849 9.313178 40 H 12.418660 11.381290 9.209826 8.389559 7.931428 41 H 9.949246 8.987080 6.786379 5.912694 5.499346 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187083 1.093252 2.118673 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790085 5.656434 6.386699 6.666198 6.162331 24 C 4.884365 5.635035 6.061664 6.220491 5.790631 25 C 6.137223 6.716041 6.954553 7.133719 6.849810 26 C 7.198884 7.755535 8.104096 8.401487 8.147731 27 C 8.404929 8.860952 9.076054 9.369881 9.205005 28 C 8.695302 9.062524 9.054528 9.247629 9.157041 29 C 7.845676 8.196726 8.046611 8.117306 8.028835 30 C 6.539384 6.989619 6.936527 6.983334 6.796689 31 C 10.057147 10.353669 10.262112 10.457777 10.434416 32 H 5.712748 6.406053 7.117405 6.712051 5.849982 33 H 5.494596 6.094586 5.990124 4.895014 3.895467 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720656 37 H 5.621167 6.436075 7.254283 7.636091 7.173253 38 H 7.241256 7.862668 8.394010 8.766162 8.459466 39 H 9.260099 9.711664 9.997708 10.355024 10.196838 40 H 8.343279 8.613555 8.285606 8.266361 8.245388 41 H 5.996354 6.431509 6.234561 6.137943 5.939572 42 H 4.294287 5.224991 5.239458 4.222168 2.925573 43 H 4.685453 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348445 7.350286 9.046747 9.484214 10.919358 33 H 5.014050 6.459861 8.786281 8.610985 9.787379 34 H 2.967343 3.102830 4.351226 4.743598 6.085926 35 H 4.877096 5.313053 6.774170 6.362233 7.073215 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481431 6.206892 7.345997 43 H 3.050944 4.061716 6.028469 6.063862 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655722 12.788381 11.412774 33 H 11.072764 12.192604 12.176366 11.025971 9.778863 34 H 7.005848 8.283809 8.744255 8.033611 6.708526 35 H 8.162871 9.021131 8.927848 7.947518 6.963013 36 H 6.255245 7.311948 7.287596 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728028 9.736729 8.631441 7.368789 43 H 8.446358 9.647107 9.872855 8.940214 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136871 5.622680 6.053755 0.000000 35 H 10.050457 8.158376 6.985660 4.186687 0.000000 36 H 8.601264 6.922393 4.898864 3.975930 5.121000 37 H 6.633199 9.729434 9.759411 5.055988 7.586258 38 H 4.580810 11.775665 11.292005 6.888576 8.508582 39 H 2.671459 14.060662 13.174310 9.059525 9.920915 40 H 2.672927 13.270474 11.201642 8.650050 8.128343 41 H 4.597318 10.792739 8.889356 6.311424 6.307694 42 H 11.037759 5.196472 2.577769 4.780639 6.213937 43 H 11.225316 4.789997 3.559134 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081667 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486130 8.872164 10.704132 8.879254 43 H 3.184678 6.905689 8.509029 10.529491 9.356913 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980872 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427393160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3122 2939. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000689 0.000000094 -0.000000214 2 9 0.000000332 0.000001197 -0.000000164 3 9 0.000000843 -0.000000220 0.000000268 4 8 -0.000000436 -0.000000155 -0.000000035 5 1 -0.000000413 -0.000000101 -0.000000129 6 7 0.000000105 -0.000000386 0.000000318 7 7 -0.000000024 -0.000000621 -0.000000009 8 7 0.000000063 -0.000000354 0.000000268 9 7 -0.000000067 -0.000000069 -0.000000020 10 7 -0.000000054 0.000000106 0.000000072 11 6 0.000000030 -0.000000182 0.000000017 12 6 0.000000339 -0.000000608 -0.000000077 13 6 0.000000080 -0.000000656 0.000000164 14 6 -0.000000104 -0.000000196 -0.000000026 15 6 0.000000349 0.000000079 0.000000023 16 6 0.000000119 0.000000492 -0.000000026 17 6 0.000000261 0.000000767 -0.000000096 18 6 0.000000856 0.000000776 0.000000045 19 6 0.000000947 0.000000329 0.000000175 20 6 0.000000524 0.000000131 0.000000158 21 6 0.000000017 -0.000000199 0.000000050 22 6 -0.000000161 -0.000000044 -0.000000009 23 6 -0.000000714 0.000000153 -0.000000277 24 6 -0.000000377 0.000000032 -0.000000096 25 6 -0.000000306 0.000000045 -0.000000101 26 6 -0.000000591 0.000000163 -0.000000156 27 6 -0.000000494 0.000000284 -0.000000139 28 6 -0.000000177 0.000000082 -0.000000003 29 6 0.000000075 -0.000000112 0.000000117 30 6 0.000000038 -0.000000003 0.000000062 31 6 0.000000011 -0.000000051 -0.000000284 32 1 -0.000000199 -0.000000171 0.000000018 33 1 0.000000575 -0.000000670 0.000000347 34 1 -0.000000178 0.000000531 -0.000000153 35 1 0.000000919 0.000000951 0.000000052 36 1 0.000000249 -0.000000386 0.000000150 37 1 -0.000000983 0.000000291 -0.000000317 38 1 -0.000000861 0.000000249 -0.000000294 39 1 -0.000000718 0.000000263 -0.000000279 40 1 0.000000397 -0.000000158 0.000000121 41 1 0.000000266 -0.000000143 0.000000091 42 1 0.000000305 -0.000000693 0.000000234 43 1 -0.000000156 -0.000000837 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000379 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 0.000000068 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 39 DE= -3.18D-11 DEPred=-1.02D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00042 0.00197 0.00338 0.00835 0.01112 Eigenvalues --- 0.01360 0.01471 0.01559 0.01674 0.01805 Eigenvalues --- 0.01882 0.01903 0.02001 0.02085 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02208 Eigenvalues --- 0.02215 0.02233 0.02241 0.02247 0.02393 Eigenvalues --- 0.02442 0.02511 0.02548 0.02563 0.02616 Eigenvalues --- 0.02894 0.03789 0.04404 0.05300 0.05672 Eigenvalues --- 0.05875 0.05903 0.06548 0.06660 0.07498 Eigenvalues --- 0.08229 0.08415 0.09291 0.10473 0.12281 Eigenvalues --- 0.13177 0.14274 0.15817 0.15923 0.15997 Eigenvalues --- 0.16000 0.16004 0.16012 0.16020 0.16047 Eigenvalues --- 0.16513 0.17812 0.18974 0.19438 0.21066 Eigenvalues --- 0.22046 0.22586 0.22754 0.22948 0.23815 Eigenvalues --- 0.23912 0.24201 0.24368 0.24516 0.24994 Eigenvalues --- 0.25037 0.25494 0.25889 0.26830 0.27906 Eigenvalues --- 0.29166 0.30158 0.30858 0.31916 0.32871 Eigenvalues --- 0.33295 0.34166 0.34383 0.34957 0.35018 Eigenvalues --- 0.35292 0.35331 0.35362 0.35437 0.35454 Eigenvalues --- 0.35475 0.35622 0.35647 0.35757 0.35869 Eigenvalues --- 0.35971 0.36201 0.36545 0.40553 0.42224 Eigenvalues --- 0.42725 0.43275 0.44609 0.46053 0.46176 Eigenvalues --- 0.46900 0.47730 0.48606 0.48900 0.49461 Eigenvalues --- 0.51110 0.51157 0.51746 0.52670 0.53482 Eigenvalues --- 0.54617 0.56285 0.57486 0.58840 0.60789 Eigenvalues --- 0.64861 0.67490 1.32717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.95240035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94509 0.05491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 -0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 -0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 -0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14497 -0.00000 -0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 -0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 0.00000 -0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 -0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00471 D91 0.00178 0.00000 0.00000 -0.00001 -0.00001 0.00177 D92 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13701 D93 3.14023 -0.00000 -0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 0.00001 0.00001 3.14088 D97 -0.00115 -0.00000 -0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00001 0.00001 3.13768 D100 -0.00248 0.00000 -0.00000 0.00001 0.00001 -0.00247 D101 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.935935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674435 5.298331 7.287587 2 9 0 -1.138051 7.910537 3.752451 3 9 0 3.818677 9.714076 3.890319 4 8 0 3.131805 5.688427 4.876428 5 1 0 3.392973 5.428571 3.966943 6 7 0 5.361952 7.361420 0.982698 7 7 0 4.546709 5.968675 2.548592 8 7 0 5.013010 7.103294 3.124369 9 7 0 2.002968 7.549962 8.467926 10 7 0 -0.396923 9.351700 15.462544 11 6 0 4.776074 6.175400 1.265698 12 6 0 5.488551 7.918904 2.171534 13 6 0 4.923097 7.276451 4.564231 14 6 0 3.513669 7.003148 5.051570 15 6 0 2.371902 8.053206 4.904685 16 6 0 1.031611 7.535100 4.535057 17 6 0 0.075973 8.370208 4.094164 18 6 0 0.272259 9.802936 4.215999 19 6 0 1.549406 10.217237 4.189890 20 6 0 2.586955 9.407348 4.364590 21 6 0 3.010211 7.632048 6.282843 22 6 0 2.259049 6.940582 7.350214 23 6 0 1.041834 5.497512 8.870148 24 6 0 1.310594 6.747816 9.347477 25 6 0 0.937087 7.290389 10.666673 26 6 0 0.276622 6.508498 11.620218 27 6 0 -0.068724 7.033738 12.852525 28 6 0 0.244935 8.362048 13.155132 29 6 0 0.905665 9.152173 12.211285 30 6 0 1.246312 8.617223 10.980756 31 6 0 -0.110353 8.910289 14.432085 32 1 0 4.511088 5.444677 0.515206 33 1 0 5.902842 8.892721 2.386218 34 1 0 0.828081 6.477914 4.636212 35 1 0 -0.575487 10.420188 4.506537 36 1 0 3.610374 8.438057 6.691615 37 1 0 0.516770 4.688285 9.354608 38 1 0 0.028725 5.475562 11.404360 39 1 0 -0.580097 6.420481 13.585393 40 1 0 1.148553 10.182019 12.446537 41 1 0 1.758070 9.222357 10.243178 42 1 0 5.251689 8.282853 4.804681 43 1 0 5.584107 6.553634 5.049824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969758 5.276449 0.000000 4 O 2.844256 4.942951 4.201197 0.000000 5 H 3.741259 5.170720 4.307279 0.981273 0.000000 6 N 7.589845 7.086826 4.046103 4.788903 4.064296 7 N 5.581881 6.126712 4.044539 2.738487 1.906447 8 N 5.633503 6.235518 2.971413 2.934364 2.477730 9 N 2.563391 5.677299 5.379096 4.199815 5.166359 10 N 9.356828 11.821697 12.321485 11.744673 12.724115 11 C 6.830268 6.646165 4.508600 3.997266 3.125291 12 C 6.898470 6.812579 2.994219 4.224421 3.717082 13 C 4.677973 6.148055 2.759695 2.414129 2.472387 14 C 3.359904 4.914221 2.964905 1.380212 1.915796 15 C 3.708641 3.696995 2.424991 2.484035 2.968275 16 C 3.604550 2.336849 3.596020 2.817365 3.215003 17 C 4.710569 1.342356 3.981880 4.140289 4.435301 18 C 5.629584 2.405208 3.562449 5.053944 5.379215 19 C 5.814378 3.568563 2.343609 4.846178 5.136124 20 C 5.124512 4.060890 1.355048 3.793311 4.079026 21 C 2.870547 4.867085 3.273015 2.402176 3.219505 22 C 1.744328 5.042321 4.700594 2.906753 3.875369 23 C 1.715912 6.063449 7.091471 4.511566 5.438201 24 C 2.544903 6.217081 6.698488 4.942610 5.918349 25 C 3.991265 7.245499 7.752212 6.396093 7.374560 26 C 4.710634 8.115958 9.086981 7.369077 8.333697 27 C 6.084305 9.204542 10.130017 8.698930 9.670237 28 C 6.771847 9.514565 10.021795 9.166200 10.145849 29 C 6.299675 8.790354 8.834017 8.411503 9.381956 30 C 4.983756 7.644148 7.621971 7.028211 7.998077 31 C 8.202167 10.775447 11.278837 10.592571 11.572158 32 H 7.343921 6.962256 5.486219 4.580622 3.628351 33 H 7.404221 7.239161 2.698275 4.913990 4.560534 34 H 3.022833 2.588266 4.469090 2.447066 2.850914 35 H 6.247384 2.680200 4.492994 6.022490 6.399693 36 H 3.736432 5.609324 3.085267 3.329324 4.065478 37 H 2.446410 6.671245 8.125246 5.281363 6.152033 38 H 4.437070 8.114320 9.422821 7.231066 8.163060 39 H 6.782661 9.960840 11.144121 9.495273 10.453887 40 H 7.123322 9.272289 8.975378 9.023980 9.976784 41 H 4.913297 7.227582 6.696768 6.570983 7.513777 42 H 5.279104 6.486492 2.222156 3.351135 3.507642 43 H 4.676420 6.979382 3.801262 2.606230 2.690626 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206520 6.633974 6.149266 0.000000 10 N 15.709608 14.235678 13.658450 7.611203 0.000000 11 C 1.352769 1.319530 2.090881 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206245 14.606255 13 C 3.609320 2.432026 1.453021 4.882704 12.303760 14 C 4.483328 2.898656 2.443799 3.775277 11.366478 15 C 4.980055 3.824426 3.323749 3.617465 10.991854 16 C 5.603684 4.330779 4.245943 4.051076 11.169186 17 C 6.216144 5.305057 5.188440 4.849321 11.420466 18 C 6.505399 5.979358 5.563672 5.113720 11.275469 19 C 5.742585 5.452336 4.777921 5.061785 11.472144 20 C 4.829454 4.354648 3.568271 4.541838 11.492224 21 C 5.804779 4.367181 3.777134 2.407460 9.941463 22 C 7.095800 5.406808 5.046637 1.298538 8.870038 23 C 9.184195 7.243494 7.166781 2.301763 7.770745 24 C 9.314480 7.569963 7.249918 1.377109 6.862206 25 C 10.647246 8.982179 8.575226 2.457228 5.387853 26 C 11.821374 10.040889 9.745081 3.741906 4.827103 27 C 13.057275 11.340530 10.975695 4.876792 3.506117 28 C 13.242102 11.693254 11.177442 5.071495 2.591436 29 C 12.212554 10.805532 10.180385 4.217095 3.508166 30 C 10.884700 9.434449 8.843235 2.833000 4.829710 31 C 14.602435 13.098043 12.545059 6.472079 1.157070 32 H 2.148586 2.100120 3.132200 8.600503 16.210377 33 H 2.146465 3.227307 2.130426 7.348415 14.521984 34 H 5.889375 4.294843 4.493373 4.148696 11.268041 35 H 7.551601 7.063031 6.644055 5.529849 11.009435 36 H 6.067858 4.913167 4.058845 2.554946 9.686195 37 H 10.035453 8.012594 8.053839 3.344276 7.738808 38 H 11.857943 9.953893 9.800554 4.101636 5.628008 39 H 13.965001 12.177818 11.882008 5.842638 3.485583 40 H 12.535076 11.281359 10.550611 4.846349 3.489158 41 H 10.109775 8.807362 8.109408 2.451204 5.648230 42 H 3.933033 3.307923 2.066827 4.950826 12.109471 43 H 4.152515 2.770295 2.082223 5.049816 12.329908 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480553 2.541158 0.000000 14 C 4.075740 3.610177 1.516141 0.000000 15 C 4.748518 4.147488 2.688467 1.558149 0.000000 16 C 5.153493 5.059433 3.900181 2.590438 1.483725 17 C 5.908328 5.761613 4.991180 3.821417 2.455346 18 C 6.492121 5.910932 5.304214 4.363912 2.818571 19 C 5.941273 4.987280 4.491119 3.864090 2.422903 20 C 4.984060 3.929914 3.168302 2.666630 1.473652 21 C 5.514693 4.809088 2.595999 1.471400 1.576112 22 C 6.628896 6.181063 3.869324 2.619495 2.689104 23 C 8.498926 8.396896 6.063806 4.791497 4.901586 24 C 8.812058 8.385758 6.017398 4.834620 4.750665 25 C 10.215643 9.658067 7.288914 6.184712 5.986743 26 C 11.294782 10.882605 8.483303 7.339638 7.202410 27 C 12.588224 12.072714 9.678482 8.584252 8.376404 28 C 12.910124 12.179135 9.842119 8.843017 8.525799 29 C 11.985288 11.104973 8.839431 7.917166 7.532861 30 C 10.620926 9.802380 7.515864 6.549916 6.205135 31 C 14.307709 13.514869 11.197303 10.235467 9.882688 32 H 1.080469 3.133793 4.463156 4.899212 5.536070 33 H 3.147857 1.079836 2.883742 4.047559 4.417578 34 H 5.199858 5.465444 4.172769 2.767810 2.221938 35 H 7.560454 6.962846 6.334101 5.356717 3.801082 36 H 5.993250 4.922216 2.756507 2.181299 2.207949 37 H 9.261946 9.314079 7.004430 5.732027 5.879288 38 H 11.216932 11.001124 8.601480 7.405154 7.374314 39 H 13.435904 13.013453 10.601849 9.482856 9.313151 40 H 12.418658 11.381256 9.209792 8.389550 7.931454 41 H 9.949244 8.987043 6.786339 5.912683 5.499383 42 H 4.146320 2.668713 1.085649 2.172398 2.890659 43 H 3.887877 3.187107 1.093252 2.118674 3.547963 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451234 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734293 4.059677 3.632850 2.647740 22 C 3.128125 4.172711 4.686546 4.607354 3.886697 23 C 4.790082 5.656438 6.386707 6.666202 6.162326 24 C 4.884366 5.635046 6.061679 6.220499 5.790627 25 C 6.137225 6.716056 6.954573 7.133729 6.849805 26 C 7.198849 7.755496 8.104060 8.401458 8.147705 27 C 8.404902 8.860925 9.076030 9.369859 9.204983 28 C 8.695309 9.062548 9.054557 9.247645 9.157038 29 C 7.845717 8.196800 8.046695 8.117361 8.028853 30 C 6.539428 6.989697 6.936615 6.983392 6.796711 31 C 10.057156 10.353696 10.262145 10.457794 10.434414 32 H 5.712778 6.406085 7.117441 6.712094 5.850027 33 H 5.494500 6.094464 5.989996 4.894894 3.895370 34 H 1.081341 2.107192 3.397247 3.834325 3.427681 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480818 4.386724 4.374309 3.697526 2.720654 37 H 5.621164 6.436081 7.254291 7.636096 7.173249 38 H 7.241188 7.862581 8.393927 8.766101 8.459424 39 H 9.260052 9.711607 9.997653 10.354980 10.196804 40 H 8.343343 8.613666 8.285732 8.266447 8.245423 41 H 5.996434 6.431640 6.234709 6.138047 5.939619 42 H 4.294285 5.224987 5.239458 4.222168 2.925573 43 H 4.685454 5.878160 6.282432 5.517272 4.194777 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101020 4.727541 3.028288 2.508331 1.398862 27 C 7.280010 5.975168 4.410517 3.777517 2.419809 28 C 7.443656 6.306686 5.215526 4.270786 2.796419 29 C 6.471965 5.509337 4.953614 3.761157 2.419309 30 C 5.113932 4.125239 3.772145 2.483227 1.398126 31 C 8.819408 7.723128 6.626442 5.705140 4.230784 32 H 6.348454 7.350290 9.046744 9.484216 10.919361 33 H 5.014010 6.459825 8.786250 8.610951 9.787346 34 H 2.967340 3.102827 4.351217 4.743593 6.085923 35 H 4.877111 5.313074 6.774184 6.362257 7.073245 36 H 1.084870 2.121855 4.471041 3.898654 4.925921 37 H 4.931402 3.482236 1.079464 2.207233 2.944338 38 H 6.306317 4.853527 2.729305 2.737260 2.159375 39 H 8.227117 6.870859 5.071102 4.652075 3.402575 40 H 6.925262 6.141061 5.894621 4.628627 3.402082 41 H 4.447606 3.718430 4.033941 2.669432 2.141462 42 H 2.762740 4.151786 6.481437 6.206896 7.346001 43 H 3.050943 4.061716 6.028475 6.063863 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255537 13.655727 12.788389 11.412781 33 H 11.072743 12.192580 12.176331 11.025926 9.778817 34 H 7.005810 8.283779 8.744257 8.033643 6.708561 35 H 8.162834 9.021107 8.927891 7.947630 6.963128 36 H 6.255256 7.311956 7.287593 6.188067 4.900778 37 H 2.916134 4.251985 5.292865 5.313957 4.314295 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622712 9.728046 9.736729 8.631421 7.368769 43 H 8.446390 9.647131 9.872849 8.940177 7.632223 31 32 33 34 35 31 C 0.000000 32 H 15.068103 0.000000 33 H 13.463348 4.162532 0.000000 34 H 10.136875 5.622705 6.053673 0.000000 35 H 10.050505 8.158412 6.985532 4.186686 0.000000 36 H 8.601261 6.922402 4.898834 3.975927 5.121020 37 H 6.633202 9.729427 9.759381 5.055981 7.586272 38 H 4.580809 11.775663 11.291994 6.888506 8.508488 39 H 2.671459 14.060660 13.174293 9.059476 9.920852 40 H 2.672927 13.270484 11.201589 8.650103 8.128508 41 H 4.597317 10.792749 8.889298 6.311491 6.307879 42 H 11.037757 5.196473 2.577771 4.780637 6.213941 43 H 11.225307 4.789981 3.559174 4.774577 7.292873 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619257 2.249328 0.000000 39 H 8.315939 4.701400 2.453659 0.000000 40 H 6.497777 6.335637 4.948827 4.293529 0.000000 41 H 4.081637 4.784160 4.286893 4.948528 2.479366 42 H 2.505698 7.486135 8.872204 10.704161 8.879219 43 H 3.184674 6.905693 8.509092 10.529534 9.356853 41 42 43 41 H 0.000000 42 H 6.531868 0.000000 43 H 6.980800 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426005555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000049 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2714 1739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000579 0.000000048 -0.000000149 2 9 0.000000452 0.000001248 -0.000000135 3 9 0.000000821 -0.000000282 0.000000200 4 8 -0.000000246 -0.000000361 -0.000000213 5 1 -0.000000554 -0.000000101 0.000000019 6 7 0.000000417 -0.000000469 0.000000167 7 7 -0.000000352 -0.000000079 -0.000000208 8 7 -0.000000115 -0.000000335 0.000000435 9 7 0.000000017 -0.000000122 -0.000000058 10 7 0.000000024 0.000000057 -0.000000074 11 6 -0.000000125 -0.000000584 0.000000001 12 6 0.000000624 -0.000000683 0.000000212 13 6 0.000000246 -0.000000567 0.000000046 14 6 -0.000000480 0.000000056 0.000000390 15 6 0.000000591 -0.000000053 -0.000000392 16 6 0.000000096 0.000000583 -0.000000123 17 6 0.000000149 0.000000536 -0.000000056 18 6 0.000000897 0.000000824 0.000000090 19 6 0.000000864 0.000000497 0.000000186 20 6 0.000000566 -0.000000004 0.000000259 21 6 0.000000177 -0.000000222 0.000000326 22 6 -0.000000362 0.000000107 -0.000000129 23 6 -0.000000730 0.000000176 -0.000000307 24 6 -0.000000443 0.000000033 -0.000000046 25 6 -0.000000312 -0.000000001 -0.000000112 26 6 -0.000000535 0.000000169 -0.000000270 27 6 -0.000000546 0.000000087 -0.000000161 28 6 -0.000000142 0.000000061 -0.000000050 29 6 0.000000187 0.000000015 -0.000000066 30 6 0.000000027 -0.000000046 -0.000000006 31 6 -0.000000177 0.000000101 0.000000159 32 1 -0.000000257 -0.000000175 -0.000000073 33 1 0.000000600 -0.000000681 0.000000360 34 1 -0.000000160 0.000000543 -0.000000225 35 1 0.000000906 0.000000918 0.000000063 36 1 0.000000227 -0.000000397 0.000000182 37 1 -0.000000970 0.000000292 -0.000000272 38 1 -0.000000825 0.000000239 -0.000000280 39 1 -0.000000724 0.000000247 -0.000000228 40 1 0.000000389 -0.000000118 0.000000150 41 1 0.000000258 -0.000000146 0.000000097 42 1 0.000000319 -0.000000647 0.000000260 43 1 -0.000000223 -0.000000766 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000395 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 0.000000073 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 40 DE= 1.20D-10 DEPred=-4.94D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00228 0.00306 0.00825 0.01109 Eigenvalues --- 0.01321 0.01475 0.01557 0.01668 0.01805 Eigenvalues --- 0.01880 0.01902 0.01992 0.02077 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02198 0.02205 Eigenvalues --- 0.02213 0.02232 0.02241 0.02243 0.02381 Eigenvalues --- 0.02438 0.02504 0.02544 0.02559 0.02614 Eigenvalues --- 0.02888 0.03780 0.04400 0.05287 0.05676 Eigenvalues --- 0.05875 0.05881 0.06464 0.06674 0.07485 Eigenvalues --- 0.08260 0.08442 0.09290 0.10496 0.12400 Eigenvalues --- 0.13177 0.14401 0.15806 0.15905 0.15997 Eigenvalues --- 0.15999 0.16003 0.16012 0.16019 0.16047 Eigenvalues --- 0.16528 0.17735 0.18980 0.19456 0.21069 Eigenvalues --- 0.22049 0.22546 0.22712 0.22942 0.23824 Eigenvalues --- 0.23922 0.24191 0.24364 0.24514 0.24991 Eigenvalues --- 0.25044 0.25536 0.25898 0.26827 0.27935 Eigenvalues --- 0.29164 0.30138 0.30835 0.31926 0.32866 Eigenvalues --- 0.33285 0.34220 0.34390 0.34960 0.35020 Eigenvalues --- 0.35286 0.35328 0.35363 0.35438 0.35454 Eigenvalues --- 0.35476 0.35617 0.35644 0.35750 0.35870 Eigenvalues --- 0.35971 0.36189 0.36565 0.40487 0.42229 Eigenvalues --- 0.42729 0.43392 0.44527 0.46059 0.46188 Eigenvalues --- 0.46900 0.47754 0.48649 0.48914 0.49565 Eigenvalues --- 0.51161 0.51195 0.51747 0.52691 0.53431 Eigenvalues --- 0.54614 0.56324 0.57313 0.58831 0.60642 Eigenvalues --- 0.64836 0.67762 1.31972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.05973592D-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: 0.26588 0.73412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00001 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 -0.00000 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-0.93417 D37 2.83536 0.00000 0.00001 -0.00000 0.00000 2.83536 D38 1.52779 -0.00000 0.00000 -0.00000 0.00000 1.52779 D39 -0.04784 -0.00000 0.00000 -0.00000 0.00000 -0.04784 D40 -2.56729 -0.00000 -0.00000 -0.00000 -0.00000 -2.56730 D41 2.45171 -0.00000 0.00000 -0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 -0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 0.00000 -0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 -0.00000 -0.00000 0.00000 -0.00000 2.66407 D45 -2.35269 0.00000 -0.00000 -0.00000 -0.00000 -2.35269 D46 0.21415 0.00000 0.00000 -0.00000 0.00000 0.21415 D47 -2.87674 -0.00000 -0.00001 -0.00000 -0.00001 -2.87675 D48 0.27801 -0.00000 -0.00001 -0.00000 -0.00001 0.27800 D49 -0.28583 -0.00000 -0.00001 0.00000 -0.00001 -0.28584 D50 2.86892 -0.00000 -0.00001 0.00000 -0.00001 2.86891 D51 2.28572 -0.00000 -0.00001 -0.00000 -0.00001 2.28571 D52 -0.84271 -0.00000 -0.00001 -0.00000 -0.00001 -0.84272 D53 0.08180 0.00000 0.00002 0.00000 0.00002 0.08181 D54 3.06642 0.00000 0.00001 0.00000 0.00001 3.06643 D55 -2.46767 0.00000 0.00001 -0.00000 0.00001 -2.46766 D56 0.51696 0.00000 0.00001 -0.00000 0.00001 0.51696 D57 1.25106 0.00000 0.00002 0.00000 0.00002 1.25107 D58 -2.04751 0.00000 0.00001 0.00000 0.00002 -2.04749 D59 -0.19822 0.00000 0.00001 0.00000 0.00001 -0.19822 D60 -2.55590 -0.00000 0.00000 0.00000 0.00001 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03764 -0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 -0.00000 0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73280 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0.00000 0.00001 0.00178 D92 -3.13701 0.00000 0.00001 0.00000 0.00001 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13768 -0.00000 -0.00001 -0.00000 -0.00001 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00001 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.668833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674408 5.298337 7.287577 2 9 0 -1.138050 7.910586 3.752460 3 9 0 3.818696 9.714064 3.890311 4 8 0 3.131789 5.688422 4.876424 5 1 0 3.392944 5.428571 3.966934 6 7 0 5.361983 7.361403 0.982703 7 7 0 4.546676 5.968679 2.548582 8 7 0 5.013008 7.103281 3.124369 9 7 0 2.002966 7.549959 8.467925 10 7 0 -0.396931 9.351698 15.462541 11 6 0 4.776062 6.175401 1.265692 12 6 0 5.488587 7.918878 2.171542 13 6 0 4.923096 7.276432 4.564232 14 6 0 3.513664 7.003140 5.051568 15 6 0 2.371910 8.053208 4.904682 16 6 0 1.031612 7.535118 4.535053 17 6 0 0.075981 8.370240 4.094172 18 6 0 0.272283 9.802965 4.216020 19 6 0 1.549434 10.217252 4.189907 20 6 0 2.586975 9.407349 4.364592 21 6 0 3.010210 7.632043 6.282842 22 6 0 2.259039 6.940581 7.350210 23 6 0 1.041810 5.497517 8.870138 24 6 0 1.310585 6.747816 9.347473 25 6 0 0.937084 7.290387 10.666672 26 6 0 0.276711 6.508466 11.620255 27 6 0 -0.068638 7.033705 12.852562 28 6 0 0.244930 8.362046 13.155130 29 6 0 0.905572 9.152201 12.211247 30 6 0 1.246221 8.617251 10.980718 31 6 0 -0.110360 8.910287 14.432082 32 1 0 4.511060 5.444689 0.515194 33 1 0 5.902907 8.892681 2.386234 34 1 0 0.828072 6.477933 4.636198 35 1 0 -0.575454 10.420224 4.506568 36 1 0 3.610379 8.438046 6.691618 37 1 0 0.516729 4.688298 9.354593 38 1 0 0.028893 5.475503 11.404429 39 1 0 -0.579939 6.420424 13.585459 40 1 0 1.148390 10.182070 12.446470 41 1 0 1.757912 9.222406 10.243112 42 1 0 5.251696 8.282831 4.804686 43 1 0 5.584098 6.553607 5.049823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218316 0.000000 3 F 5.969760 5.276445 0.000000 4 O 2.844254 4.942958 4.201197 0.000000 5 H 3.741256 5.170716 4.307271 0.981273 0.000000 6 N 7.589854 7.086860 4.046101 4.788914 4.064307 7 N 5.581878 6.126699 4.044515 2.738485 1.906446 8 N 5.633504 6.235524 2.971403 2.934366 2.477736 9 N 2.563391 5.677293 5.379106 4.199814 5.166356 10 N 9.356828 11.821677 12.321499 11.744672 12.724113 11 C 6.830271 6.646173 4.508582 3.997271 3.125297 12 C 6.898480 6.812613 2.994227 4.224432 3.717094 13 C 4.677974 6.148058 2.759695 2.414129 2.472391 14 C 3.359904 4.914223 2.964907 1.380213 1.915795 15 C 3.708640 3.696995 2.424991 2.484034 2.968265 16 C 3.604548 2.336849 3.596017 2.817368 3.214994 17 C 4.710562 1.342356 3.981877 4.140293 4.435296 18 C 5.629573 2.405208 3.562448 5.053946 5.379209 19 C 5.814371 3.568563 2.343610 4.846179 5.136118 20 C 5.124510 4.060889 1.355048 3.793312 4.079018 21 C 2.870547 4.867082 3.273022 2.402177 3.219503 22 C 1.744328 5.042314 4.700600 2.906752 3.875367 23 C 1.715912 6.063442 7.091477 4.511564 5.438198 24 C 2.544903 6.217075 6.698497 4.942608 5.918346 25 C 3.991265 7.245492 7.752223 6.396091 7.374557 26 C 4.710633 8.116014 9.086999 7.369070 8.333690 27 C 6.084305 9.204586 10.130036 8.698924 9.670231 28 C 6.771847 9.514550 10.021808 9.166198 10.145847 29 C 6.299675 8.790283 8.834022 8.411505 9.381957 30 C 4.983756 7.644072 7.621975 7.028215 7.998078 31 C 8.202167 10.775429 11.278851 10.592570 11.572156 32 H 7.343922 6.962255 5.486196 4.580625 3.628355 33 H 7.404234 7.239210 2.698305 4.914002 4.560546 34 H 3.022836 2.588267 4.469086 2.447069 2.850902 35 H 6.247368 2.680200 4.492994 6.022490 6.399686 36 H 3.736432 5.609318 3.085278 3.329325 4.065478 37 H 2.446410 6.671232 8.125250 5.281362 6.152031 38 H 4.437069 8.114433 9.422844 7.231055 8.163049 39 H 6.782660 9.960921 11.144145 9.495264 10.453879 40 H 7.123322 9.272176 8.975378 9.023986 9.976787 41 H 4.913297 7.227450 6.696764 6.570991 7.513782 42 H 5.279104 6.486494 2.222161 3.351135 3.507646 43 H 4.676422 6.979385 3.801263 2.606229 2.690633 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206528 6.633968 6.149265 0.000000 10 N 15.709617 14.235674 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206254 14.606264 13 C 3.609320 2.432027 1.453021 4.882703 12.303762 14 C 4.483336 2.898649 2.443800 3.775276 11.366478 15 C 4.980065 3.824405 3.323743 3.617469 10.991858 16 C 5.603702 4.330759 4.245942 4.051078 11.169185 17 C 6.216173 5.305041 5.188443 4.849314 11.420451 18 C 6.505429 5.979343 5.563674 5.113707 11.275448 19 C 5.742609 5.452319 4.777921 5.061777 11.472132 20 C 4.829466 4.354627 3.568265 4.541840 11.492226 21 C 5.804788 4.367174 3.777134 2.407460 9.941463 22 C 7.095809 5.406802 5.046637 1.298538 8.870038 23 C 9.184204 7.243490 7.166781 2.301763 7.770744 24 C 9.314488 7.569957 7.249918 1.377109 6.862206 25 C 10.647254 8.982174 8.575225 2.457228 5.387853 26 C 11.821379 10.040877 9.745070 3.741904 4.827104 27 C 13.057280 11.340520 10.975686 4.876792 3.506118 28 C 13.242111 11.693250 11.177442 5.071496 2.591436 29 C 12.212565 10.805533 10.180395 4.217097 3.508166 30 C 10.884712 9.434450 8.843246 2.833002 4.829710 31 C 14.602444 13.098039 12.545060 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600502 16.210376 33 H 2.146465 3.227306 2.130426 7.348429 14.521999 34 H 5.889388 4.294822 4.493370 4.148704 11.268046 35 H 7.551634 7.063015 6.644057 5.529830 11.009403 36 H 6.067865 4.913163 4.058845 2.554945 9.686196 37 H 10.035463 8.012592 8.053841 3.344276 7.738805 38 H 11.857945 9.953875 9.800534 4.101632 5.628009 39 H 13.965004 12.177804 11.881993 5.842637 3.485584 40 H 12.535090 11.281365 10.550628 4.846352 3.489157 41 H 10.109789 8.807369 8.109429 2.451208 5.648230 42 H 3.933033 3.307923 2.066827 4.950825 12.109473 43 H 4.152509 2.770305 2.082224 5.049816 12.329912 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075741 3.610187 1.516141 0.000000 15 C 4.748511 4.147502 2.688463 1.558146 0.000000 16 C 5.153490 5.059455 3.900181 2.590438 1.483725 17 C 5.908332 5.761644 4.991182 3.821418 2.455346 18 C 6.492125 5.910965 5.304213 4.363910 2.818570 19 C 5.941272 4.987309 4.491117 3.864087 2.422903 20 C 4.984052 3.929933 3.168300 2.666629 1.473652 21 C 5.514693 4.809098 2.595999 1.471400 1.576114 22 C 6.628897 6.181072 3.869324 2.619494 2.689106 23 C 8.498928 8.396905 6.063806 4.791496 4.901588 24 C 8.812059 8.385766 6.017397 4.834619 4.750669 25 C 10.215644 9.658075 7.288913 6.184712 5.986748 26 C 11.294781 10.882605 8.483285 7.339633 7.202431 27 C 12.588223 12.072716 9.678467 8.584248 8.376423 28 C 12.910125 12.179144 9.842120 8.843018 8.525804 29 C 11.985291 11.104989 8.839448 7.917171 7.532850 30 C 10.620929 9.802397 7.515883 6.549921 6.205122 31 C 14.307710 13.514879 11.197304 10.235467 9.882692 32 H 1.080469 3.133793 4.463157 4.899211 5.536058 33 H 3.147857 1.079836 2.883741 4.047574 4.417605 34 H 5.199852 5.465460 4.172768 2.767811 2.221938 35 H 7.560458 6.962879 6.334098 5.356713 3.801081 36 H 5.993250 4.922224 2.756509 2.181300 2.207951 37 H 9.261950 9.314089 7.004432 5.732027 5.879288 38 H 11.216928 11.001116 8.601446 7.405143 7.374348 39 H 13.435902 13.013450 10.601825 9.482850 9.313179 40 H 12.418663 11.381278 9.209821 8.389558 7.931433 41 H 9.949249 8.987067 6.786375 5.912693 5.499351 42 H 4.146320 2.668713 1.085649 2.172398 2.890656 43 H 3.887880 3.187097 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352952 1.327761 0.000000 21 C 2.641782 3.734289 4.059668 3.632844 2.647740 22 C 3.128124 4.172703 4.686533 4.607345 3.886696 23 C 4.790082 5.656431 6.386695 6.666194 6.162326 24 C 4.884369 5.635040 6.061668 6.220492 5.790629 25 C 6.137229 6.716050 6.954561 7.133722 6.849809 26 C 7.198887 7.755541 8.104100 8.401487 8.147729 27 C 8.404934 8.860961 9.076061 9.369883 9.205003 28 C 8.695310 9.062537 9.054540 9.247635 9.157041 29 C 7.845686 8.196742 8.046626 8.117314 8.028836 30 C 6.539393 6.989634 6.936542 6.983341 6.796690 31 C 10.057156 10.353683 10.262125 10.457783 10.434416 32 H 5.712768 6.406080 7.117438 6.712086 5.850013 33 H 5.494535 6.094511 5.990047 4.894941 3.895406 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480818 4.386718 4.374297 3.697516 2.720653 37 H 5.621162 6.436069 7.254275 7.636085 7.173247 38 H 7.241256 7.862670 8.394010 8.766160 8.459463 39 H 9.260102 9.711670 9.997713 10.355025 10.196836 40 H 8.343291 8.613574 8.285625 8.266372 8.245390 41 H 5.996365 6.431527 6.234580 6.137954 5.939575 42 H 4.294285 5.224988 5.239455 4.222165 2.925570 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348452 7.350289 9.046745 9.484215 10.919360 33 H 5.014026 6.459839 8.786263 8.610964 9.787359 34 H 2.967344 3.102832 4.351224 4.743603 6.085933 35 H 4.877099 5.313056 6.774166 6.362239 7.073226 36 H 1.084869 2.121854 4.471041 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033938 2.669432 2.141462 42 H 2.762740 4.151786 6.481436 6.206894 7.345999 43 H 3.050944 4.061718 6.028476 6.063862 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255537 13.655725 12.788387 11.412779 33 H 11.072746 12.192585 12.176346 11.025950 9.778841 34 H 7.005853 8.283815 8.744263 8.033621 6.708536 35 H 8.162878 9.021140 8.927864 7.947540 6.963033 36 H 6.255245 7.311947 7.287593 6.188077 4.900790 37 H 2.916135 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728030 9.736729 8.631439 7.368788 43 H 8.446359 9.647106 9.872851 8.940206 7.632255 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463363 4.162533 0.000000 34 H 10.136880 5.622693 6.053701 0.000000 35 H 10.050475 8.158409 6.985583 4.186687 0.000000 36 H 8.601261 6.922400 4.898847 3.975930 5.121003 37 H 6.633199 9.729429 9.759394 5.055985 7.586249 38 H 4.580809 11.775663 11.291988 6.888578 8.508583 39 H 2.671459 14.060661 13.174293 9.059530 9.920921 40 H 2.672927 13.270481 11.201620 8.650062 8.128369 41 H 4.597317 10.792746 8.889332 6.311436 6.307718 42 H 11.037758 5.196473 2.577771 4.780637 6.213936 43 H 11.225310 4.789986 3.559158 4.774578 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497794 6.335631 4.948827 4.293529 0.000000 41 H 4.081663 4.784155 4.286893 4.948529 2.479366 42 H 2.505698 7.486136 8.872168 10.704135 8.879250 43 H 3.184677 6.905697 8.509033 10.529491 9.356903 41 42 43 41 H 0.000000 42 H 6.531907 0.000000 43 H 6.980863 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427541245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000065 0.000046 -0.000030 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1039 318. 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 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000632 0.000000110 -0.000000205 2 9 0.000000245 0.000001150 -0.000000178 3 9 0.000000718 -0.000000241 0.000000251 4 8 -0.000000378 -0.000000114 -0.000000092 5 1 -0.000000441 -0.000000130 -0.000000097 6 7 0.000000344 -0.000000498 0.000000155 7 7 -0.000000280 -0.000000239 0.000000041 8 7 0.000000053 -0.000000592 0.000000093 9 7 -0.000000138 -0.000000067 -0.000000017 10 7 0.000000002 0.000000040 -0.000000067 11 6 -0.000000077 -0.000000283 -0.000000015 12 6 0.000000453 -0.000000544 0.000000306 13 6 0.000000082 -0.000000542 0.000000176 14 6 -0.000000091 -0.000000291 0.000000136 15 6 0.000000190 0.000000156 0.000000022 16 6 0.000000169 0.000000485 -0.000000086 17 6 0.000000431 0.000000837 -0.000000051 18 6 0.000000732 0.000000720 0.000000058 19 6 0.000000890 0.000000367 0.000000170 20 6 0.000000753 0.000000069 0.000000158 21 6 0.000000123 -0.000000164 0.000000070 22 6 -0.000000274 -0.000000080 -0.000000076 23 6 -0.000000688 0.000000171 -0.000000178 24 6 -0.000000394 0.000000060 -0.000000125 25 6 -0.000000307 0.000000056 -0.000000102 26 6 -0.000000564 0.000000164 -0.000000213 27 6 -0.000000525 0.000000061 -0.000000220 28 6 -0.000000141 0.000000049 -0.000000095 29 6 0.000000166 -0.000000011 -0.000000026 30 6 0.000000046 -0.000000078 -0.000000019 31 6 -0.000000138 0.000000154 0.000000169 32 1 -0.000000237 -0.000000175 -0.000000036 33 1 0.000000637 -0.000000721 0.000000308 34 1 -0.000000182 0.000000551 -0.000000171 35 1 0.000000941 0.000000953 0.000000055 36 1 0.000000255 -0.000000403 0.000000155 37 1 -0.000000944 0.000000273 -0.000000323 38 1 -0.000000870 0.000000267 -0.000000293 39 1 -0.000000755 0.000000260 -0.000000235 40 1 0.000000417 -0.000000121 0.000000161 41 1 0.000000276 -0.000000149 0.000000118 42 1 0.000000332 -0.000000708 0.000000231 43 1 -0.000000199 -0.000000803 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001150 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000035 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 41 DE= -2.64D-11 DEPred=-5.67D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00045 0.00264 0.00298 0.00815 0.01109 Eigenvalues --- 0.01337 0.01472 0.01559 0.01665 0.01805 Eigenvalues --- 0.01883 0.01907 0.01988 0.02078 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02221 0.02233 0.02241 0.02246 0.02383 Eigenvalues --- 0.02434 0.02507 0.02543 0.02562 0.02613 Eigenvalues --- 0.02887 0.03788 0.04411 0.05300 0.05680 Eigenvalues --- 0.05872 0.05898 0.06520 0.06701 0.07492 Eigenvalues --- 0.08231 0.08449 0.09288 0.10508 0.12468 Eigenvalues --- 0.13178 0.14315 0.15805 0.15905 0.15997 Eigenvalues --- 0.16000 0.16003 0.16013 0.16020 0.16048 Eigenvalues --- 0.16517 0.17783 0.19037 0.19430 0.21065 Eigenvalues --- 0.22047 0.22574 0.22703 0.22941 0.23823 Eigenvalues --- 0.23944 0.24187 0.24373 0.24513 0.24991 Eigenvalues --- 0.25055 0.25579 0.25893 0.26844 0.27927 Eigenvalues --- 0.29168 0.30137 0.30823 0.31906 0.32891 Eigenvalues --- 0.33283 0.34190 0.34389 0.34969 0.35031 Eigenvalues --- 0.35295 0.35331 0.35361 0.35438 0.35452 Eigenvalues --- 0.35476 0.35618 0.35643 0.35752 0.35871 Eigenvalues --- 0.35972 0.36193 0.36558 0.40442 0.42256 Eigenvalues --- 0.42726 0.43306 0.44423 0.46058 0.46196 Eigenvalues --- 0.46897 0.47740 0.48638 0.48941 0.49557 Eigenvalues --- 0.51145 0.51281 0.51770 0.52675 0.53457 Eigenvalues --- 0.54608 0.56300 0.57367 0.58847 0.60623 Eigenvalues --- 0.64836 0.67616 1.32875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.16231750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68483 0.31517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 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1.79625 0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 -0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 -0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 -0.00000 0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 -0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 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0.00000 2.12208 A59 2.08767 0.00000 -0.00000 0.00000 0.00000 2.08767 A60 2.07344 0.00000 -0.00000 0.00000 -0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10002 A63 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A74 2.07367 0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 A77 3.14204 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D37 2.83536 0.00000 -0.00000 0.00000 0.00000 2.83536 D38 1.52779 0.00000 -0.00000 0.00000 0.00000 1.52780 D39 -0.04784 0.00000 -0.00000 0.00000 0.00000 -0.04784 D40 -2.56730 0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 -0.00000 -0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 -0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 -0.00001 -0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00000 -0.00001 -0.00000 2.28571 D52 -0.84272 0.00000 0.00000 -0.00001 -0.00000 -0.84272 D53 0.08181 -0.00000 -0.00001 0.00001 0.00000 0.08182 D54 3.06643 -0.00000 -0.00000 0.00001 0.00000 3.06644 D55 -2.46766 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-0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00247 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000023 0.000004 NO Predicted change in Energy=-1.560384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674432 5.298329 7.287587 2 9 0 -1.138056 7.910564 3.752475 3 9 0 3.818683 9.714061 3.890297 4 8 0 3.131797 5.688420 4.876428 5 1 0 3.392940 5.428575 3.966932 6 7 0 5.361999 7.361409 0.982701 7 7 0 4.546650 5.968701 2.548571 8 7 0 5.013005 7.103290 3.124365 9 7 0 2.002967 7.549960 8.467925 10 7 0 -0.396941 9.351706 15.462536 11 6 0 4.776049 6.175421 1.265683 12 6 0 5.488610 7.918878 2.171542 13 6 0 4.923096 7.276438 4.564228 14 6 0 3.513666 7.003141 5.051569 15 6 0 2.371908 8.053203 4.904682 16 6 0 1.031611 7.535106 4.535059 17 6 0 0.075974 8.370223 4.094181 18 6 0 0.272271 9.802950 4.216026 19 6 0 1.549420 10.217241 4.189907 20 6 0 2.586966 9.407343 4.364588 21 6 0 3.010213 7.632043 6.282843 22 6 0 2.259046 6.940579 7.350213 23 6 0 1.041831 5.497511 8.870147 24 6 0 1.310592 6.747815 9.347476 25 6 0 0.937086 7.290389 10.666672 26 6 0 0.276679 6.508479 11.620241 27 6 0 -0.068672 7.033720 12.852547 28 6 0 0.244925 8.362051 13.155127 29 6 0 0.905599 9.152195 12.211257 30 6 0 1.246251 8.617243 10.980729 31 6 0 -0.110367 8.910294 14.432078 32 1 0 4.511034 5.444717 0.515181 33 1 0 5.902952 8.892670 2.386240 34 1 0 0.828076 6.477920 4.636206 35 1 0 -0.575467 10.420205 4.506578 36 1 0 3.610379 8.438049 6.691616 37 1 0 0.516762 4.688287 9.354607 38 1 0 0.028835 5.475525 11.404406 39 1 0 -0.580000 6.420448 13.585434 40 1 0 1.148440 10.182056 12.446489 41 1 0 1.757966 9.222390 10.243134 42 1 0 5.251693 8.282837 4.804682 43 1 0 5.584101 6.553614 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307263 0.981273 0.000000 6 N 7.589864 7.086885 4.046098 4.788925 4.064318 7 N 5.581873 6.126672 4.044488 2.738482 1.906445 8 N 5.633504 6.235524 2.971394 2.934369 2.477741 9 N 2.563391 5.677282 5.379110 4.199814 5.166356 10 N 9.356828 11.821661 12.321505 11.744673 12.724113 11 C 6.830275 6.646164 4.508561 3.997276 3.125303 12 C 6.898488 6.812644 2.994237 4.224442 3.717105 13 C 4.677971 6.148058 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817368 3.214983 17 C 4.710567 1.342356 3.981875 4.140294 4.435284 18 C 5.629578 2.405208 3.562448 5.053946 5.379198 19 C 5.814374 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063440 7.091481 4.511563 5.438196 24 C 2.544903 6.217065 6.698502 4.942608 5.918345 25 C 3.991265 7.245478 7.752228 6.396092 7.374556 26 C 4.710633 8.115976 9.087001 7.369072 8.333691 27 C 6.084305 9.204550 10.130038 8.698926 9.670232 28 C 6.771847 9.514534 10.021814 9.166199 10.145847 29 C 6.299675 8.790288 8.834032 8.411504 9.381955 30 C 4.983756 7.644081 7.621984 7.028213 7.998076 31 C 8.202167 10.775413 11.278857 10.592571 11.572156 32 H 7.343924 6.962233 5.486169 4.580628 3.628358 33 H 7.404247 7.239262 2.698341 4.914015 4.560559 34 H 3.022842 2.588267 4.469084 2.447069 2.850891 35 H 6.247373 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609317 3.085285 3.329325 4.065478 37 H 2.446410 6.671235 8.125255 5.281360 6.152029 38 H 4.437069 8.114376 9.422842 7.231058 8.163052 39 H 6.782661 9.960871 11.144145 9.495267 10.453881 40 H 7.123322 9.272196 8.975390 9.023984 9.976785 41 H 4.913297 7.227481 6.696777 6.570988 7.513779 42 H 5.279101 6.486496 2.222166 3.351135 3.507649 43 H 4.676417 6.979385 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303765 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824384 3.323741 3.617467 10.991856 16 C 5.603720 4.330734 4.245941 4.051072 11.169178 17 C 6.216195 5.305013 5.188442 4.849305 11.420439 18 C 6.505447 5.979314 5.563672 5.113698 11.275435 19 C 5.742621 5.452290 4.777917 5.061771 11.472124 20 C 4.829474 4.354600 3.568260 4.541839 11.492225 21 C 5.804795 4.367165 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387854 26 C 11.821389 10.040877 9.745075 3.741905 4.827104 27 C 13.057289 11.340519 10.975691 4.876792 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212570 10.805525 10.180393 4.217097 3.508166 30 C 10.884717 9.434442 8.843243 2.833002 4.829711 31 C 14.602451 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522013 34 H 5.889407 4.294801 4.493370 4.148699 11.268039 35 H 7.551652 7.062986 6.644055 5.529819 11.009386 36 H 6.067869 4.913156 4.058845 2.554946 9.686197 37 H 10.035473 8.012589 8.053841 3.344276 7.738806 38 H 11.857956 9.953878 9.800543 4.101634 5.628009 39 H 13.965015 12.177806 11.882000 5.842637 3.485584 40 H 12.535093 11.281355 10.550624 4.846351 3.489158 41 H 10.109793 8.807357 8.109422 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950826 12.109475 43 H 4.152504 2.770317 2.082224 5.049821 12.329919 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748503 4.147521 2.688463 1.558146 0.000000 16 C 5.153482 5.059479 3.900181 2.590438 1.483726 17 C 5.908322 5.761673 4.991182 3.821418 2.455346 18 C 6.492111 5.910992 5.304213 4.363910 2.818570 19 C 5.941256 4.987332 4.491116 3.864086 2.422902 20 C 4.984037 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750667 25 C 10.215644 9.658084 7.288916 6.184712 5.986746 26 C 11.294784 10.882617 8.483294 7.339635 7.202422 27 C 12.588225 12.072727 9.678475 8.584250 8.376415 28 C 12.910125 12.179153 9.842123 8.843018 8.525801 29 C 11.985289 11.104995 8.839445 7.917170 7.532853 30 C 10.620927 9.802402 7.515879 6.549919 6.205126 31 C 14.307710 13.514887 11.197307 10.235468 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536043 33 H 3.147857 1.079836 2.883740 4.047590 4.417638 34 H 5.199849 5.465483 4.172768 2.767811 2.221938 35 H 7.560445 6.962906 6.334097 5.356711 3.801080 36 H 5.993248 4.922230 2.756509 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732026 5.879290 38 H 11.216933 11.001131 8.601459 7.405147 7.374335 39 H 13.435906 13.013463 10.601836 9.482852 9.313168 40 H 12.418659 11.381282 9.209814 8.389556 7.931440 41 H 9.949245 8.987070 6.786364 5.912689 5.499362 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059666 3.632842 2.647741 22 C 3.128122 4.172700 4.686530 4.607343 3.886697 23 C 4.790083 5.656431 6.386695 6.666195 6.162329 24 C 4.884364 5.635033 6.061661 6.220488 5.790629 25 C 6.137223 6.716040 6.954551 7.133716 6.849808 26 C 7.198868 7.755511 8.104071 8.401468 8.147720 27 C 8.404916 8.860933 9.076032 9.369865 9.204996 28 C 8.695303 9.062525 9.054528 9.247628 9.157040 29 C 7.845691 8.196747 8.046633 8.117320 8.028842 30 C 6.539400 6.989643 6.936551 6.983350 6.796698 31 C 10.057149 10.353671 10.262113 10.457776 10.434415 32 H 5.712751 6.406058 7.117412 6.712059 5.849989 33 H 5.494576 6.094561 5.990099 4.894991 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697516 2.720655 37 H 5.621165 6.436072 7.254279 7.636088 7.173251 38 H 7.241227 7.862626 8.393966 8.766131 8.459448 39 H 9.260078 9.711632 9.997674 10.354999 10.196824 40 H 8.343304 8.613592 8.285645 8.266388 8.245402 41 H 5.996385 6.431555 6.234610 6.137978 5.939591 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967344 3.102830 4.351224 4.743598 6.085926 35 H 4.877096 5.313052 6.774165 6.362229 7.073212 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652075 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206895 7.346000 43 H 3.050945 4.061719 6.028474 6.063866 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072763 12.192602 12.176360 11.025962 9.778853 34 H 7.005834 8.283798 8.744257 8.033625 6.708542 35 H 8.162841 9.021104 8.927847 7.947546 6.963043 36 H 6.255250 7.311951 7.287595 6.188075 4.900786 37 H 2.916134 4.251984 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622700 9.728037 9.736731 8.631434 7.368782 43 H 8.446375 9.647121 9.872857 8.940203 7.632250 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136874 5.622680 6.053736 0.000000 35 H 10.050458 8.158383 6.985636 4.186687 0.000000 36 H 8.601263 6.922396 4.898860 3.975930 5.121001 37 H 6.633200 9.729432 9.759406 5.055987 7.586253 38 H 4.580810 11.775664 11.292008 6.888549 8.508529 39 H 2.671459 14.060661 13.174311 9.059506 9.920872 40 H 2.672927 13.270475 11.201629 8.650073 8.128392 41 H 4.597318 10.792741 8.889341 6.311453 6.307753 42 H 11.037760 5.196472 2.577769 4.780638 6.213937 43 H 11.225317 4.789994 3.559141 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619245 2.249331 0.000000 39 H 8.315932 4.701400 2.453659 0.000000 40 H 6.497790 6.335633 4.948827 4.293529 0.000000 41 H 4.081654 4.784157 4.286893 4.948529 2.479366 42 H 2.505698 7.486133 8.872181 10.704146 8.879241 43 H 3.184679 6.905693 8.509058 10.529513 9.356893 41 42 43 41 H 0.000000 42 H 6.531894 0.000000 43 H 6.980847 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428526690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000042 -0.000031 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3221 3096. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000707 0.000000133 -0.000000206 2 9 0.000000219 0.000001152 -0.000000207 3 9 0.000000640 -0.000000263 0.000000349 4 8 -0.000000400 -0.000000084 -0.000000151 5 1 -0.000000449 -0.000000104 -0.000000026 6 7 0.000000269 -0.000000301 -0.000000060 7 7 0.000000053 -0.000000193 0.000000044 8 7 0.000000044 -0.000000561 -0.000000058 9 7 -0.000000055 -0.000000048 0.000000012 10 7 -0.000000032 0.000000105 0.000000084 11 6 -0.000000181 -0.000000548 0.000000297 12 6 0.000000260 -0.000000559 0.000000586 13 6 0.000000069 -0.000000634 0.000000028 14 6 -0.000000029 -0.000000171 -0.000000061 15 6 0.000000248 0.000000112 -0.000000035 16 6 0.000000135 0.000000545 0.000000018 17 6 0.000000419 0.000000702 -0.000000024 18 6 0.000000737 0.000000757 0.000000026 19 6 0.000001056 0.000000390 0.000000180 20 6 0.000000761 0.000000020 0.000000115 21 6 0.000000026 -0.000000208 0.000000029 22 6 -0.000000147 -0.000000099 -0.000000060 23 6 -0.000000725 0.000000161 -0.000000295 24 6 -0.000000368 0.000000016 -0.000000082 25 6 -0.000000310 0.000000082 -0.000000085 26 6 -0.000000587 0.000000162 -0.000000104 27 6 -0.000000408 0.000000441 -0.000000052 28 6 -0.000000181 0.000000096 0.000000055 29 6 -0.000000053 -0.000000162 0.000000238 30 6 -0.000000011 0.000000006 0.000000093 31 6 0.000000053 -0.000000161 -0.000000558 32 1 -0.000000183 -0.000000177 -0.000000062 33 1 0.000000624 -0.000000655 0.000000301 34 1 -0.000000173 0.000000569 -0.000000167 35 1 0.000000901 0.000000983 0.000000060 36 1 0.000000240 -0.000000391 0.000000147 37 1 -0.000000984 0.000000273 -0.000000320 38 1 -0.000000808 0.000000218 -0.000000275 39 1 -0.000000634 0.000000250 -0.000000295 40 1 0.000000344 -0.000000182 0.000000073 41 1 0.000000212 -0.000000116 0.000000055 42 1 0.000000288 -0.000000751 0.000000238 43 1 -0.000000173 -0.000000803 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001152 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000089 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 42 DE= 1.82D-12 DEPred=-1.56D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00080 0.00193 0.00300 0.00823 0.01118 Eigenvalues --- 0.01326 0.01467 0.01566 0.01688 0.01805 Eigenvalues --- 0.01883 0.01907 0.02015 0.02080 0.02094 Eigenvalues --- 0.02119 0.02170 0.02179 0.02204 0.02209 Eigenvalues --- 0.02224 0.02232 0.02242 0.02249 0.02387 Eigenvalues --- 0.02449 0.02494 0.02544 0.02563 0.02617 Eigenvalues --- 0.02879 0.03783 0.04448 0.05281 0.05699 Eigenvalues --- 0.05885 0.05894 0.06519 0.06680 0.07492 Eigenvalues --- 0.08251 0.08403 0.09291 0.10436 0.12343 Eigenvalues --- 0.13163 0.14224 0.15814 0.15913 0.15999 Eigenvalues --- 0.16000 0.16003 0.16013 0.16017 0.16048 Eigenvalues --- 0.16499 0.17774 0.19029 0.19392 0.21064 Eigenvalues --- 0.22044 0.22593 0.22712 0.22940 0.23829 Eigenvalues --- 0.23915 0.24206 0.24368 0.24536 0.24993 Eigenvalues --- 0.25052 0.25511 0.25893 0.26842 0.27938 Eigenvalues --- 0.29161 0.30144 0.30832 0.31895 0.32870 Eigenvalues --- 0.33294 0.34183 0.34389 0.34961 0.35019 Eigenvalues --- 0.35298 0.35331 0.35361 0.35437 0.35455 Eigenvalues --- 0.35475 0.35619 0.35645 0.35766 0.35872 Eigenvalues --- 0.35973 0.36196 0.36597 0.40634 0.42228 Eigenvalues --- 0.42727 0.43272 0.45083 0.46062 0.46190 Eigenvalues --- 0.46893 0.47717 0.48635 0.48917 0.49572 Eigenvalues --- 0.51136 0.51305 0.51767 0.52682 0.53446 Eigenvalues --- 0.54594 0.56328 0.57443 0.58860 0.60815 Eigenvalues --- 0.64844 0.67825 1.32040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.50698799D-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: 0.16452 0.83548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 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1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 -0.00000 0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 0.00000 1.90634 A6 2.09386 -0.00000 -0.00000 0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 0.00000 -0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12554 A12 1.92750 -0.00000 -0.00000 0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 0.00000 2.21069 A14 2.14496 0.00000 -0.00000 0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 0.00000 1.88727 A17 1.90069 -0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 -0.00000 -0.00000 0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A20 1.90872 -0.00000 -0.00000 0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 -0.00000 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0.00473 D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.893870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298331 7.287582 2 9 0 -1.138053 7.910587 3.752474 3 9 0 3.818695 9.714058 3.890302 4 8 0 3.131789 5.688419 4.876425 5 1 0 3.392932 5.428574 3.966929 6 7 0 5.361999 7.361404 0.982702 7 7 0 4.546648 5.968695 2.548571 8 7 0 5.013004 7.103283 3.124365 9 7 0 2.002967 7.549958 8.467925 10 7 0 -0.396945 9.351705 15.462534 11 6 0 4.776047 6.175416 1.265682 12 6 0 5.488611 7.918871 2.171544 13 6 0 4.923096 7.276429 4.564229 14 6 0 3.513665 7.003138 5.051568 15 6 0 2.371912 8.053205 4.904683 16 6 0 1.031612 7.535116 4.535058 17 6 0 0.075980 8.370239 4.094182 18 6 0 0.272284 9.802965 4.216030 19 6 0 1.549435 10.217249 4.189911 20 6 0 2.586976 9.407346 4.364591 21 6 0 3.010213 7.632040 6.282843 22 6 0 2.259043 6.940578 7.350211 23 6 0 1.041821 5.497513 8.870143 24 6 0 1.310589 6.747815 9.347474 25 6 0 0.937085 7.290387 10.666672 26 6 0 0.276716 6.508464 11.620257 27 6 0 -0.068636 7.033706 12.852562 28 6 0 0.244923 8.362050 13.155127 29 6 0 0.905560 9.152205 12.211241 30 6 0 1.246213 8.617254 10.980714 31 6 0 -0.110370 8.910292 14.432077 32 1 0 4.511030 5.444714 0.515180 33 1 0 5.902954 8.892663 2.386243 34 1 0 0.828072 6.477931 4.636204 35 1 0 -0.575452 10.420223 4.506582 36 1 0 3.610384 8.438043 6.691618 37 1 0 0.516743 4.688293 9.354600 38 1 0 0.028905 5.475500 11.404434 39 1 0 -0.579934 6.420424 13.585461 40 1 0 1.148372 10.182076 12.446461 41 1 0 1.757901 9.222410 10.243106 42 1 0 5.251698 8.282826 4.804685 43 1 0 5.584098 6.553601 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201196 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589863 7.086883 4.046098 4.788923 4.064317 7 N 5.581874 6.126675 4.044491 2.738482 1.906445 8 N 5.633504 6.235525 2.971394 2.934369 2.477740 9 N 2.563391 5.677282 5.379110 4.199814 5.166356 10 N 9.356828 11.821657 12.321505 11.744673 12.724113 11 C 6.830274 6.646166 4.508562 3.997275 3.125302 12 C 6.898487 6.812641 2.994235 4.224441 3.717104 13 C 4.677972 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604552 2.336849 3.596016 2.817369 3.214984 17 C 4.710566 1.342356 3.981876 4.140294 4.435285 18 C 5.629577 2.405208 3.562448 5.053947 5.379199 19 C 5.814373 3.568562 2.343610 4.846178 5.136108 20 C 5.124513 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063440 7.091481 4.511563 5.438196 24 C 2.544903 6.217067 6.698502 4.942608 5.918345 25 C 3.991265 7.245479 7.752228 6.396092 7.374556 26 C 4.710633 8.116004 9.087004 7.369070 8.333690 27 C 6.084305 9.204573 10.130041 8.698924 9.670231 28 C 6.771847 9.514532 10.021814 9.166199 10.145847 29 C 6.299675 8.790262 8.834028 8.411506 9.381957 30 C 4.983756 7.644053 7.621980 7.028215 7.998078 31 C 8.202167 10.775410 11.278857 10.592571 11.572156 32 H 7.343924 6.962237 5.486171 4.580628 3.628358 33 H 7.404245 7.239257 2.698336 4.914014 4.560558 34 H 3.022841 2.588267 4.469084 2.447070 2.850892 35 H 6.247372 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671232 8.125254 5.281361 6.152030 38 H 4.437069 8.114428 9.422848 7.231054 8.163048 39 H 6.782660 9.960910 11.144150 9.495264 10.453879 40 H 7.123322 9.272152 8.975384 9.023987 9.976787 41 H 4.913297 7.227430 6.696769 6.570992 7.513782 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979385 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149266 0.000000 10 N 15.709623 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483343 2.898642 2.443800 3.775276 11.366479 15 C 4.980075 3.824386 3.323741 3.617467 10.991855 16 C 5.603718 4.330737 4.245942 4.051073 11.169176 17 C 6.216193 5.305017 5.188443 4.849306 11.420436 18 C 6.505446 5.979317 5.563672 5.113699 11.275432 19 C 5.742620 5.452293 4.777917 5.061772 11.472122 20 C 4.829472 4.354603 3.568260 4.541839 11.492224 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406797 5.046638 1.298538 8.870038 23 C 9.184212 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647261 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040874 9.745071 3.741904 4.827104 27 C 13.057287 11.340517 10.975687 4.876792 3.506118 28 C 13.242117 11.693247 11.177444 5.071496 2.591436 29 C 12.212571 10.805529 10.180397 4.217097 3.508166 30 C 10.884718 9.434446 8.843248 2.833003 4.829710 31 C 14.602451 13.098036 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348442 14.522012 34 H 5.889405 4.294804 4.493371 4.148699 11.268037 35 H 7.551651 7.062990 6.644055 5.529819 11.009382 36 H 6.067868 4.913157 4.058845 2.554946 9.686198 37 H 10.035472 8.012590 8.053841 3.344276 7.738805 38 H 11.857952 9.953872 9.800534 4.101632 5.628009 39 H 13.965012 12.177802 11.881994 5.842637 3.485584 40 H 12.535095 11.281360 10.550631 4.846352 3.489158 41 H 10.109795 8.807364 8.109431 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950826 12.109476 43 H 4.152504 2.770316 2.082224 5.049821 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748503 4.147518 2.688462 1.558145 0.000000 16 C 5.153484 5.059477 3.900181 2.590438 1.483726 17 C 5.908324 5.761670 4.991182 3.821418 2.455346 18 C 6.492113 5.910990 5.304213 4.363910 2.818570 19 C 5.941258 4.987329 4.491116 3.864086 2.422902 20 C 4.984038 3.929949 3.168298 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471401 1.576114 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385774 6.017397 4.834619 4.750668 25 C 10.215644 9.658083 7.288915 6.184712 5.986746 26 C 11.294782 10.882613 8.483286 7.339633 7.202430 27 C 12.588224 12.072723 9.678469 8.584248 8.376421 28 C 12.910125 12.179152 9.842123 8.843018 8.525801 29 C 11.985290 11.104998 8.839452 7.917172 7.532846 30 C 10.620929 9.802405 7.515887 6.549922 6.205118 31 C 14.307710 13.514887 11.197308 10.235468 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047588 4.417634 34 H 5.199850 5.465481 4.172769 2.767811 2.221938 35 H 7.560447 6.962903 6.334097 5.356712 3.801080 36 H 5.993248 4.922229 2.756509 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732026 5.879289 38 H 11.216931 11.001123 8.601445 7.405143 7.374348 39 H 13.435904 13.013458 10.601826 9.482850 9.313178 40 H 12.418661 11.381286 9.209826 8.389559 7.931428 41 H 9.949247 8.987076 6.786380 5.912694 5.499347 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128122 4.172700 4.686530 4.607343 3.886697 23 C 4.790083 5.656431 6.386695 6.666195 6.162329 24 C 4.884365 5.635034 6.061662 6.220489 5.790630 25 C 6.137223 6.716040 6.954551 7.133717 6.849808 26 C 7.198883 7.755533 8.104093 8.401484 8.147729 27 C 8.404929 8.860951 9.076051 9.369878 9.205003 28 C 8.695302 9.062523 9.054526 9.247627 9.157039 29 C 7.845677 8.196726 8.046610 8.117304 8.028833 30 C 6.539384 6.989619 6.936526 6.983332 6.796688 31 C 10.057147 10.353669 10.262110 10.457774 10.434414 32 H 5.712754 6.406062 7.117416 6.712063 5.849992 33 H 5.494571 6.094556 5.990093 4.894984 3.895442 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697515 2.720655 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241255 7.862666 8.394007 8.766159 8.459464 39 H 9.260098 9.711662 9.997705 10.355021 10.196836 40 H 8.343280 8.613556 8.285605 8.266360 8.245387 41 H 5.996355 6.431510 6.234562 6.137942 5.939571 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484214 10.919358 33 H 5.014041 6.459853 8.786274 8.610977 9.787371 34 H 2.967344 3.102830 4.351224 4.743599 6.085927 35 H 4.877096 5.313052 6.774165 6.362230 7.073213 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206894 7.346000 43 H 3.050945 4.061719 6.028474 6.063865 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072758 12.192598 12.176359 11.025964 9.778855 34 H 7.005849 8.283810 8.744256 8.033612 6.708528 35 H 8.162868 9.021127 8.927845 7.947517 6.963012 36 H 6.255245 7.311948 7.287595 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728030 9.736732 8.631442 7.368791 43 H 8.446362 9.647110 9.872858 8.940216 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136872 5.622683 6.053733 0.000000 35 H 10.050455 8.158387 6.985630 4.186687 0.000000 36 H 8.601264 6.922396 4.898858 3.975930 5.121000 37 H 6.633199 9.729432 9.759405 5.055986 7.586250 38 H 4.580810 11.775664 11.291998 6.888576 8.508578 39 H 2.671459 14.060661 13.174304 9.059525 9.920910 40 H 2.672927 13.270476 11.201634 8.650052 8.128343 41 H 4.597318 10.792741 8.889348 6.311426 6.307694 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225319 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872167 10.704135 8.879255 43 H 3.184679 6.905695 8.509033 10.529495 9.356914 41 42 43 41 H 0.000000 42 H 6.531911 0.000000 43 H 6.980873 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429133625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000030 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3059 3017. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3214 1103. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000676 0.000000113 -0.000000192 2 9 0.000000292 0.000001159 -0.000000168 3 9 0.000000931 -0.000000187 0.000000217 4 8 -0.000000427 -0.000000089 -0.000000114 5 1 -0.000000430 -0.000000112 -0.000000061 6 7 0.000000316 -0.000000431 0.000000236 7 7 -0.000000265 -0.000000430 0.000000022 8 7 0.000000174 -0.000000438 0.000000080 9 7 -0.000000118 -0.000000085 -0.000000062 10 7 0.000000005 0.000000044 -0.000000061 11 6 -0.000000058 -0.000000284 0.000000050 12 6 0.000000342 -0.000000550 0.000000147 13 6 -0.000000000 -0.000000615 0.000000184 14 6 -0.000000011 -0.000000272 0.000000003 15 6 0.000000254 0.000000029 0.000000095 16 6 0.000000028 0.000000524 -0.000000090 17 6 0.000000433 0.000000881 -0.000000061 18 6 0.000000799 0.000000708 0.000000090 19 6 0.000000755 0.000000415 0.000000140 20 6 0.000000543 0.000000042 0.000000219 21 6 0.000000035 -0.000000221 0.000000042 22 6 -0.000000175 -0.000000032 -0.000000018 23 6 -0.000000692 0.000000159 -0.000000232 24 6 -0.000000369 0.000000055 -0.000000133 25 6 -0.000000311 0.000000076 -0.000000078 26 6 -0.000000604 0.000000174 -0.000000199 27 6 -0.000000515 0.000000206 -0.000000159 28 6 -0.000000153 0.000000061 -0.000000039 29 6 0.000000123 -0.000000050 0.000000081 30 6 0.000000058 -0.000000072 0.000000039 31 6 -0.000000086 0.000000057 -0.000000054 32 1 -0.000000221 -0.000000167 -0.000000016 33 1 0.000000654 -0.000000720 0.000000337 34 1 -0.000000162 0.000000539 -0.000000160 35 1 0.000000990 0.000000927 0.000000036 36 1 0.000000260 -0.000000378 0.000000138 37 1 -0.000000957 0.000000264 -0.000000322 38 1 -0.000000872 0.000000255 -0.000000289 39 1 -0.000000724 0.000000264 -0.000000265 40 1 0.000000402 -0.000000155 0.000000134 41 1 0.000000264 -0.000000139 0.000000100 42 1 0.000000328 -0.000000688 0.000000240 43 1 -0.000000156 -0.000000838 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000025 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 43 DE= -6.05D-11 DEPred=-4.89D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00046 0.00260 0.00348 0.00821 0.01103 Eigenvalues --- 0.01334 0.01470 0.01578 0.01680 0.01805 Eigenvalues --- 0.01881 0.01911 0.01995 0.02076 0.02096 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02220 0.02232 0.02243 0.02244 0.02380 Eigenvalues --- 0.02434 0.02507 0.02545 0.02560 0.02615 Eigenvalues --- 0.02886 0.03794 0.04427 0.05290 0.05669 Eigenvalues --- 0.05866 0.05885 0.06515 0.06689 0.07488 Eigenvalues --- 0.08249 0.08445 0.09288 0.10538 0.12767 Eigenvalues --- 0.13191 0.14310 0.15806 0.15920 0.15998 Eigenvalues --- 0.15999 0.16003 0.16013 0.16020 0.16049 Eigenvalues --- 0.16505 0.17787 0.19122 0.19435 0.21075 Eigenvalues --- 0.22051 0.22593 0.22692 0.22940 0.23837 Eigenvalues --- 0.23937 0.24184 0.24375 0.24515 0.24993 Eigenvalues --- 0.25056 0.25537 0.25895 0.26859 0.27951 Eigenvalues --- 0.29188 0.30141 0.30823 0.31906 0.32886 Eigenvalues --- 0.33285 0.34185 0.34387 0.34977 0.35060 Eigenvalues --- 0.35281 0.35330 0.35362 0.35440 0.35458 Eigenvalues --- 0.35476 0.35616 0.35643 0.35762 0.35872 Eigenvalues --- 0.35973 0.36191 0.36561 0.40506 0.42239 Eigenvalues --- 0.42730 0.43332 0.44908 0.46073 0.46196 Eigenvalues --- 0.46922 0.47826 0.48718 0.48943 0.49676 Eigenvalues --- 0.51165 0.51429 0.51780 0.52685 0.53465 Eigenvalues --- 0.54623 0.56332 0.57358 0.58851 0.60713 Eigenvalues --- 0.64840 0.67864 1.32930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.89250526D-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: 0.85483 0.14517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 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-0.00000 -0.00000 0.00472 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.335234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298331 7.287582 2 9 0 -1.138054 7.910584 3.752473 3 9 0 3.818693 9.714059 3.890303 4 8 0 3.131790 5.688420 4.876424 5 1 0 3.392934 5.428574 3.966929 6 7 0 5.361999 7.361405 0.982703 7 7 0 4.546652 5.968694 2.548572 8 7 0 5.013005 7.103284 3.124366 9 7 0 2.002966 7.549958 8.467924 10 7 0 -0.396941 9.351705 15.462535 11 6 0 4.776050 6.175416 1.265684 12 6 0 5.488609 7.918873 2.171544 13 6 0 4.923095 7.276431 4.564229 14 6 0 3.513664 7.003138 5.051568 15 6 0 2.371910 8.053205 4.904683 16 6 0 1.031611 7.535115 4.535058 17 6 0 0.075978 8.370237 4.094181 18 6 0 0.272281 9.802962 4.216029 19 6 0 1.549432 10.217248 4.189911 20 6 0 2.586974 9.407346 4.364591 21 6 0 3.010212 7.632040 6.282843 22 6 0 2.259043 6.940578 7.350211 23 6 0 1.041821 5.497513 8.870143 24 6 0 1.310589 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276710 6.508467 11.620254 27 6 0 -0.068641 7.033708 12.852560 28 6 0 0.244925 8.362050 13.155127 29 6 0 0.905568 9.152203 12.211243 30 6 0 1.246220 8.617252 10.980716 31 6 0 -0.110368 8.910293 14.432077 32 1 0 4.511036 5.444712 0.515181 33 1 0 5.902950 8.892666 2.386243 34 1 0 0.828072 6.477930 4.636203 35 1 0 -0.575455 10.420221 4.506581 36 1 0 3.610382 8.438043 6.691617 37 1 0 0.516744 4.688292 9.354600 38 1 0 0.028893 5.475504 11.404430 39 1 0 -0.579943 6.420428 13.585457 40 1 0 1.148385 10.182073 12.446465 41 1 0 1.757912 9.222407 10.243110 42 1 0 5.251696 8.282828 4.804685 43 1 0 5.584098 6.553604 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844254 4.942959 4.201196 0.000000 5 H 3.741255 5.170707 4.307264 0.981273 0.000000 6 N 7.589863 7.086883 4.046099 4.788923 4.064316 7 N 5.581875 6.126679 4.044494 2.738482 1.906445 8 N 5.633505 6.235526 2.971396 2.934369 2.477740 9 N 2.563391 5.677283 5.379109 4.199814 5.166356 10 N 9.356828 11.821659 12.321502 11.744673 12.724113 11 C 6.830275 6.646169 4.508565 3.997275 3.125302 12 C 6.898487 6.812640 2.994235 4.224440 3.717103 13 C 4.677972 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424992 2.484034 2.968258 16 C 3.604552 2.336849 3.596016 2.817369 3.214985 17 C 4.710566 1.342356 3.981876 4.140294 4.435287 18 C 5.629577 2.405208 3.562448 5.053947 5.379201 19 C 5.814373 3.568562 2.343610 4.846179 5.136109 20 C 5.124513 4.060889 1.355048 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700603 2.906753 3.875366 23 C 1.715912 6.063440 7.091480 4.511564 5.438197 24 C 2.544903 6.217067 6.698501 4.942608 5.918346 25 C 3.991265 7.245480 7.752227 6.396092 7.374557 26 C 4.710633 8.116001 9.087002 7.369071 8.333691 27 C 6.084305 9.204571 10.130039 8.698925 9.670232 28 C 6.771847 9.514534 10.021812 9.166199 10.145847 29 C 6.299675 8.790267 8.834027 8.411506 9.381957 30 C 4.983756 7.644059 7.621979 7.028215 7.998078 31 C 8.202167 10.775412 11.278855 10.592571 11.572156 32 H 7.343925 6.962241 5.486174 4.580628 3.628358 33 H 7.404244 7.239254 2.698335 4.914013 4.560557 34 H 3.022841 2.588267 4.469084 2.447070 2.850893 35 H 6.247372 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085283 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281362 6.152031 38 H 4.437069 8.114421 9.422847 7.231055 8.163050 39 H 6.782661 9.960905 11.144148 9.495265 10.453880 40 H 7.123322 9.272161 8.975383 9.023987 9.976787 41 H 4.913297 7.227439 6.696768 6.570991 7.513781 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149266 0.000000 10 N 15.709622 14.235671 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606270 13 C 3.609320 2.432028 1.453021 4.882705 12.303764 14 C 4.483343 2.898642 2.443800 3.775276 11.366479 15 C 4.980075 3.824388 3.323742 3.617467 10.991855 16 C 5.603719 4.330741 4.245943 4.051073 11.169177 17 C 6.216193 5.305021 5.188444 4.849306 11.420438 18 C 6.505446 5.979321 5.563673 5.113699 11.275433 19 C 5.742621 5.452296 4.777918 5.061771 11.472122 20 C 4.829473 4.354606 3.568262 4.541838 11.492223 21 C 5.804794 4.367167 3.777133 2.407460 9.941463 22 C 7.095816 5.406797 5.046638 1.298538 8.870038 23 C 9.184212 7.243488 7.166782 2.301763 7.770744 24 C 9.314495 7.569954 7.249919 1.377109 6.862206 25 C 10.647261 8.982171 8.575226 2.457228 5.387853 26 C 11.821386 10.040876 9.745071 3.741904 4.827104 27 C 13.057287 11.340518 10.975688 4.876792 3.506118 28 C 13.242117 11.693247 11.177444 5.071496 2.591436 29 C 12.212570 10.805528 10.180395 4.217097 3.508166 30 C 10.884717 9.434446 8.843246 2.833002 4.829710 31 C 14.602449 13.098036 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348441 14.522009 34 H 5.889405 4.294807 4.493372 4.148699 11.268039 35 H 7.551651 7.062993 6.644056 5.529820 11.009383 36 H 6.067868 4.913157 4.058844 2.554946 9.686197 37 H 10.035472 8.012591 8.053842 3.344276 7.738805 38 H 11.857953 9.953874 9.800536 4.101633 5.628009 39 H 13.965011 12.177803 11.881995 5.842637 3.485584 40 H 12.535093 11.281360 10.550629 4.846352 3.489157 41 H 10.109794 8.807363 8.109429 2.451208 5.648230 42 H 3.933032 3.307923 2.066826 4.950825 12.109474 43 H 4.152505 2.770315 2.082224 5.049820 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610196 1.516141 0.000000 15 C 4.748505 4.147518 2.688463 1.558146 0.000000 16 C 5.153486 5.059476 3.900182 2.590438 1.483726 17 C 5.908326 5.761670 4.991182 3.821418 2.455346 18 C 6.492116 5.910989 5.304214 4.363910 2.818570 19 C 5.941261 4.987329 4.491116 3.864087 2.422902 20 C 4.984040 3.929948 3.168299 2.666628 1.473652 21 C 5.514692 4.809106 2.595999 1.471400 1.576113 22 C 6.628897 6.181080 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385774 6.017397 4.834619 4.750667 25 C 10.215644 9.658082 7.288914 6.184712 5.986746 26 C 11.294783 10.882613 8.483287 7.339633 7.202429 27 C 12.588225 12.072723 9.678469 8.584248 8.376420 28 C 12.910125 12.179151 9.842122 8.843018 8.525801 29 C 11.985290 11.104995 8.839450 7.917171 7.532847 30 C 10.620928 9.802403 7.515884 6.549921 6.205119 31 C 14.307710 13.514885 11.197307 10.235468 9.882689 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883740 4.047587 4.417632 34 H 5.199851 5.465480 4.172769 2.767811 2.221938 35 H 7.560450 6.962903 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004430 5.732027 5.879289 38 H 11.216932 11.001124 8.601447 7.405144 7.374346 39 H 13.435904 13.013458 10.601827 9.482850 9.313176 40 H 12.418661 11.381284 9.209823 8.389558 7.931430 41 H 9.949247 8.987073 6.786376 5.912693 5.499349 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187089 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128123 4.172700 4.686530 4.607343 3.886696 23 C 4.790083 5.656431 6.386694 6.666194 6.162328 24 C 4.884365 5.635034 6.061662 6.220488 5.790629 25 C 6.137223 6.716041 6.954551 7.133716 6.849807 26 C 7.198881 7.755531 8.104090 8.401481 8.147727 27 C 8.404927 8.860949 9.076049 9.369876 9.205001 28 C 8.695303 9.062524 9.054526 9.247627 9.157038 29 C 7.845679 8.196730 8.046613 8.117306 8.028833 30 C 6.539387 6.989624 6.936530 6.983334 6.796688 31 C 10.057148 10.353670 10.262111 10.457774 10.434413 32 H 5.712757 6.406066 7.117420 6.712066 5.849995 33 H 5.494569 6.094554 5.990091 4.894983 3.895440 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697515 2.720655 37 H 5.621163 6.436070 7.254277 7.636086 7.173249 38 H 7.241251 7.862661 8.394000 8.766154 8.459461 39 H 9.260095 9.711658 9.997700 10.355017 10.196833 40 H 8.343284 8.613562 8.285612 8.266363 8.245388 41 H 5.996360 6.431518 6.234569 6.137947 5.939573 42 H 4.294286 5.224989 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046747 9.484215 10.919359 33 H 5.014040 6.459852 8.786273 8.610976 9.787370 34 H 2.967344 3.102831 4.351224 4.743599 6.085928 35 H 4.877096 5.313052 6.774165 6.362230 7.073213 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481434 6.206893 7.345999 43 H 3.050945 4.061718 6.028474 6.063864 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655724 12.788384 11.412776 33 H 11.072757 12.192596 12.176357 11.025961 9.778852 34 H 7.005847 8.283809 8.744257 8.033615 6.708531 35 H 8.162864 9.021124 8.927846 7.947522 6.963018 36 H 6.255246 7.311948 7.287595 6.188078 4.900790 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728030 9.736730 8.631439 7.368788 43 H 8.446363 9.647110 9.872856 8.940211 7.632260 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136873 5.622685 6.053731 0.000000 35 H 10.050456 8.158391 6.985627 4.186687 0.000000 36 H 8.601263 6.922396 4.898857 3.975930 5.121000 37 H 6.633199 9.729433 9.759404 5.055986 7.586250 38 H 4.580809 11.775665 11.291999 6.888573 8.508571 39 H 2.671459 14.060662 13.174303 9.059523 9.920905 40 H 2.672927 13.270476 11.201631 8.650056 8.128351 41 H 4.597317 10.792742 8.889344 6.311431 6.307704 42 H 11.037759 5.196472 2.577770 4.780638 6.213937 43 H 11.225316 4.789993 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497795 6.335631 4.948827 4.293529 0.000000 41 H 4.081663 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872168 10.704135 8.879251 43 H 3.184678 6.905694 8.509036 10.529496 9.356908 41 42 43 41 H 0.000000 42 H 6.531907 0.000000 43 H 6.980867 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428463709 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2255 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2016 742. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000653 0.000000119 -0.000000218 2 9 0.000000343 0.000001177 -0.000000139 3 9 0.000001018 -0.000000180 0.000000152 4 8 -0.000000437 -0.000000135 -0.000000071 5 1 -0.000000426 -0.000000105 -0.000000093 6 7 0.000000266 -0.000000522 0.000000351 7 7 -0.000000372 -0.000000531 -0.000000032 8 7 0.000000162 -0.000000390 0.000000295 9 7 -0.000000077 -0.000000095 -0.000000071 10 7 -0.000000031 0.000000062 -0.000000024 11 6 0.000000013 -0.000000112 -0.000000104 12 6 0.000000456 -0.000000603 -0.000000107 13 6 0.000000013 -0.000000603 0.000000242 14 6 -0.000000029 -0.000000286 0.000000031 15 6 0.000000287 -0.000000011 0.000000138 16 6 0.000000012 0.000000508 -0.000000149 17 6 0.000000389 0.000000953 -0.000000094 18 6 0.000000829 0.000000675 0.000000092 19 6 0.000000708 0.000000389 0.000000142 20 6 0.000000448 0.000000115 0.000000263 21 6 0.000000026 -0.000000219 0.000000080 22 6 -0.000000221 -0.000000019 -0.000000013 23 6 -0.000000707 0.000000145 -0.000000229 24 6 -0.000000370 0.000000067 -0.000000136 25 6 -0.000000300 0.000000063 -0.000000084 26 6 -0.000000559 0.000000138 -0.000000150 27 6 -0.000000459 0.000000239 -0.000000130 28 6 -0.000000172 0.000000072 -0.000000017 29 6 0.000000044 -0.000000072 0.000000086 30 6 0.000000017 -0.000000011 0.000000020 31 6 -0.000000040 0.000000023 -0.000000127 32 1 -0.000000240 -0.000000153 0.000000016 33 1 0.000000648 -0.000000724 0.000000359 34 1 -0.000000161 0.000000520 -0.000000155 35 1 0.000001009 0.000000910 0.000000041 36 1 0.000000271 -0.000000369 0.000000141 37 1 -0.000000965 0.000000265 -0.000000316 38 1 -0.000000824 0.000000234 -0.000000283 39 1 -0.000000685 0.000000246 -0.000000256 40 1 0.000000363 -0.000000140 0.000000109 41 1 0.000000230 -0.000000134 0.000000077 42 1 0.000000337 -0.000000659 0.000000241 43 1 -0.000000158 -0.000000845 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000380 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 0.000000068 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 44 DE= 1.55D-11 DEPred=-1.34D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00076 0.00231 0.00311 0.00813 0.01120 Eigenvalues --- 0.01352 0.01465 0.01549 0.01668 0.01805 Eigenvalues --- 0.01884 0.01904 0.01993 0.02089 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02211 Eigenvalues --- 0.02230 0.02236 0.02243 0.02255 0.02387 Eigenvalues --- 0.02425 0.02502 0.02541 0.02562 0.02615 Eigenvalues --- 0.02860 0.03769 0.04459 0.05278 0.05682 Eigenvalues --- 0.05869 0.05888 0.06542 0.06692 0.07478 Eigenvalues --- 0.08243 0.08423 0.09285 0.10437 0.12132 Eigenvalues --- 0.13165 0.13984 0.15815 0.15910 0.15997 Eigenvalues --- 0.16000 0.16004 0.16013 0.16024 0.16049 Eigenvalues --- 0.16524 0.17767 0.19087 0.19351 0.21072 Eigenvalues --- 0.22035 0.22574 0.22638 0.22939 0.23837 Eigenvalues --- 0.23893 0.24199 0.24359 0.24493 0.24992 Eigenvalues --- 0.25033 0.25478 0.25895 0.26852 0.27936 Eigenvalues --- 0.29158 0.30131 0.30830 0.31911 0.32845 Eigenvalues --- 0.33274 0.34187 0.34388 0.34955 0.35027 Eigenvalues --- 0.35253 0.35328 0.35361 0.35441 0.35453 Eigenvalues --- 0.35476 0.35631 0.35645 0.35754 0.35872 Eigenvalues --- 0.35972 0.36200 0.36569 0.40529 0.42193 Eigenvalues --- 0.42718 0.43077 0.44028 0.46056 0.46191 Eigenvalues --- 0.46910 0.47801 0.48602 0.48933 0.49449 Eigenvalues --- 0.51122 0.51172 0.51791 0.52657 0.53502 Eigenvalues --- 0.54590 0.56282 0.57331 0.58856 0.60698 Eigenvalues --- 0.64861 0.67656 1.32443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.16276402D-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: 0.18181 0.81819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 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-0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 -0.00000 2.03989 R36 2.78642 0.00000 -0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04834 R47 2.04589 0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99987 0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 -0.00000 0.00000 1.92750 A13 2.21069 0.00000 -0.00000 0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 0.00000 -0.00000 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D37 2.83536 0.00000 0.00000 0.00000 0.00000 2.83536 D38 1.52780 0.00000 0.00000 0.00000 0.00000 1.52780 D39 -0.04784 -0.00000 -0.00000 0.00000 0.00000 -0.04783 D40 -2.56730 -0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 -0.00000 -0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 -0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 -0.00000 0.00000 -0.00000 0.09723 D44 2.66407 0.00000 -0.00000 0.00000 -0.00000 2.66407 D45 -2.35270 0.00000 -0.00000 0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 -0.00000 0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 -0.00000 0.00000 0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 -0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 0.00000 -0.00000 0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 -0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08181 -0.00000 0.00000 -0.00000 0.00000 0.08182 D54 3.06644 -0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 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D92 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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=-1.149581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674425 5.298328 7.287585 2 9 0 -1.138054 7.910587 3.752480 3 9 0 3.818694 9.714057 3.890302 4 8 0 3.131789 5.688418 4.876423 5 1 0 3.392928 5.428575 3.966926 6 7 0 5.362002 7.361406 0.982701 7 7 0 4.546640 5.968699 2.548566 8 7 0 5.013004 7.103283 3.124364 9 7 0 2.002968 7.549957 8.467925 10 7 0 -0.396951 9.351709 15.462530 11 6 0 4.776042 6.175422 1.265679 12 6 0 5.488616 7.918870 2.171544 13 6 0 4.923096 7.276427 4.564228 14 6 0 3.513665 7.003136 5.051568 15 6 0 2.371912 8.053204 4.904685 16 6 0 1.031612 7.535116 4.535061 17 6 0 0.075979 8.370239 4.094186 18 6 0 0.272283 9.802964 4.216034 19 6 0 1.549435 10.217249 4.189915 20 6 0 2.586976 9.407345 4.364593 21 6 0 3.010215 7.632038 6.282843 22 6 0 2.259045 6.940576 7.350212 23 6 0 1.041826 5.497510 8.870145 24 6 0 1.310592 6.747813 9.347475 25 6 0 0.937085 7.290387 10.666671 26 6 0 0.276717 6.508465 11.620257 27 6 0 -0.068637 7.033707 12.852561 28 6 0 0.244921 8.362052 13.155124 29 6 0 0.905558 9.152207 12.211238 30 6 0 1.246213 8.617254 10.980712 31 6 0 -0.110375 8.910296 14.432073 32 1 0 4.511021 5.444723 0.515174 33 1 0 5.902966 8.892658 2.386246 34 1 0 0.828071 6.477931 4.636207 35 1 0 -0.575452 10.420223 4.506588 36 1 0 3.610386 8.438040 6.691618 37 1 0 0.516750 4.688289 9.354603 38 1 0 0.028906 5.475500 11.404435 39 1 0 -0.579935 6.420426 13.585461 40 1 0 1.148369 10.182078 12.446457 41 1 0 1.757900 9.222410 10.243105 42 1 0 5.251699 8.282824 4.804685 43 1 0 5.584098 6.553598 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170703 4.307262 0.981273 0.000000 6 N 7.589866 7.086890 4.046098 4.788926 4.064319 7 N 5.581874 6.126670 4.044486 2.738481 1.906445 8 N 5.633505 6.235526 2.971393 2.934369 2.477742 9 N 2.563391 5.677279 5.379110 4.199815 5.166356 10 N 9.356828 11.821647 12.321502 11.744674 12.724113 11 C 6.830276 6.646165 4.508559 3.997276 3.125304 12 C 6.898490 6.812649 2.994238 4.224444 3.717106 13 C 4.677971 6.148059 2.759695 2.414129 2.472396 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968256 16 C 3.604555 2.336849 3.596016 2.817369 3.214982 17 C 4.710569 1.342356 3.981876 4.140294 4.435283 18 C 5.629580 2.405208 3.562448 5.053947 5.379197 19 C 5.814375 3.568562 2.343610 4.846178 5.136106 20 C 5.124515 4.060889 1.355048 3.793311 4.079008 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906753 3.875366 23 C 1.715912 6.063441 7.091481 4.511564 5.438197 24 C 2.544903 6.217064 6.698501 4.942609 5.918346 25 C 3.991265 7.245474 7.752227 6.396092 7.374557 26 C 4.710633 8.115999 9.087003 7.369071 8.333691 27 C 6.084305 9.204567 10.130040 8.698925 9.670232 28 C 6.771847 9.514524 10.021812 9.166200 10.145847 29 C 6.299675 8.790254 8.834026 8.411507 9.381957 30 C 4.983756 7.644047 7.621978 7.028216 7.998078 31 C 8.202167 10.775401 11.278855 10.592571 11.572157 32 H 7.343926 6.962233 5.486166 4.580629 3.628358 33 H 7.404248 7.239270 2.698346 4.914017 4.560561 34 H 3.022844 2.588267 4.469084 2.447070 2.850890 35 H 6.247375 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671234 8.125255 5.281362 6.152031 38 H 4.437069 8.114424 9.422848 7.231055 8.163050 39 H 6.782661 9.960903 11.144149 9.495265 10.453880 40 H 7.123322 9.272144 8.975382 9.023988 9.976787 41 H 4.913297 7.227423 6.696767 6.570992 7.513782 42 H 5.279100 6.486496 2.222167 3.351135 3.507650 43 H 4.676415 6.979385 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303767 14 C 4.483345 2.898640 2.443801 3.775277 11.366479 15 C 4.980078 3.824382 3.323742 3.617466 10.991852 16 C 5.603724 4.330733 4.245943 4.051070 11.169171 17 C 6.216198 5.305012 5.188444 4.849303 11.420428 18 C 6.505450 5.979311 5.563673 5.113696 11.275423 19 C 5.742623 5.452287 4.777917 5.061769 11.472116 20 C 4.829475 4.354598 3.568260 4.541837 11.492220 21 C 5.804795 4.367164 3.777133 2.407460 9.941463 22 C 7.095818 5.406796 5.046638 1.298538 8.870038 23 C 9.184215 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040875 9.745072 3.741904 4.827104 27 C 13.057289 11.340517 10.975688 4.876792 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212571 10.805528 10.180397 4.217097 3.508166 30 C 10.884719 9.434445 8.843248 2.833003 4.829710 31 C 14.602451 13.098035 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522014 34 H 5.889411 4.294801 4.493372 4.148697 11.268032 35 H 7.551655 7.062984 6.644055 5.529816 11.009371 36 H 6.067868 4.913155 4.058844 2.554947 9.686199 37 H 10.035475 8.012590 8.053842 3.344276 7.738805 38 H 11.857955 9.953873 9.800535 4.101632 5.628009 39 H 13.965014 12.177802 11.881995 5.842637 3.485584 40 H 12.535095 11.281359 10.550631 4.846352 3.489158 41 H 10.109795 8.807362 8.109431 2.451208 5.648230 42 H 3.933031 3.307923 2.066826 4.950825 12.109476 43 H 4.152503 2.770318 2.082225 5.049822 12.329924 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748502 4.147523 2.688463 1.558146 0.000000 16 C 5.153483 5.059483 3.900182 2.590438 1.483726 17 C 5.908322 5.761678 4.991183 3.821418 2.455346 18 C 6.492111 5.910997 5.304214 4.363910 2.818570 19 C 5.941255 4.987335 4.491116 3.864086 2.422902 20 C 4.984035 3.929954 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498932 8.396915 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750667 25 C 10.215645 9.658085 7.288916 6.184712 5.986744 26 C 11.294783 10.882615 8.483287 7.339633 7.202428 27 C 12.588225 12.072725 9.678470 8.584248 8.376419 28 C 12.910125 12.179154 9.842124 8.843018 8.525798 29 C 11.985289 11.104999 8.839453 7.917172 7.532843 30 C 10.620928 9.802406 7.515887 6.549922 6.205116 31 C 14.307710 13.514888 11.197309 10.235468 9.882686 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883740 4.047591 4.417642 34 H 5.199850 5.465487 4.172769 2.767811 2.221938 35 H 7.560444 6.962910 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261956 9.314099 7.004430 5.732026 5.879290 38 H 11.216933 11.001126 8.601446 7.405143 7.374347 39 H 13.435905 13.013460 10.601827 9.482850 9.313175 40 H 12.418660 11.381287 9.209827 8.389559 7.931425 41 H 9.949246 8.987076 6.786380 5.912694 5.499344 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686530 4.607343 3.886696 23 C 4.790083 5.656431 6.386695 6.666195 6.162329 24 C 4.884363 5.635031 6.061660 6.220487 5.790629 25 C 6.137220 6.716036 6.954547 7.133714 6.849806 26 C 7.198880 7.755529 8.104089 8.401481 8.147728 27 C 8.404925 8.860946 9.076046 9.369874 9.205001 28 C 8.695297 9.062517 9.054519 9.247621 9.157036 29 C 7.845672 8.196719 8.046602 8.117298 8.028829 30 C 6.539380 6.989614 6.936520 6.983327 6.796685 31 C 10.057142 10.353661 10.262102 10.457768 10.434411 32 H 5.712751 6.406057 7.117410 6.712057 5.849987 33 H 5.494582 6.094568 5.990106 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254278 7.636088 7.173251 38 H 7.241253 7.862663 8.394003 8.766157 8.459463 39 H 9.260094 9.711657 9.997699 10.355017 10.196834 40 H 8.343275 8.613548 8.285597 8.266353 8.245383 41 H 5.996351 6.431505 6.234555 6.137937 5.939568 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350287 9.046748 9.484215 10.919358 33 H 5.014045 6.459856 8.786277 8.610980 9.787374 34 H 2.967343 3.102830 4.351224 4.743597 6.085924 35 H 4.877096 5.313051 6.774166 6.362228 7.073208 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050945 4.061718 6.028473 6.063865 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255536 13.655722 12.788382 11.412774 33 H 11.072760 12.192600 12.176361 11.025966 9.778857 34 H 7.005846 8.283806 8.744251 8.033608 6.708524 35 H 8.162863 9.021121 8.927836 7.947508 6.963005 36 H 6.255246 7.311948 7.287596 6.188080 4.900792 37 H 2.916135 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728030 9.736732 8.631442 7.368791 43 H 8.446363 9.647112 9.872860 8.940218 7.632265 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136868 5.622682 6.053742 0.000000 35 H 10.050445 8.158382 6.985643 4.186687 0.000000 36 H 8.601264 6.922394 4.898860 3.975930 5.121000 37 H 6.633199 9.729434 9.759408 5.055987 7.586252 38 H 4.580809 11.775666 11.292002 6.888574 8.508574 39 H 2.671459 14.060662 13.174307 9.059522 9.920904 40 H 2.672927 13.270474 11.201636 8.650047 8.128333 41 H 4.597317 10.792739 8.889350 6.311422 6.307687 42 H 11.037761 5.196472 2.577769 4.780638 6.213937 43 H 11.225321 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872166 10.704135 8.879255 43 H 3.184678 6.905693 8.509034 10.529497 9.356917 41 42 43 41 H 0.000000 42 H 6.531911 0.000000 43 H 6.980875 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429202560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3222 1102. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000675 0.000000082 -0.000000210 2 9 0.000000203 0.000001144 -0.000000200 3 9 0.000000599 -0.000000288 0.000000333 4 8 -0.000000414 -0.000000128 -0.000000157 5 1 -0.000000447 -0.000000116 -0.000000018 6 7 0.000000295 -0.000000402 -0.000000003 7 7 -0.000000080 -0.000000178 0.000000001 8 7 0.000000079 -0.000000537 0.000000117 9 7 -0.000000120 -0.000000063 0.000000072 10 7 0.000000016 0.000000043 -0.000000058 11 6 -0.000000129 -0.000000466 0.000000165 12 6 0.000000300 -0.000000602 0.000000464 13 6 0.000000053 -0.000000589 0.000000055 14 6 -0.000000022 -0.000000134 -0.000000026 15 6 0.000000250 0.000000135 -0.000000018 16 6 0.000000171 0.000000511 -0.000000028 17 6 0.000000388 0.000000705 -0.000000028 18 6 0.000000759 0.000000751 0.000000006 19 6 0.000001135 0.000000391 0.000000163 20 6 0.000000759 0.000000084 0.000000123 21 6 0.000000057 -0.000000222 0.000000063 22 6 -0.000000208 -0.000000066 -0.000000070 23 6 -0.000000697 0.000000210 -0.000000246 24 6 -0.000000392 0.000000042 -0.000000092 25 6 -0.000000309 0.000000067 -0.000000100 26 6 -0.000000574 0.000000180 -0.000000243 27 6 -0.000000526 0.000000178 -0.000000160 28 6 -0.000000149 0.000000047 -0.000000050 29 6 0.000000144 -0.000000029 0.000000048 30 6 0.000000043 -0.000000101 0.000000015 31 6 -0.000000116 0.000000085 0.000000014 32 1 -0.000000206 -0.000000171 -0.000000057 33 1 0.000000635 -0.000000674 0.000000319 34 1 -0.000000173 0.000000545 -0.000000170 35 1 0.000000871 0.000000999 0.000000088 36 1 0.000000258 -0.000000392 0.000000143 37 1 -0.000000958 0.000000272 -0.000000324 38 1 -0.000000867 0.000000253 -0.000000287 39 1 -0.000000725 0.000000257 -0.000000252 40 1 0.000000403 -0.000000142 0.000000140 41 1 0.000000264 -0.000000138 0.000000102 42 1 0.000000291 -0.000000738 0.000000242 43 1 -0.000000188 -0.000000802 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001144 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000038 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 45 DE= -1.41D-11 DEPred=-1.15D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00282 0.00303 0.00819 0.01098 Eigenvalues --- 0.01325 0.01469 0.01594 0.01677 0.01805 Eigenvalues --- 0.01886 0.01911 0.02004 0.02079 0.02094 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02231 0.02234 0.02243 0.02247 0.02380 Eigenvalues --- 0.02443 0.02506 0.02545 0.02566 0.02616 Eigenvalues --- 0.02876 0.03793 0.04446 0.05277 0.05676 Eigenvalues --- 0.05868 0.05879 0.06518 0.06702 0.07486 Eigenvalues --- 0.08263 0.08457 0.09291 0.10524 0.12621 Eigenvalues --- 0.13184 0.14361 0.15806 0.15930 0.15997 Eigenvalues --- 0.15999 0.16003 0.16013 0.16026 0.16049 Eigenvalues --- 0.16506 0.17803 0.19127 0.19470 0.21084 Eigenvalues --- 0.22052 0.22577 0.22715 0.22943 0.23843 Eigenvalues --- 0.23979 0.24201 0.24375 0.24512 0.24992 Eigenvalues --- 0.25040 0.25526 0.25900 0.26867 0.27987 Eigenvalues --- 0.29177 0.30129 0.30832 0.31896 0.32893 Eigenvalues --- 0.33288 0.34220 0.34393 0.34967 0.35065 Eigenvalues --- 0.35303 0.35324 0.35361 0.35440 0.35461 Eigenvalues --- 0.35477 0.35616 0.35642 0.35771 0.35873 Eigenvalues --- 0.35973 0.36200 0.36586 0.40484 0.42268 Eigenvalues --- 0.42731 0.43424 0.45057 0.46064 0.46209 Eigenvalues --- 0.46899 0.47758 0.48686 0.48978 0.49770 Eigenvalues --- 0.51160 0.51248 0.51782 0.52702 0.53496 Eigenvalues --- 0.54577 0.56427 0.57368 0.58865 0.60717 Eigenvalues --- 0.64831 0.68229 1.32884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.41989415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86949 0.13051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 -0.00000 -0.00000 -0.00000 -0.00000 -0.01056 D4 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D5 -0.80114 0.00000 0.00000 0.00000 0.00001 -0.80114 D6 1.75660 -0.00000 0.00000 0.00000 0.00001 1.75661 D7 2.97809 0.00000 0.00000 0.00000 0.00001 2.97809 D8 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D9 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D11 -3.12448 0.00000 0.00000 0.00000 0.00000 -3.12448 D12 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D13 3.12697 0.00000 -0.00000 -0.00000 -0.00000 3.12697 D14 0.00468 -0.00000 -0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 -0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D18 -3.13027 0.00000 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D36 -0.93417 -0.00000 -0.00000 -0.00000 -0.00000 -0.93417 D37 2.83536 -0.00000 -0.00000 -0.00000 -0.00000 2.83536 D38 1.52780 -0.00000 -0.00000 -0.00000 -0.00000 1.52779 D39 -0.04783 0.00000 -0.00000 -0.00000 -0.00000 -0.04783 D40 -2.56729 -0.00000 -0.00000 -0.00000 -0.00000 -2.56730 D41 2.45172 0.00000 -0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 -0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 0.00000 0.00000 -2.35270 D46 0.21415 -0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87675 0.00000 -0.00000 -0.00000 -0.00000 -2.87675 D48 0.27800 0.00000 -0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 0.00000 0.00000 -0.00000 0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 -0.00000 -0.00000 -0.00000 2.28571 D52 -0.84272 0.00000 -0.00000 -0.00000 -0.00000 -0.84272 D53 0.08182 0.00000 -0.00000 0.00000 0.00000 0.08182 D54 3.06644 0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46765 0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 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=-2.925370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298333 7.287580 2 9 0 -1.138054 7.910587 3.752472 3 9 0 3.818693 9.714059 3.890300 4 8 0 3.131788 5.688420 4.876424 5 1 0 3.392933 5.428574 3.966930 6 7 0 5.362001 7.361402 0.982704 7 7 0 4.546654 5.968692 2.548574 8 7 0 5.013006 7.103282 3.124367 9 7 0 2.002965 7.549959 8.467924 10 7 0 -0.396938 9.351702 15.462537 11 6 0 4.776053 6.175413 1.265685 12 6 0 5.488610 7.918871 2.171545 13 6 0 4.923095 7.276430 4.564230 14 6 0 3.513663 7.003139 5.051568 15 6 0 2.371910 8.053206 4.904682 16 6 0 1.031610 7.535117 4.535057 17 6 0 0.075978 8.370239 4.094180 18 6 0 0.272282 9.802965 4.216027 19 6 0 1.549433 10.217250 4.189909 20 6 0 2.586974 9.407347 4.364590 21 6 0 3.010211 7.632041 6.282842 22 6 0 2.259041 6.940580 7.350210 23 6 0 1.041817 5.497514 8.870141 24 6 0 1.310587 6.747815 9.347473 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276715 6.508465 11.620256 27 6 0 -0.068635 7.033705 12.852562 28 6 0 0.244926 8.362048 13.155128 29 6 0 0.905563 9.152204 12.211242 30 6 0 1.246214 8.617253 10.980714 31 6 0 -0.110366 8.910290 14.432079 32 1 0 4.511039 5.444709 0.515183 33 1 0 5.902950 8.892664 2.386243 34 1 0 0.828071 6.477932 4.636202 35 1 0 -0.575454 10.420224 4.506580 36 1 0 3.610381 8.438044 6.691617 37 1 0 0.516740 4.688294 9.354598 38 1 0 0.028902 5.475501 11.404433 39 1 0 -0.579933 6.420423 13.585461 40 1 0 1.148377 10.182075 12.446463 41 1 0 1.757902 9.222410 10.243107 42 1 0 5.251696 8.282828 4.804686 43 1 0 5.584097 6.553604 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170709 4.307264 0.981273 0.000000 6 N 7.589862 7.086885 4.046099 4.788922 4.064315 7 N 5.581874 6.126682 4.044494 2.738482 1.906445 8 N 5.633504 6.235527 2.971396 2.934368 2.477740 9 N 2.563391 5.677283 5.379111 4.199814 5.166356 10 N 9.356828 11.821662 12.321506 11.744672 12.724113 11 C 6.830274 6.646172 4.508565 3.997274 3.125301 12 C 6.898486 6.812641 2.994235 4.224440 3.717102 13 C 4.677972 6.148060 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708642 3.696996 2.424992 2.484034 2.968259 16 C 3.604551 2.336849 3.596016 2.817369 3.214986 17 C 4.710565 1.342356 3.981876 4.140294 4.435288 18 C 5.629576 2.405208 3.562448 5.053947 5.379202 19 C 5.814372 3.568562 2.343610 4.846178 5.136110 20 C 5.124512 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063440 7.091481 4.511563 5.438197 24 C 2.544903 6.217067 6.698502 4.942608 5.918345 25 C 3.991265 7.245481 7.752229 6.396091 7.374556 26 C 4.710633 8.116006 9.087005 7.369070 8.333690 27 C 6.084305 9.204576 10.130042 8.698924 9.670231 28 C 6.771847 9.514536 10.021815 9.166199 10.145847 29 C 6.299675 8.790266 8.834029 8.411506 9.381957 30 C 4.983756 7.644057 7.621981 7.028215 7.998078 31 C 8.202167 10.775414 11.278858 10.592570 11.572156 32 H 7.343924 6.962245 5.486175 4.580628 3.628357 33 H 7.404244 7.239254 2.698334 4.914012 4.560557 34 H 3.022840 2.588267 4.469084 2.447070 2.850894 35 H 6.247371 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671231 8.125254 5.281361 6.152030 38 H 4.437069 8.114428 9.422849 7.231054 8.163049 39 H 6.782660 9.960912 11.144151 9.495264 10.453879 40 H 7.123322 9.272158 8.975386 9.023987 9.976787 41 H 4.913297 7.227433 6.696770 6.570992 7.513782 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149266 0.000000 10 N 15.709623 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606271 13 C 3.609320 2.432028 1.453021 4.882704 12.303763 14 C 4.483342 2.898642 2.443800 3.775276 11.366479 15 C 4.980075 3.824390 3.323743 3.617468 10.991857 16 C 5.603719 4.330743 4.245944 4.051074 11.169179 17 C 6.216195 5.305023 5.188445 4.849307 11.420440 18 C 6.505448 5.979323 5.563675 5.113700 11.275437 19 C 5.742622 5.452298 4.777919 5.061772 11.472126 20 C 4.829474 4.354607 3.568262 4.541840 11.492226 21 C 5.804794 4.367167 3.777134 2.407460 9.941464 22 C 7.095815 5.406797 5.046637 1.298538 8.870038 23 C 9.184211 7.243487 7.166781 2.301763 7.770744 24 C 9.314495 7.569954 7.249918 1.377109 6.862206 25 C 10.647261 8.982170 8.575226 2.457228 5.387853 26 C 11.821386 10.040874 9.745070 3.741904 4.827104 27 C 13.057287 11.340517 10.975687 4.876792 3.506118 28 C 13.242117 11.693246 11.177443 5.071496 2.591436 29 C 12.212571 10.805529 10.180396 4.217097 3.508166 30 C 10.884718 9.434446 8.843247 2.833003 4.829710 31 C 14.602450 13.098035 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348441 14.522010 34 H 5.889405 4.294809 4.493372 4.148700 11.268040 35 H 7.551653 7.062996 6.644057 5.529820 11.009387 36 H 6.067868 4.913157 4.058844 2.554946 9.686197 37 H 10.035471 8.012590 8.053841 3.344276 7.738805 38 H 11.857951 9.953872 9.800534 4.101632 5.628009 39 H 13.965011 12.177801 11.881993 5.842637 3.485584 40 H 12.535095 11.281361 10.550630 4.846352 3.489158 41 H 10.109795 8.807364 8.109431 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109474 43 H 4.152505 2.770314 2.082224 5.049818 12.329915 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610196 1.516141 0.000000 15 C 4.748506 4.147518 2.688463 1.558145 0.000000 16 C 5.153487 5.059476 3.900182 2.590438 1.483726 17 C 5.908329 5.761670 4.991183 3.821418 2.455346 18 C 6.492119 5.910990 5.304214 4.363910 2.818571 19 C 5.941263 4.987329 4.491116 3.864086 2.422902 20 C 4.984042 3.929948 3.168299 2.666628 1.473652 21 C 5.514692 4.809106 2.595999 1.471401 1.576113 22 C 6.628897 6.181080 3.869324 2.619494 2.689105 23 C 8.498930 8.396912 6.063805 4.791496 4.901589 24 C 8.812060 8.385773 6.017396 4.834619 4.750668 25 C 10.215644 9.658082 7.288914 6.184712 5.986747 26 C 11.294782 10.882612 8.483285 7.339632 7.202430 27 C 12.588224 12.072722 9.678467 8.584248 8.376422 28 C 12.910125 12.179151 9.842121 8.843018 8.525802 29 C 11.985291 11.104996 8.839450 7.917172 7.532848 30 C 10.620929 9.802404 7.515885 6.549921 6.205120 31 C 14.307710 13.514886 11.197306 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899209 5.536048 33 H 3.147857 1.079836 2.883740 4.047586 4.417632 34 H 5.199852 5.465480 4.172769 2.767811 2.221938 35 H 7.560452 6.962903 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261953 9.314095 7.004430 5.732026 5.879289 38 H 11.216930 11.001122 8.601444 7.405143 7.374349 39 H 13.435903 13.013457 10.601824 9.482849 9.313178 40 H 12.418662 11.381285 9.209824 8.389559 7.931430 41 H 9.949248 8.987075 6.786378 5.912694 5.499348 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187089 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128122 4.172700 4.686530 4.607343 3.886697 23 C 4.790082 5.656430 6.386694 6.666194 6.162328 24 C 4.884366 5.635034 6.061663 6.220489 5.790630 25 C 6.137224 6.716042 6.954553 7.133718 6.849809 26 C 7.198884 7.755535 8.104095 8.401485 8.147730 27 C 8.404930 8.860953 9.076054 9.369880 9.205004 28 C 8.695304 9.062526 9.054530 9.247630 9.157041 29 C 7.845679 8.196730 8.046614 8.117307 8.028835 30 C 6.539387 6.989622 6.936530 6.983334 6.796689 31 C 10.057150 10.353672 10.262115 10.457777 10.434416 32 H 5.712759 6.406069 7.117423 6.712069 5.849996 33 H 5.494569 6.094553 5.990091 4.894982 3.895440 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697515 2.720655 37 H 5.621163 6.436069 7.254276 7.636086 7.173250 38 H 7.241255 7.862667 8.394007 8.766159 8.459464 39 H 9.260099 9.711664 9.997707 10.355022 10.196837 40 H 8.343283 8.613560 8.285610 8.266363 8.245389 41 H 5.996357 6.431514 6.234565 6.137945 5.939573 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919359 33 H 5.014040 6.459852 8.786273 8.610976 9.787370 34 H 2.967344 3.102831 4.351223 4.743599 6.085928 35 H 4.877096 5.313051 6.774164 6.362231 7.073215 36 H 1.084869 2.121855 4.471041 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345998 43 H 3.050944 4.061717 6.028473 6.063863 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655724 12.788384 11.412776 33 H 11.072756 12.192596 12.176357 11.025962 9.778853 34 H 7.005850 8.283811 8.744258 8.033615 6.708530 35 H 8.162870 9.021130 8.927849 7.947522 6.963016 36 H 6.255245 7.311947 7.287595 6.188079 4.900791 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728029 9.736730 8.631440 7.368789 43 H 8.446359 9.647107 9.872854 8.940211 7.632259 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136875 5.622687 6.053730 0.000000 35 H 10.050460 8.158395 6.985627 4.186687 0.000000 36 H 8.601263 6.922396 4.898857 3.975930 5.121000 37 H 6.633199 9.729432 9.759404 5.055985 7.586250 38 H 4.580809 11.775664 11.291997 6.888577 8.508579 39 H 2.671459 14.060661 13.174302 9.059526 9.920913 40 H 2.672927 13.270477 11.201633 8.650054 8.128349 41 H 4.597317 10.792743 8.889346 6.311428 6.307698 42 H 11.037758 5.196472 2.577770 4.780638 6.213936 43 H 11.225313 4.789992 3.559145 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081665 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872166 10.704133 8.879253 43 H 3.184677 6.905694 8.509031 10.529491 9.356909 41 42 43 41 H 0.000000 42 H 6.531909 0.000000 43 H 6.980869 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428085500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000009 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2475 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1186 248. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000654 0.000000110 -0.000000181 2 9 0.000000280 0.000001167 -0.000000165 3 9 0.000000779 -0.000000234 0.000000270 4 8 -0.000000412 -0.000000138 -0.000000122 5 1 -0.000000436 -0.000000109 -0.000000062 6 7 0.000000336 -0.000000474 0.000000153 7 7 -0.000000303 -0.000000280 0.000000005 8 7 0.000000104 -0.000000538 0.000000108 9 7 -0.000000116 -0.000000083 -0.000000047 10 7 -0.000000004 0.000000039 -0.000000110 11 6 -0.000000093 -0.000000304 0.000000041 12 6 0.000000443 -0.000000574 0.000000267 13 6 0.000000056 -0.000000590 0.000000141 14 6 -0.000000051 -0.000000245 0.000000038 15 6 0.000000239 0.000000100 0.000000051 16 6 0.000000123 0.000000503 -0.000000087 17 6 0.000000415 0.000000834 -0.000000072 18 6 0.000000788 0.000000704 0.000000104 19 6 0.000000854 0.000000404 0.000000151 20 6 0.000000670 0.000000066 0.000000135 21 6 0.000000036 -0.000000197 0.000000090 22 6 -0.000000193 -0.000000041 -0.000000047 23 6 -0.000000681 0.000000155 -0.000000206 24 6 -0.000000397 0.000000055 -0.000000113 25 6 -0.000000298 0.000000057 -0.000000090 26 6 -0.000000563 0.000000167 -0.000000219 27 6 -0.000000526 0.000000091 -0.000000199 28 6 -0.000000147 0.000000041 -0.000000105 29 6 0.000000159 -0.000000002 -0.000000017 30 6 0.000000048 -0.000000084 0.000000002 31 6 -0.000000131 0.000000145 0.000000184 32 1 -0.000000246 -0.000000152 -0.000000030 33 1 0.000000660 -0.000000716 0.000000321 34 1 -0.000000178 0.000000551 -0.000000166 35 1 0.000000951 0.000000950 0.000000046 36 1 0.000000251 -0.000000383 0.000000151 37 1 -0.000000961 0.000000267 -0.000000319 38 1 -0.000000858 0.000000255 -0.000000282 39 1 -0.000000736 0.000000256 -0.000000235 40 1 0.000000388 -0.000000120 0.000000146 41 1 0.000000258 -0.000000137 0.000000105 42 1 0.000000328 -0.000000696 0.000000239 43 1 -0.000000182 -0.000000820 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000378 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 0.000000040 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 46 DE= 1.00D-11 DEPred=-2.93D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00249 0.00313 0.00811 0.01109 Eigenvalues --- 0.01349 0.01469 0.01566 0.01659 0.01806 Eigenvalues --- 0.01884 0.01905 0.01996 0.02090 0.02095 Eigenvalues --- 0.02120 0.02170 0.02178 0.02204 0.02212 Eigenvalues --- 0.02219 0.02233 0.02242 0.02245 0.02384 Eigenvalues --- 0.02427 0.02512 0.02543 0.02560 0.02614 Eigenvalues --- 0.02864 0.03771 0.04421 0.05281 0.05676 Eigenvalues --- 0.05865 0.05882 0.06517 0.06679 0.07482 Eigenvalues --- 0.08229 0.08450 0.09289 0.10465 0.12262 Eigenvalues --- 0.13170 0.14083 0.15808 0.15905 0.15996 Eigenvalues --- 0.16000 0.16003 0.16014 0.16018 0.16050 Eigenvalues --- 0.16525 0.17759 0.19128 0.19397 0.21077 Eigenvalues --- 0.22036 0.22590 0.22647 0.22935 0.23840 Eigenvalues --- 0.23900 0.24195 0.24356 0.24487 0.24993 Eigenvalues --- 0.25039 0.25499 0.25892 0.26871 0.27960 Eigenvalues --- 0.29179 0.30146 0.30788 0.31876 0.32843 Eigenvalues --- 0.33265 0.34166 0.34392 0.34964 0.35037 Eigenvalues --- 0.35285 0.35325 0.35360 0.35440 0.35448 Eigenvalues --- 0.35476 0.35615 0.35643 0.35754 0.35873 Eigenvalues --- 0.35973 0.36190 0.36587 0.40412 0.42261 Eigenvalues --- 0.42722 0.43113 0.44143 0.46057 0.46211 Eigenvalues --- 0.46899 0.47762 0.48638 0.48938 0.49482 Eigenvalues --- 0.51164 0.51205 0.51794 0.52660 0.53445 Eigenvalues --- 0.54571 0.56339 0.57288 0.58894 0.60661 Eigenvalues --- 0.64846 0.67614 1.32442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.77923321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.71189462D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04835 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90070 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 -0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 0.00000 0.00000 -0.00000 -0.00000 2.14943 A28 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A31 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 -0.00000 0.00000 0.00000 0.00000 2.08072 A33 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 -0.00000 -0.00000 2.01703 A38 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06810 A39 2.17864 -0.00000 0.00000 0.00000 0.00000 2.17864 A40 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A42 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A43 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A44 2.18784 -0.00000 0.00000 -0.00000 -0.00000 2.18784 A45 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 A46 2.15437 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A47 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93570 -0.00000 0.00000 0.00000 0.00000 1.93570 A49 1.98956 -0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 A51 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93504 A53 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A54 2.24654 0.00000 0.00000 -0.00000 -0.00000 2.24654 A55 1.99235 0.00000 0.00000 0.00000 0.00000 1.99235 A56 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A57 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A58 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A59 2.08767 -0.00000 0.00000 0.00000 0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 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2.45172 D42 -0.06774 -0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35270 0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06644 -0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 0.00000 0.00000 -0.03764 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20000 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 0.00002 0.00002 -0.12200 D76 2.99480 0.00000 0.00000 0.00002 0.00002 2.99481 D77 1.21133 0.00000 0.00000 0.00002 0.00002 1.21135 D78 -1.95504 0.00000 0.00000 0.00001 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-0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.815043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674436 5.298321 7.287589 2 9 0 -1.138051 7.910617 3.752499 3 9 0 3.818712 9.714048 3.890306 4 8 0 3.131779 5.688414 4.876419 5 1 0 3.392906 5.428576 3.966916 6 7 0 5.362005 7.361405 0.982697 7 7 0 4.546605 5.968708 2.548550 8 7 0 5.012998 7.103274 3.124357 9 7 0 2.002975 7.549951 8.467927 10 7 0 -0.396989 9.351720 15.462513 11 6 0 4.776012 6.175434 1.265665 12 6 0 5.488634 7.918856 2.171544 13 6 0 4.923097 7.276410 4.564222 14 6 0 3.513666 7.003128 5.051566 15 6 0 2.371920 8.053206 4.904692 16 6 0 1.031615 7.535128 4.535072 17 6 0 0.075987 8.370259 4.094202 18 6 0 0.272303 9.802983 4.216050 19 6 0 1.549458 10.217257 4.189927 20 6 0 2.586994 9.407346 4.364601 21 6 0 3.010225 7.632030 6.282846 22 6 0 2.259054 6.940570 7.350215 23 6 0 1.041836 5.497504 8.870150 24 6 0 1.310600 6.747808 9.347478 25 6 0 0.937088 7.290384 10.666672 26 6 0 0.276766 6.508446 11.620277 27 6 0 -0.068598 7.033692 12.852577 28 6 0 0.244904 8.362055 13.155116 29 6 0 0.905496 9.152225 12.211211 30 6 0 1.246161 8.617269 10.980689 31 6 0 -0.110403 8.910303 14.432061 32 1 0 4.510972 5.444749 0.515154 33 1 0 5.903011 8.892631 2.386253 34 1 0 0.828066 6.477945 4.636219 35 1 0 -0.575426 10.420248 4.506607 36 1 0 3.610404 8.438026 6.691622 37 1 0 0.516756 4.688285 9.354606 38 1 0 0.029003 5.475466 11.404475 39 1 0 -0.579859 6.420398 13.585492 40 1 0 1.148263 10.182111 12.446412 41 1 0 1.757814 9.222437 10.243067 42 1 0 5.251710 8.282802 4.804685 43 1 0 5.584094 6.553572 5.049802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218337 0.000000 3 F 5.969766 5.276443 0.000000 4 O 2.844252 4.942958 4.201193 0.000000 5 H 3.741253 5.170693 4.307255 0.981273 0.000000 6 N 7.589872 7.086901 4.046094 4.788933 4.064326 7 N 5.581869 6.126648 4.044467 2.738479 1.906443 8 N 5.633503 6.235524 2.971386 2.934371 2.477745 9 N 2.563391 5.677269 5.379110 4.199816 5.166356 10 N 9.356828 11.821607 12.321501 11.744676 12.724115 11 C 6.830277 6.646153 4.508543 3.997279 3.125306 12 C 6.898495 6.812667 2.994244 4.224450 3.717113 13 C 4.677966 6.148059 2.759694 2.414129 2.472398 14 C 3.359901 4.914222 2.964906 1.380213 1.915793 15 C 3.708649 3.696996 2.424991 2.484034 2.968251 16 C 3.604563 2.336849 3.596016 2.817368 3.214974 17 C 4.710581 1.342356 3.981876 4.140293 4.435273 18 C 5.629592 2.405208 3.562448 5.053946 5.379188 19 C 5.814384 3.568562 2.343610 4.846177 5.136097 20 C 5.124520 4.060889 1.355047 3.793310 4.079001 21 C 2.870547 4.867080 3.273026 2.402178 3.219501 22 C 1.744328 5.042308 4.700605 2.906753 3.875365 23 C 1.715912 6.063445 7.091483 4.511563 5.438196 24 C 2.544903 6.217057 6.698502 4.942609 5.918346 25 C 3.991264 7.245459 7.752228 6.396093 7.374557 26 C 4.710633 8.116016 9.087008 7.369069 8.333689 27 C 6.084305 9.204572 10.130043 8.698924 9.670231 28 C 6.771846 9.514493 10.021811 9.166201 10.145848 29 C 6.299674 8.790192 8.834021 8.411510 9.381959 30 C 4.983756 7.643988 7.621973 7.028219 7.998080 31 C 8.202167 10.775364 11.278854 10.592574 11.572158 32 H 7.343926 6.962210 5.486146 4.580630 3.628359 33 H 7.404256 7.239304 2.698370 4.914026 4.560569 34 H 3.022850 2.588267 4.469084 2.447070 2.850884 35 H 6.247390 2.680201 4.492994 6.022490 6.399665 36 H 3.736429 5.609316 3.085286 3.329326 4.065478 37 H 2.446411 6.671238 8.125256 5.281361 6.152030 38 H 4.437069 8.114475 9.422856 7.231050 8.163046 39 H 6.782660 9.960928 11.144155 9.495263 10.453878 40 H 7.123322 9.272057 8.975373 9.023993 9.976791 41 H 4.913297 7.227335 6.696757 6.570998 7.513785 42 H 5.279094 6.486498 2.222169 3.351135 3.507651 43 H 4.676406 6.979384 3.801265 2.606225 2.690644 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206540 6.633958 6.149268 0.000000 10 N 15.709629 14.235671 13.658461 7.611205 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198324 1.341363 7.206271 14.606283 13 C 3.609320 2.432029 1.453021 4.882709 12.303778 14 C 4.483349 2.898634 2.443801 3.775277 11.366482 15 C 4.980085 3.824367 3.323741 3.617461 10.991842 16 C 5.603734 4.330715 4.245943 4.051062 11.169148 17 C 6.216208 5.304989 5.188441 4.849295 11.420398 18 C 6.505455 5.979287 5.563669 5.113690 11.275395 19 C 5.742624 5.452263 4.777911 5.061766 11.472097 20 C 4.829476 4.354577 3.568255 4.541836 11.492210 21 C 5.804799 4.367158 3.777133 2.407461 9.941465 22 C 7.095823 5.406791 5.046638 1.298538 8.870039 23 C 9.184220 7.243484 7.166782 2.301763 7.770743 24 C 9.314502 7.569950 7.249920 1.377109 6.862206 25 C 10.647267 8.982167 8.575229 2.457228 5.387853 26 C 11.821392 10.040869 9.745069 3.741904 4.827104 27 C 13.057293 11.340513 10.975687 4.876791 3.506118 28 C 13.242123 11.693245 11.177450 5.071496 2.591436 29 C 12.212577 10.805529 10.180407 4.217098 3.508166 30 C 10.884724 9.434446 8.843257 2.833004 4.829711 31 C 14.602456 13.098035 12.545069 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600495 16.210368 33 H 2.146465 3.227306 2.130426 7.348457 14.522029 34 H 5.889425 4.294789 4.493375 4.148686 11.268008 35 H 7.551659 7.062959 6.644051 5.529811 11.009335 36 H 6.067870 4.913150 4.058843 2.554949 9.686205 37 H 10.035481 8.012588 8.053842 3.344276 7.738804 38 H 11.857957 9.953864 9.800527 4.101631 5.628009 39 H 13.965017 12.177797 11.881991 5.842636 3.485584 40 H 12.535101 11.281363 10.550645 4.846353 3.489158 41 H 10.109802 8.807366 8.109445 2.451211 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109488 43 H 4.152501 2.770327 2.082225 5.049828 12.329944 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610206 1.516141 0.000000 15 C 4.748495 4.147535 2.688463 1.558146 0.000000 16 C 5.153475 5.059499 3.900182 2.590438 1.483726 17 C 5.908309 5.761694 4.991182 3.821417 2.455346 18 C 6.492094 5.911011 5.304213 4.363910 2.818571 19 C 5.941237 4.987346 4.491115 3.864086 2.422901 20 C 4.984021 3.929964 3.168298 2.666628 1.473652 21 C 5.514688 4.809114 2.595999 1.471401 1.576113 22 C 6.628896 6.181089 3.869324 2.619494 2.689104 23 C 8.498933 8.396920 6.063803 4.791495 4.901591 24 C 8.812060 8.385782 6.017399 4.834619 4.750664 25 C 10.215644 9.658092 7.288919 6.184713 5.986739 26 C 11.294782 10.882618 8.483281 7.339631 7.202432 27 C 12.588224 12.072729 9.678468 8.584247 8.376420 28 C 12.910125 12.179162 9.842132 8.843020 8.525790 29 C 11.985290 11.105010 8.839470 7.917176 7.532826 30 C 10.620928 9.802418 7.515903 6.549926 6.205098 31 C 14.307710 13.514897 11.197319 10.235471 9.882677 32 H 1.080469 3.133793 4.463158 4.899204 5.536030 33 H 3.147857 1.079836 2.883739 4.047602 4.417665 34 H 5.199849 5.465504 4.172770 2.767811 2.221938 35 H 7.560427 6.962924 6.334098 5.356712 3.801080 36 H 5.993244 4.922233 2.756509 2.181300 2.207951 37 H 9.261957 9.314104 7.004428 5.732026 5.879291 38 H 11.216931 11.001124 8.601431 7.405138 7.374360 39 H 13.435904 13.013462 10.601820 9.482848 9.313181 40 H 12.418661 11.381302 9.209852 8.389565 7.931400 41 H 9.949246 8.987092 6.786406 5.912700 5.499316 42 H 4.146318 2.668711 1.085649 2.172398 2.890659 43 H 3.887889 3.187080 1.093252 2.118673 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641780 3.734287 4.059668 3.632843 2.647741 22 C 3.128120 4.172699 4.686532 4.607345 3.886698 23 C 4.790085 5.656436 6.386703 6.666201 6.162332 24 C 4.884358 5.635027 6.061658 6.220487 5.790629 25 C 6.137210 6.716025 6.954539 7.133709 6.849803 26 C 7.198888 7.755544 8.104108 8.401495 8.147736 27 C 8.404926 8.860951 9.076055 9.369882 9.205005 28 C 8.695279 9.062493 9.054498 9.247608 9.157029 29 C 7.845636 8.196670 8.046553 8.117264 8.028811 30 C 6.539345 6.989566 6.936473 6.983294 6.796666 31 C 10.057121 10.353633 10.262077 10.457752 10.434402 32 H 5.712736 6.406035 7.117383 6.712031 5.849966 33 H 5.494609 6.094601 5.990139 4.895027 3.895479 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374298 3.697518 2.720657 37 H 5.621166 6.436076 7.254285 7.636093 7.173254 38 H 7.241280 7.862705 8.394049 8.766189 8.459481 39 H 9.260106 9.711678 9.997725 10.355036 10.196844 40 H 8.343226 8.613478 8.285523 8.266301 8.245354 41 H 5.996297 6.431430 6.234478 6.137881 5.939536 42 H 4.294288 5.224992 5.239459 4.222169 2.925574 43 H 4.685453 5.878160 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953611 3.761157 2.419309 30 C 5.113937 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723129 6.626440 5.705140 4.230784 32 H 6.348441 7.350284 9.046747 9.484212 10.919355 33 H 5.014056 6.459867 8.786286 8.610990 9.787385 34 H 2.967341 3.102825 4.351222 4.743588 6.085910 35 H 4.877098 5.313054 6.774175 6.362227 7.073199 36 H 1.084869 2.121855 4.471040 3.898655 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151783 6.481430 6.206894 7.346002 43 H 3.050945 4.061719 6.028470 6.063868 7.327126 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255534 13.655718 12.788376 11.412769 33 H 11.072766 12.192608 12.176374 11.025984 9.778875 34 H 7.005850 8.283803 8.744231 8.033572 6.708488 35 H 8.162887 9.021133 8.927811 7.947448 6.962948 36 H 6.255243 7.311948 7.287601 6.188091 4.900804 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622685 9.728027 9.736740 8.631460 7.368808 43 H 8.446354 9.647110 9.872876 8.940249 7.632295 31 32 33 34 35 31 C 0.000000 32 H 15.068094 0.000000 33 H 13.463392 4.162532 0.000000 34 H 10.136844 5.622674 6.053768 0.000000 35 H 10.050413 8.158354 6.985675 4.186687 0.000000 36 H 8.601270 6.922390 4.898868 3.975928 5.121003 37 H 6.633198 9.729435 9.759416 5.055985 7.586261 38 H 4.580810 11.775665 11.292002 6.888597 8.508630 39 H 2.671459 14.060660 13.174311 9.059529 9.920936 40 H 2.672927 13.270468 11.201659 8.649999 8.128241 41 H 4.597318 10.792733 8.889373 6.311372 6.307593 42 H 11.037771 5.196471 2.577769 4.780640 6.213939 43 H 11.225340 4.790001 3.559128 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249337 0.000000 39 H 8.315923 4.701401 2.453660 0.000000 40 H 6.497813 6.335629 4.948827 4.293529 0.000000 41 H 4.081685 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486129 8.872150 10.704127 8.879282 43 H 3.184680 6.905690 8.509008 10.529485 9.356961 41 42 43 41 H 0.000000 42 H 6.531939 0.000000 43 H 6.980921 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183540 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432627733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000006 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1160 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2656. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1151 255. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000691 0.000000053 -0.000000179 2 9 0.000000225 0.000001153 -0.000000203 3 9 0.000000792 -0.000000258 0.000000263 4 8 -0.000000408 -0.000000202 -0.000000210 5 1 -0.000000488 -0.000000100 0.000000048 6 7 0.000000264 -0.000000367 0.000000049 7 7 -0.000000080 -0.000000321 -0.000000076 8 7 0.000000147 -0.000000388 0.000000173 9 7 -0.000000127 -0.000000083 -0.000000002 10 7 0.000000078 -0.000000008 -0.000000158 11 6 -0.000000171 -0.000000545 0.000000172 12 6 0.000000294 -0.000000557 0.000000389 13 6 0.000000035 -0.000000645 0.000000068 14 6 -0.000000033 0.000000088 -0.000000040 15 6 0.000000313 -0.000000120 -0.000000085 16 6 0.000000040 0.000000601 -0.000000039 17 6 0.000000424 0.000000749 -0.000000006 18 6 0.000000809 0.000000738 0.000000067 19 6 0.000000874 0.000000533 0.000000099 20 6 0.000000690 -0.000000002 0.000000272 21 6 0.000000071 -0.000000317 0.000000122 22 6 -0.000000214 0.000000044 -0.000000063 23 6 -0.000000714 0.000000214 -0.000000322 24 6 -0.000000360 0.000000046 -0.000000074 25 6 -0.000000342 0.000000089 -0.000000084 26 6 -0.000000542 0.000000180 -0.000000268 27 6 -0.000000539 0.000000206 -0.000000119 28 6 -0.000000133 0.000000038 -0.000000045 29 6 0.000000148 0.000000010 0.000000069 30 6 0.000000008 -0.000000127 0.000000013 31 6 -0.000000180 0.000000113 0.000000067 32 1 -0.000000180 -0.000000175 -0.000000045 33 1 0.000000630 -0.000000659 0.000000351 34 1 -0.000000148 0.000000534 -0.000000174 35 1 0.000000945 0.000000947 0.000000056 36 1 0.000000286 -0.000000391 0.000000125 37 1 -0.000000958 0.000000257 -0.000000308 38 1 -0.000000879 0.000000249 -0.000000280 39 1 -0.000000727 0.000000262 -0.000000263 40 1 0.000000421 -0.000000166 0.000000147 41 1 0.000000290 -0.000000137 0.000000105 42 1 0.000000286 -0.000000715 0.000000252 43 1 -0.000000155 -0.000000821 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001153 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000053 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 47 DE= 4.68D-11 DEPred=-1.82D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00262 0.00307 0.00805 0.01102 Eigenvalues --- 0.01339 0.01472 0.01580 0.01663 0.01806 Eigenvalues --- 0.01888 0.01906 0.02003 0.02085 0.02095 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02213 Eigenvalues --- 0.02228 0.02234 0.02242 0.02247 0.02380 Eigenvalues --- 0.02442 0.02511 0.02547 0.02564 0.02617 Eigenvalues --- 0.02873 0.03785 0.04422 0.05274 0.05670 Eigenvalues --- 0.05864 0.05877 0.06523 0.06686 0.07491 Eigenvalues --- 0.08264 0.08462 0.09292 0.10513 0.12376 Eigenvalues --- 0.13192 0.14386 0.15805 0.15922 0.15996 Eigenvalues --- 0.16000 0.16002 0.16015 0.16019 0.16050 Eigenvalues --- 0.16528 0.17785 0.19147 0.19495 0.21080 Eigenvalues --- 0.22044 0.22561 0.22708 0.22941 0.23850 Eigenvalues --- 0.23956 0.24202 0.24358 0.24495 0.24994 Eigenvalues --- 0.25051 0.25561 0.25902 0.26879 0.28009 Eigenvalues --- 0.29193 0.30123 0.30815 0.31888 0.32884 Eigenvalues --- 0.33276 0.34222 0.34391 0.34968 0.35041 Eigenvalues --- 0.35281 0.35325 0.35361 0.35440 0.35451 Eigenvalues --- 0.35476 0.35610 0.35642 0.35769 0.35874 Eigenvalues --- 0.35973 0.36195 0.36621 0.40417 0.42292 Eigenvalues --- 0.42730 0.43452 0.44722 0.46056 0.46223 Eigenvalues --- 0.46905 0.47797 0.48711 0.48975 0.49664 Eigenvalues --- 0.51203 0.51351 0.51820 0.52697 0.53462 Eigenvalues --- 0.54565 0.56354 0.57342 0.58876 0.60755 Eigenvalues --- 0.64837 0.68049 1.32466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.59201140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36180 0.63820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A3 1.79625 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0.00000 2.12208 A59 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 -0.00000 0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 -0.00000 0.00000 0.00000 2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A68 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A72 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 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-0.00000 -0.00000 0.00473 D91 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D93 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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=-1.631436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674437 5.298323 7.287589 2 9 0 -1.138054 7.910596 3.752495 3 9 0 3.818700 9.714053 3.890303 4 8 0 3.131788 5.688416 4.876422 5 1 0 3.392919 5.428576 3.966922 6 7 0 5.362001 7.361407 0.982697 7 7 0 4.546622 5.968706 2.548557 8 7 0 5.013000 7.103281 3.124359 9 7 0 2.002973 7.549954 8.467926 10 7 0 -0.396973 9.351716 15.462519 11 6 0 4.776025 6.175430 1.265671 12 6 0 5.488624 7.918865 2.171542 13 6 0 4.923097 7.276421 4.564224 14 6 0 3.513667 7.003133 5.051567 15 6 0 2.371916 8.053204 4.904689 16 6 0 1.031613 7.535119 4.535069 17 6 0 0.075982 8.370245 4.094198 18 6 0 0.272290 9.802970 4.216045 19 6 0 1.549443 10.217251 4.189922 20 6 0 2.586983 9.407344 4.364597 21 6 0 3.010222 7.632034 6.282845 22 6 0 2.259053 6.940573 7.350214 23 6 0 1.041836 5.497506 8.870149 24 6 0 1.310598 6.747810 9.347477 25 6 0 0.937087 7.290385 10.666671 26 6 0 0.276730 6.508459 11.620262 27 6 0 -0.068629 7.033704 12.852563 28 6 0 0.244911 8.362055 13.155119 29 6 0 0.905537 9.152213 12.211228 30 6 0 1.246197 8.617258 10.980705 31 6 0 -0.110392 8.910301 14.432065 32 1 0 4.510994 5.444737 0.515164 33 1 0 5.902987 8.892647 2.386247 34 1 0 0.828071 6.477935 4.636215 35 1 0 -0.575442 10.420231 4.506602 36 1 0 3.610396 8.438034 6.691619 37 1 0 0.516760 4.688285 9.354607 38 1 0 0.028935 5.475490 11.404446 39 1 0 -0.579918 6.420420 13.585467 40 1 0 1.148334 10.182090 12.446441 41 1 0 1.757876 9.222417 10.243093 42 1 0 5.251704 8.282816 4.804683 43 1 0 5.584098 6.553589 5.049806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218330 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942959 4.201194 0.000000 5 H 3.741253 5.170698 4.307258 0.981273 0.000000 6 N 7.589869 7.086897 4.046096 4.788930 4.064323 7 N 5.581871 6.126658 4.044475 2.738480 1.906444 8 N 5.633504 6.235526 2.971389 2.934370 2.477744 9 N 2.563391 5.677271 5.379110 4.199815 5.166356 10 N 9.356828 11.821620 12.321501 11.744675 12.724114 11 C 6.830276 6.646159 4.508549 3.997277 3.125305 12 C 6.898492 6.812660 2.994241 4.224447 3.717110 13 C 4.677968 6.148059 2.759694 2.414129 2.472397 14 C 3.359902 4.914223 2.964906 1.380213 1.915793 15 C 3.708646 3.696996 2.424991 2.484034 2.968253 16 C 3.604559 2.336849 3.596016 2.817368 3.214977 17 C 4.710575 1.342356 3.981876 4.140294 4.435278 18 C 5.629586 2.405208 3.562448 5.053946 5.379192 19 C 5.814380 3.568562 2.343610 4.846178 5.136101 20 C 5.124517 4.060889 1.355047 3.793310 4.079004 21 C 2.870547 4.867079 3.273025 2.402177 3.219501 22 C 1.744328 5.042308 4.700604 2.906753 3.875365 23 C 1.715912 6.063440 7.091482 4.511563 5.438196 24 C 2.544903 6.217057 6.698501 4.942608 5.918345 25 C 3.991265 7.245461 7.752227 6.396093 7.374556 26 C 4.710633 8.115994 9.087004 7.369070 8.333690 27 C 6.084305 9.204556 10.130040 8.698925 9.670231 28 C 6.771847 9.514502 10.021811 9.166200 10.145847 29 C 6.299675 8.790224 8.834024 8.411508 9.381958 30 C 4.983756 7.644020 7.621977 7.028217 7.998078 31 C 8.202167 10.775376 11.278854 10.592572 11.572157 32 H 7.343925 6.962221 5.486154 4.580629 3.628359 33 H 7.404252 7.239289 2.698359 4.914022 4.560566 34 H 3.022847 2.588267 4.469084 2.447070 2.850887 35 H 6.247382 2.680201 4.492994 6.022490 6.399669 36 H 3.736430 5.609316 3.085285 3.329326 4.065478 37 H 2.446410 6.671234 8.125255 5.281361 6.152030 38 H 4.437069 8.114430 9.422850 7.231054 8.163049 39 H 6.782660 9.960898 11.144150 9.495265 10.453879 40 H 7.123322 9.272106 8.975379 9.023989 9.976788 41 H 4.913297 7.227389 6.696764 6.570994 7.513782 42 H 5.279097 6.486498 2.222168 3.351135 3.507651 43 H 4.676411 6.979385 3.801264 2.606226 2.690643 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206538 6.633959 6.149267 0.000000 10 N 15.709627 14.235670 13.658458 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206268 14.606279 13 C 3.609320 2.432029 1.453021 4.882708 12.303774 14 C 4.483347 2.898636 2.443800 3.775277 11.366481 15 C 4.980081 3.824373 3.323741 3.617463 10.991846 16 C 5.603729 4.330723 4.245943 4.051064 11.169157 17 C 6.216204 5.304999 5.188443 4.849296 11.420408 18 C 6.505453 5.979298 5.563670 5.113691 11.275404 19 C 5.742624 5.452274 4.777914 5.061766 11.472103 20 C 4.829475 4.354586 3.568257 4.541836 11.492213 21 C 5.804797 4.367160 3.777133 2.407460 9.941464 22 C 7.095820 5.406793 5.046638 1.298538 8.870038 23 C 9.184218 7.243485 7.166782 2.301763 7.770744 24 C 9.314500 7.569951 7.249920 1.377109 6.862206 25 C 10.647265 8.982168 8.575229 2.457228 5.387853 26 C 11.821391 10.040873 9.745072 3.741904 4.827104 27 C 13.057291 11.340516 10.975689 4.876792 3.506118 28 C 13.242121 11.693245 11.177448 5.071496 2.591436 29 C 12.212574 10.805527 10.180401 4.217098 3.508166 30 C 10.884721 9.434444 8.843252 2.833003 4.829710 31 C 14.602454 13.098035 12.545067 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600496 16.210369 33 H 2.146465 3.227306 2.130426 7.348452 14.522022 34 H 5.889418 4.294794 4.493373 4.148690 11.268017 35 H 7.551658 7.062970 6.644053 5.529810 11.009346 36 H 6.067869 4.913152 4.058843 2.554948 9.686203 37 H 10.035478 8.012588 8.053842 3.344276 7.738805 38 H 11.857957 9.953870 9.800534 4.101632 5.628009 39 H 13.965016 12.177801 11.881995 5.842637 3.485584 40 H 12.535098 11.281359 10.550636 4.846352 3.489158 41 H 10.109798 8.807362 8.109436 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109483 43 H 4.152502 2.770323 2.082225 5.049826 12.329936 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610202 1.516141 0.000000 15 C 4.748497 4.147529 2.688463 1.558145 0.000000 16 C 5.153479 5.059492 3.900182 2.590438 1.483726 17 C 5.908315 5.761687 4.991183 3.821418 2.455346 18 C 6.492102 5.911004 5.304213 4.363909 2.818570 19 C 5.941245 4.987341 4.491116 3.864086 2.422902 20 C 4.984027 3.929959 3.168298 2.666628 1.473652 21 C 5.514689 4.809112 2.595999 1.471401 1.576113 22 C 6.628896 6.181086 3.869324 2.619494 2.689104 23 C 8.498932 8.396918 6.063804 4.791495 4.901589 24 C 8.812060 8.385780 6.017399 4.834619 4.750665 25 C 10.215644 9.658089 7.288919 6.184713 5.986741 26 C 11.294783 10.882618 8.483287 7.339633 7.202427 27 C 12.588224 12.072729 9.678472 8.584249 8.376416 28 C 12.910124 12.179158 9.842130 8.843020 8.525793 29 C 11.985289 11.105004 8.839461 7.917174 7.532835 30 C 10.620927 9.802411 7.515894 6.549923 6.205108 31 C 14.307709 13.514893 11.197316 10.235470 9.882681 32 H 1.080469 3.133793 4.463158 4.899205 5.536035 33 H 3.147857 1.079836 2.883739 4.047597 4.417655 34 H 5.199849 5.465496 4.172770 2.767811 2.221938 35 H 7.560435 6.962918 6.334097 5.356711 3.801080 36 H 5.993245 4.922232 2.756509 2.181300 2.207951 37 H 9.261956 9.314102 7.004429 5.732026 5.879290 38 H 11.216932 11.001127 8.601443 7.405142 7.374349 39 H 13.435905 13.013463 10.601827 9.482850 9.313175 40 H 12.418659 11.381294 9.209837 8.389561 7.931415 41 H 9.949245 8.987083 6.786390 5.912696 5.499334 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887887 3.187083 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647741 22 C 3.128120 4.172698 4.686530 4.607344 3.886697 23 C 4.790082 5.656431 6.386697 6.666197 6.162330 24 C 4.884358 5.635026 6.061656 6.220485 5.790628 25 C 6.137212 6.716026 6.954539 7.133709 6.849803 26 C 7.198877 7.755526 8.104088 8.401481 8.147728 27 C 8.404919 8.860938 9.076040 9.369871 9.204999 28 C 8.695285 9.062500 9.054503 9.247612 9.157031 29 C 7.845655 8.196696 8.046579 8.117282 8.028821 30 C 6.539365 6.989592 6.936499 6.983313 6.796677 31 C 10.057129 10.353642 10.262084 10.457757 10.434405 32 H 5.712742 6.406045 7.117396 6.712042 5.849975 33 H 5.494597 6.094587 5.990124 4.895014 3.895467 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720656 37 H 5.621164 6.436072 7.254280 7.636090 7.173252 38 H 7.241256 7.862669 8.394011 8.766163 8.459466 39 H 9.260091 9.711654 9.997698 10.355017 10.196834 40 H 8.343254 8.613518 8.285566 8.266332 8.245371 41 H 5.996330 6.431476 6.234526 6.137917 5.939557 42 H 4.294288 5.224991 5.239458 4.222168 2.925573 43 H 4.685453 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348443 7.350285 9.046747 9.484213 10.919356 33 H 5.014051 6.459862 8.786282 8.610986 9.787381 34 H 2.967342 3.102827 4.351221 4.743590 6.085915 35 H 4.877096 5.313051 6.774168 6.362224 7.073198 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206894 7.346002 43 H 3.050945 4.061719 6.028472 6.063868 7.327124 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655720 12.788378 11.412771 33 H 11.072765 12.192606 12.176369 11.025975 9.778866 34 H 7.005841 8.283799 8.744238 8.033591 6.708508 35 H 8.162861 9.021114 8.927817 7.947479 6.962980 36 H 6.255246 7.311950 7.287599 6.188085 4.900797 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728032 9.736737 8.631450 7.368798 43 H 8.446364 9.647117 9.872870 8.940232 7.632278 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463386 4.162533 0.000000 34 H 10.136853 5.622677 6.053757 0.000000 35 H 10.050422 8.158367 6.985661 4.186687 0.000000 36 H 8.601268 6.922392 4.898864 3.975929 5.121000 37 H 6.633199 9.729434 9.759412 5.055984 7.586255 38 H 4.580810 11.775665 11.292005 6.888575 8.508584 39 H 2.671459 14.060660 13.174312 9.059517 9.920902 40 H 2.672927 13.270470 11.201647 8.650027 8.128294 41 H 4.597318 10.792736 8.889360 6.311403 6.307651 42 H 11.037767 5.196472 2.577769 4.780639 6.213938 43 H 11.225333 4.789998 3.559133 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497804 6.335630 4.948827 4.293529 0.000000 41 H 4.081673 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872163 10.704135 8.879266 43 H 3.184680 6.905692 8.509030 10.529498 9.356935 41 42 43 41 H 0.000000 42 H 6.531921 0.000000 43 H 6.980892 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183538 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432288037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1775 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2138 1819. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000668 0.000000131 -0.000000189 2 9 0.000000297 0.000001186 -0.000000167 3 9 0.000000692 -0.000000276 0.000000284 4 8 -0.000000430 -0.000000178 -0.000000109 5 1 -0.000000443 -0.000000106 -0.000000066 6 7 0.000000326 -0.000000356 0.000000260 7 7 -0.000000232 -0.000000398 0.000000010 8 7 0.000000161 -0.000000450 0.000000057 9 7 -0.000000070 -0.000000051 -0.000000064 10 7 -0.000000051 0.000000109 0.000000094 11 6 -0.000000078 -0.000000329 0.000000107 12 6 0.000000343 -0.000000573 0.000000154 13 6 0.000000066 -0.000000600 0.000000141 14 6 -0.000000076 -0.000000224 0.000000015 15 6 0.000000332 0.000000241 0.000000031 16 6 0.000000103 0.000000489 -0.000000058 17 6 0.000000281 0.000000710 -0.000000077 18 6 0.000000847 0.000000818 0.000000014 19 6 0.000001099 0.000000239 0.000000203 20 6 0.000000567 0.000000174 0.000000119 21 6 0.000000057 -0.000000202 0.000000153 22 6 -0.000000220 -0.000000046 -0.000000081 23 6 -0.000000717 0.000000160 -0.000000270 24 6 -0.000000392 -0.000000009 -0.000000104 25 6 -0.000000309 0.000000071 -0.000000089 26 6 -0.000000592 0.000000154 -0.000000092 27 6 -0.000000416 0.000000400 -0.000000077 28 6 -0.000000193 0.000000086 0.000000058 29 6 -0.000000043 -0.000000148 0.000000204 30 6 0.000000006 0.000000026 0.000000078 31 6 0.000000062 -0.000000136 -0.000000511 32 1 -0.000000227 -0.000000180 -0.000000041 33 1 0.000000639 -0.000000747 0.000000326 34 1 -0.000000173 0.000000513 -0.000000165 35 1 0.000000887 0.000000979 0.000000075 36 1 0.000000258 -0.000000408 0.000000133 37 1 -0.000000958 0.000000275 -0.000000315 38 1 -0.000000799 0.000000221 -0.000000277 39 1 -0.000000637 0.000000251 -0.000000288 40 1 0.000000345 -0.000000169 0.000000079 41 1 0.000000216 -0.000000121 0.000000059 42 1 0.000000315 -0.000000699 0.000000243 43 1 -0.000000175 -0.000000825 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001186 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000082 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 48 DE= -2.82D-11 DEPred=-1.63D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00225 0.00276 0.00807 0.01127 Eigenvalues --- 0.01331 0.01470 0.01571 0.01682 0.01805 Eigenvalues --- 0.01885 0.01907 0.02009 0.02085 0.02095 Eigenvalues --- 0.02120 0.02170 0.02179 0.02206 0.02210 Eigenvalues --- 0.02232 0.02235 0.02242 0.02273 0.02387 Eigenvalues --- 0.02433 0.02496 0.02542 0.02561 0.02618 Eigenvalues --- 0.02849 0.03774 0.04504 0.05253 0.05699 Eigenvalues --- 0.05873 0.05887 0.06514 0.06682 0.07481 Eigenvalues --- 0.08245 0.08488 0.09293 0.10452 0.12274 Eigenvalues --- 0.13158 0.14179 0.15816 0.15937 0.15997 Eigenvalues --- 0.15999 0.16003 0.16014 0.16019 0.16051 Eigenvalues --- 0.16526 0.17769 0.19141 0.19441 0.21080 Eigenvalues --- 0.22037 0.22572 0.22686 0.22937 0.23847 Eigenvalues --- 0.23893 0.24216 0.24365 0.24510 0.24994 Eigenvalues --- 0.25047 0.25518 0.25897 0.26876 0.27985 Eigenvalues --- 0.29218 0.30134 0.30827 0.31876 0.32840 Eigenvalues --- 0.33291 0.34180 0.34392 0.34969 0.35033 Eigenvalues --- 0.35296 0.35337 0.35360 0.35442 0.35453 Eigenvalues --- 0.35476 0.35639 0.35648 0.35772 0.35874 Eigenvalues --- 0.35974 0.36206 0.36598 0.40622 0.42239 Eigenvalues --- 0.42725 0.43133 0.44988 0.46056 0.46207 Eigenvalues --- 0.46918 0.47849 0.48677 0.48939 0.49535 Eigenvalues --- 0.51160 0.51356 0.51822 0.52674 0.53452 Eigenvalues --- 0.54556 0.56349 0.57400 0.58892 0.60822 Eigenvalues --- 0.64852 0.67750 1.32200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.70454760D-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: 0.19198 0.80802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 0.00000 0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 -0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12554 0.00000 -0.00000 0.00000 0.00000 2.12555 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 -0.00000 0.00000 0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 -0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A20 1.90872 0.00000 -0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 0.00000 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3.06644 D55 -2.46765 0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 0.00000 -0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 0.00000 0.00000 2.65291 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0.00000 0.00000 0.00000 0.00178 D92 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000019 0.000004 NO Predicted change in Energy=-3.012009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298331 7.287580 2 9 0 -1.138050 7.910613 3.752478 3 9 0 3.818709 9.714055 3.890310 4 8 0 3.131780 5.688418 4.876421 5 1 0 3.392921 5.428573 3.966925 6 7 0 5.361997 7.361399 0.982702 7 7 0 4.546642 5.968690 2.548568 8 7 0 5.013004 7.103274 3.124365 9 7 0 2.002968 7.549955 8.467924 10 7 0 -0.396954 9.351705 15.462530 11 6 0 4.776040 6.175413 1.265680 12 6 0 5.488612 7.918863 2.171545 13 6 0 4.923096 7.276418 4.564229 14 6 0 3.513663 7.003134 5.051567 15 6 0 2.371916 8.053208 4.904685 16 6 0 1.031613 7.535128 4.535060 17 6 0 0.075985 8.370258 4.094186 18 6 0 0.272298 9.802981 4.216036 19 6 0 1.549452 10.217259 4.189918 20 6 0 2.586988 9.407349 4.364597 21 6 0 3.010216 7.632036 6.282844 22 6 0 2.259042 6.940576 7.350211 23 6 0 1.041816 5.497513 8.870141 24 6 0 1.310588 6.747813 9.347473 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276756 6.508449 11.620273 27 6 0 -0.068599 7.033691 12.852577 28 6 0 0.244918 8.362049 13.155124 29 6 0 0.905516 9.152218 12.211222 30 6 0 1.246172 8.617265 10.980696 31 6 0 -0.110378 8.910293 14.432073 32 1 0 4.511020 5.444714 0.515176 33 1 0 5.902960 8.892652 2.386246 34 1 0 0.828066 6.477944 4.636204 35 1 0 -0.575433 10.420245 4.506589 36 1 0 3.610391 8.438034 6.691619 37 1 0 0.516733 4.688295 9.354595 38 1 0 0.028981 5.475473 11.404466 39 1 0 -0.579865 6.420398 13.585490 40 1 0 1.148296 10.182100 12.446428 41 1 0 1.757830 9.222432 10.243076 42 1 0 5.251704 8.282812 4.804687 43 1 0 5.584094 6.553585 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969763 5.276445 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170707 4.307264 0.981273 0.000000 6 N 7.589862 7.086883 4.046098 4.788923 4.064316 7 N 5.581873 6.126679 4.044492 2.738482 1.906446 8 N 5.633503 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677279 5.379108 4.199814 5.166356 10 N 9.356827 11.821644 12.321501 11.744673 12.724113 11 C 6.830273 6.646168 4.508564 3.997274 3.125302 12 C 6.898486 6.812641 2.994235 4.224440 3.717103 13 C 4.677970 6.148060 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696995 2.424991 2.484034 2.968258 16 C 3.604555 2.336849 3.596016 2.817369 3.214985 17 C 4.710570 1.342356 3.981876 4.140294 4.435287 18 C 5.629582 2.405208 3.562448 5.053946 5.379200 19 C 5.814377 3.568563 2.343610 4.846179 5.136110 20 C 5.124515 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273023 2.402177 3.219502 22 C 1.744328 5.042310 4.700602 2.906752 3.875365 23 C 1.715912 6.063443 7.091480 4.511562 5.438196 24 C 2.544903 6.217066 6.698500 4.942608 5.918345 25 C 3.991264 7.245476 7.752226 6.396091 7.374556 26 C 4.710633 8.116029 9.087005 7.369067 8.333687 27 C 6.084304 9.204592 10.130042 8.698922 9.670229 28 C 6.771846 9.514523 10.021810 9.166199 10.145846 29 C 6.299674 8.790227 8.834021 8.411508 9.381958 30 C 4.983756 7.644017 7.621973 7.028217 7.998079 31 C 8.202166 10.775398 11.278853 10.592571 11.572156 32 H 7.343924 6.962240 5.486173 4.580628 3.628358 33 H 7.404243 7.239256 2.698335 4.914013 4.560558 34 H 3.022844 2.588267 4.469085 2.447070 2.850894 35 H 6.247378 2.680200 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085281 3.329325 4.065478 37 H 2.446410 6.671234 8.125253 5.281360 6.152029 38 H 4.437069 8.114480 9.422853 7.231049 8.163045 39 H 6.782660 9.960945 11.144153 9.495261 10.453876 40 H 7.123322 9.272098 8.975374 9.023990 9.976790 41 H 4.913297 7.227368 6.696757 6.570996 7.513785 42 H 5.279099 6.486496 2.222164 3.351135 3.507649 43 H 4.676414 6.979386 3.801263 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633963 6.149266 0.000000 10 N 15.709623 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206261 14.606272 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483342 2.898642 2.443800 3.775277 11.366480 15 C 4.980074 3.824387 3.323742 3.617466 10.991852 16 C 5.603718 4.330740 4.245943 4.051070 11.169169 17 C 6.216192 5.305020 5.188444 4.849303 11.420426 18 C 6.505444 5.979319 5.563673 5.113697 11.275423 19 C 5.742618 5.452295 4.777917 5.061771 11.472116 20 C 4.829472 4.354604 3.568261 4.541837 11.492220 21 C 5.804793 4.367166 3.777133 2.407460 9.941464 22 C 7.095815 5.406796 5.046637 1.298538 8.870038 23 C 9.184211 7.243486 7.166781 2.301763 7.770743 24 C 9.314494 7.569953 7.249918 1.377109 6.862206 25 C 10.647260 8.982170 8.575227 2.457228 5.387853 26 C 11.821384 10.040871 9.745066 3.741904 4.827104 27 C 13.057285 11.340515 10.975684 4.876791 3.506118 28 C 13.242117 11.693247 11.177445 5.071496 2.591436 29 C 12.212572 10.805532 10.180402 4.217098 3.508166 30 C 10.884719 9.434449 8.843253 2.833004 4.829710 31 C 14.602450 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348441 14.522012 34 H 5.889406 4.294807 4.493373 4.148696 11.268030 35 H 7.551649 7.062991 6.644055 5.529818 11.009372 36 H 6.067867 4.913156 4.058844 2.554947 9.686200 37 H 10.035471 8.012589 8.053841 3.344276 7.738804 38 H 11.857948 9.953866 9.800525 4.101631 5.628009 39 H 13.965009 12.177797 11.881988 5.842636 3.485584 40 H 12.535097 11.281366 10.550640 4.846353 3.489157 41 H 10.109797 8.807370 8.109441 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109478 43 H 4.152505 2.770315 2.082224 5.049821 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610195 1.516141 0.000000 15 C 4.748503 4.147517 2.688463 1.558146 0.000000 16 C 5.153485 5.059476 3.900182 2.590438 1.483725 17 C 5.908325 5.761670 4.991183 3.821418 2.455346 18 C 6.492114 5.910988 5.304213 4.363909 2.818570 19 C 5.941258 4.987327 4.491116 3.864087 2.422902 20 C 4.984039 3.929948 3.168299 2.666628 1.473652 21 C 5.514691 4.809105 2.595999 1.471400 1.576114 22 C 6.628896 6.181080 3.869324 2.619494 2.689105 23 C 8.498929 8.396911 6.063804 4.791495 4.901590 24 C 8.812059 8.385773 6.017397 4.834619 4.750667 25 C 10.215643 9.658082 7.288915 6.184712 5.986745 26 C 11.294780 10.882609 8.483278 7.339631 7.202437 27 C 12.588222 12.072720 9.678463 8.584247 8.376426 28 C 12.910124 12.179152 9.842125 8.843019 8.525799 29 C 11.985291 11.105001 8.839461 7.917174 7.532837 30 C 10.620929 9.802408 7.515896 6.549924 6.205108 31 C 14.307709 13.514887 11.197310 10.235469 9.882687 32 H 1.080469 3.133793 4.463157 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047586 4.417632 34 H 5.199851 5.465481 4.172770 2.767811 2.221938 35 H 7.560447 6.962901 6.334098 5.356712 3.801080 36 H 5.993247 4.922228 2.756508 2.181300 2.207951 37 H 9.261953 9.314095 7.004429 5.732026 5.879290 38 H 11.216927 11.001116 8.601430 7.405139 7.374362 39 H 13.435901 13.013452 10.601816 9.482847 9.313187 40 H 12.418663 11.381292 9.209841 8.389563 7.931413 41 H 9.949249 8.987082 6.786397 5.912699 5.499328 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187089 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647740 22 C 3.128122 4.172700 4.686531 4.607344 3.886696 23 C 4.790084 5.656433 6.386698 6.666197 6.162329 24 C 4.884364 5.635033 6.061663 6.220490 5.790629 25 C 6.137221 6.716038 6.954550 7.133717 6.849807 26 C 7.198897 7.755554 8.104115 8.401500 8.147737 27 C 8.404938 8.860966 9.076069 9.369891 9.205009 28 C 8.695296 9.062516 9.054520 9.247623 9.157036 29 C 7.845657 8.196697 8.046580 8.117283 8.028820 30 C 6.539363 6.989589 6.936496 6.983310 6.796674 31 C 10.057141 10.353660 10.262102 10.457769 10.434411 32 H 5.712756 6.406064 7.117417 6.712064 5.849993 33 H 5.494570 6.094554 5.990090 4.894982 3.895440 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480817 4.386716 4.374295 3.697516 2.720654 37 H 5.621164 6.436072 7.254279 7.636089 7.173250 38 H 7.241283 7.862708 8.394049 8.766189 8.459480 39 H 9.260116 9.711691 9.997736 10.355043 10.196847 40 H 8.343250 8.613511 8.285557 8.266325 8.245367 41 H 5.996318 6.431458 6.234505 6.137901 5.939547 42 H 4.294287 5.224990 5.239456 4.222167 2.925572 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350286 9.046745 9.484214 10.919358 33 H 5.014040 6.459852 8.786273 8.610976 9.787370 34 H 2.967343 3.102829 4.351224 4.743597 6.085924 35 H 4.877097 5.313053 6.774169 6.362232 7.073212 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050945 4.061718 6.028472 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655722 12.788383 11.412774 33 H 11.072752 12.192593 12.176358 11.025968 9.778859 34 H 7.005861 8.283818 8.744249 8.033593 6.708508 35 H 8.162896 9.021150 8.927838 7.947482 6.962976 36 H 6.255242 7.311945 7.287597 6.188087 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728024 9.736733 8.631452 7.368801 43 H 8.446348 9.647100 9.872861 8.940231 7.632280 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136865 5.622685 6.053732 0.000000 35 H 10.050446 8.158388 6.985627 4.186687 0.000000 36 H 8.601266 6.922395 4.898856 3.975930 5.121000 37 H 6.633198 9.729432 9.759404 5.055985 7.586254 38 H 4.580810 11.775663 11.291989 6.888603 8.508630 39 H 2.671459 14.060660 13.174297 9.059541 9.920949 40 H 2.672927 13.270475 11.201641 8.650024 8.128284 41 H 4.597317 10.792741 8.889355 6.311393 6.307627 42 H 11.037763 5.196472 2.577770 4.780638 6.213936 43 H 11.225322 4.789993 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249337 0.000000 39 H 8.315921 4.701402 2.453659 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081680 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872151 10.704124 8.879271 43 H 3.184678 6.905693 8.509006 10.529476 9.356939 41 42 43 41 H 0.000000 42 H 6.531930 0.000000 43 H 6.980903 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430247366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000038 0.000026 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1220 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3286 1788. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000639 0.000000116 -0.000000217 2 9 0.000000339 0.000001199 -0.000000144 3 9 0.000000859 -0.000000193 0.000000221 4 8 -0.000000421 -0.000000054 0.000000035 5 1 -0.000000373 -0.000000127 -0.000000221 6 7 0.000000313 -0.000000477 0.000000224 7 7 -0.000000230 -0.000000314 0.000000058 8 7 0.000000047 -0.000000604 0.000000140 9 7 -0.000000109 -0.000000092 -0.000000033 10 7 -0.000000083 0.000000127 0.000000122 11 6 0.000000022 -0.000000185 0.000000008 12 6 0.000000381 -0.000000594 0.000000127 13 6 0.000000026 -0.000000601 0.000000144 14 6 -0.000000140 -0.000000325 0.000000101 15 6 0.000000246 0.000000049 0.000000148 16 6 0.000000137 0.000000461 -0.000000122 17 6 0.000000413 0.000000822 -0.000000098 18 6 0.000000758 0.000000757 0.000000075 19 6 0.000000740 0.000000344 0.000000198 20 6 0.000000674 0.000000096 0.000000135 21 6 0.000000074 -0.000000131 -0.000000016 22 6 -0.000000227 -0.000000077 0.000000007 23 6 -0.000000701 0.000000124 -0.000000175 24 6 -0.000000381 0.000000079 -0.000000148 25 6 -0.000000290 0.000000022 -0.000000115 26 6 -0.000000615 0.000000162 -0.000000153 27 6 -0.000000507 0.000000148 -0.000000221 28 6 -0.000000162 0.000000083 -0.000000054 29 6 0.000000130 -0.000000113 0.000000023 30 6 0.000000074 0.000000010 0.000000034 31 6 0.000000002 0.000000014 -0.000000139 32 1 -0.000000247 -0.000000164 -0.000000018 33 1 0.000000640 -0.000000721 0.000000296 34 1 -0.000000183 0.000000581 -0.000000154 35 1 0.000000973 0.000000928 0.000000036 36 1 0.000000241 -0.000000404 0.000000171 37 1 -0.000000967 0.000000296 -0.000000323 38 1 -0.000000869 0.000000269 -0.000000303 39 1 -0.000000746 0.000000263 -0.000000251 40 1 0.000000405 -0.000000126 0.000000143 41 1 0.000000259 -0.000000157 0.000000109 42 1 0.000000346 -0.000000691 0.000000232 43 1 -0.000000209 -0.000000800 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000034 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 49 DE= 9.09D-13 DEPred=-3.01D-11 R=-3.02D-02 Trust test=-3.02D-02 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00268 0.00331 0.00797 0.01099 Eigenvalues --- 0.01335 0.01472 0.01588 0.01678 0.01805 Eigenvalues --- 0.01885 0.01914 0.01997 0.02080 0.02096 Eigenvalues --- 0.02119 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02232 0.02236 0.02244 0.02253 0.02379 Eigenvalues --- 0.02436 0.02515 0.02545 0.02562 0.02617 Eigenvalues --- 0.02869 0.03791 0.04453 0.05265 0.05679 Eigenvalues --- 0.05859 0.05881 0.06534 0.06699 0.07485 Eigenvalues --- 0.08250 0.08480 0.09291 0.10541 0.12690 Eigenvalues --- 0.13205 0.14248 0.15804 0.15935 0.15998 Eigenvalues --- 0.15999 0.16002 0.16014 0.16019 0.16050 Eigenvalues --- 0.16513 0.17791 0.19214 0.19504 0.21092 Eigenvalues --- 0.22047 0.22569 0.22672 0.22938 0.23854 Eigenvalues --- 0.23943 0.24199 0.24373 0.24496 0.24993 Eigenvalues --- 0.25040 0.25523 0.25903 0.26898 0.28005 Eigenvalues --- 0.29192 0.30128 0.30824 0.31893 0.32862 Eigenvalues --- 0.33283 0.34213 0.34395 0.34977 0.35071 Eigenvalues --- 0.35264 0.35325 0.35361 0.35441 0.35458 Eigenvalues --- 0.35476 0.35614 0.35642 0.35769 0.35876 Eigenvalues --- 0.35973 0.36198 0.36594 0.40485 0.42263 Eigenvalues --- 0.42730 0.43289 0.44952 0.46069 0.46216 Eigenvalues --- 0.46913 0.47814 0.48725 0.48986 0.49697 Eigenvalues --- 0.51192 0.51444 0.51821 0.52700 0.53477 Eigenvalues --- 0.54584 0.56377 0.57333 0.58890 0.60742 Eigenvalues --- 0.64835 0.68023 1.33047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.25396895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83355 0.16645 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 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 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1.87153 A3 1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 -0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 -0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 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3.14088 A77 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 -0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 -0.00000 0.00000 3.13526 D5 -0.80114 0.00000 -0.00000 -0.00000 -0.00000 -0.80114 D6 1.75661 0.00000 -0.00000 -0.00000 -0.00000 1.75660 D7 2.97809 0.00000 -0.00000 -0.00000 -0.00000 2.97809 D8 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D9 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D10 0.00911 0.00000 -0.00000 0.00000 -0.00000 0.00911 D11 -3.12448 -0.00000 -0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 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0.00000 -0.93417 D37 2.83536 0.00000 0.00000 0.00000 0.00000 2.83536 D38 1.52780 -0.00000 0.00000 0.00000 0.00000 1.52780 D39 -0.04783 0.00000 0.00000 -0.00000 -0.00000 -0.04783 D40 -2.56730 0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 -0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 -0.00000 0.00000 -0.00000 0.09723 D44 2.66407 -0.00000 -0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 0.00000 -0.00000 0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 -0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 -0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 0.00000 -0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08181 -0.00000 0.00000 -0.00000 0.00000 0.08181 D54 3.06644 -0.00000 -0.00000 -0.00000 -0.00000 3.06643 D55 -2.46766 0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51696 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 -0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 -0.00000 -0.00000 -0.00000 2.65291 D73 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0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D93 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D105 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.967401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674424 5.298327 7.287584 2 9 0 -1.138051 7.910612 3.752485 3 9 0 3.818708 9.714054 3.890307 4 8 0 3.131780 5.688417 4.876420 5 1 0 3.392917 5.428575 3.966923 6 7 0 5.362002 7.361400 0.982700 7 7 0 4.546629 5.968696 2.548562 8 7 0 5.013002 7.103275 3.124362 9 7 0 2.002969 7.549955 8.467925 10 7 0 -0.396964 9.351710 15.462525 11 6 0 4.776032 6.175420 1.265675 12 6 0 5.488621 7.918861 2.171545 13 6 0 4.923096 7.276417 4.564226 14 6 0 3.513664 7.003133 5.051567 15 6 0 2.371916 8.053207 4.904687 16 6 0 1.031613 7.535127 4.535064 17 6 0 0.075985 8.370256 4.094191 18 6 0 0.272298 9.802980 4.216040 19 6 0 1.549452 10.217258 4.189920 20 6 0 2.586988 9.407348 4.364597 21 6 0 3.010219 7.632035 6.282844 22 6 0 2.259046 6.940574 7.350212 23 6 0 1.041824 5.497509 8.870145 24 6 0 1.310592 6.747811 9.347475 25 6 0 0.937085 7.290385 10.666671 26 6 0 0.276754 6.508450 11.620272 27 6 0 -0.068603 7.033693 12.852575 28 6 0 0.244914 8.362051 13.155122 29 6 0 0.905515 9.152219 12.211221 30 6 0 1.246173 8.617265 10.980696 31 6 0 -0.110386 8.910296 14.432069 32 1 0 4.511005 5.444725 0.515169 33 1 0 5.902979 8.892645 2.386248 34 1 0 0.828067 6.477943 4.636209 35 1 0 -0.575434 10.420244 4.506595 36 1 0 3.610395 8.438033 6.691620 37 1 0 0.516745 4.688290 9.354601 38 1 0 0.028978 5.475474 11.404464 39 1 0 -0.579872 6.420402 13.585487 40 1 0 1.148295 10.182100 12.446427 41 1 0 1.757834 9.222431 10.243077 42 1 0 5.251705 8.282811 4.804686 43 1 0 5.584094 6.553583 5.049811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218330 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942959 4.201194 0.000000 5 H 3.741253 5.170703 4.307261 0.981273 0.000000 6 N 7.589866 7.086891 4.046098 4.788926 4.064319 7 N 5.581871 6.126668 4.044484 2.738481 1.906444 8 N 5.633503 6.235526 2.971393 2.934369 2.477742 9 N 2.563391 5.677276 5.379109 4.199814 5.166356 10 N 9.356827 11.821633 12.321502 11.744674 12.724113 11 C 6.830274 6.646164 4.508557 3.997276 3.125304 12 C 6.898489 6.812652 2.994240 4.224444 3.717107 13 C 4.677968 6.148059 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708646 3.696995 2.424991 2.484034 2.968256 16 C 3.604559 2.336849 3.596016 2.817368 3.214981 17 C 4.710575 1.342356 3.981876 4.140293 4.435282 18 C 5.629586 2.405208 3.562448 5.053946 5.379196 19 C 5.814380 3.568562 2.343610 4.846178 5.136106 20 C 5.124517 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042310 4.700604 2.906752 3.875365 23 C 1.715912 6.063445 7.091481 4.511562 5.438196 24 C 2.544903 6.217063 6.698501 4.942608 5.918345 25 C 3.991264 7.245470 7.752227 6.396092 7.374556 26 C 4.710633 8.116021 9.087006 7.369068 8.333688 27 C 6.084304 9.204582 10.130043 8.698923 9.670230 28 C 6.771846 9.514514 10.021811 9.166199 10.145847 29 C 6.299674 8.790220 8.834022 8.411508 9.381958 30 C 4.983756 7.644012 7.621974 7.028218 7.998079 31 C 8.202166 10.775388 11.278854 10.592571 11.572157 32 H 7.343924 6.962230 5.486164 4.580628 3.628358 33 H 7.404248 7.239275 2.698350 4.914018 4.560562 34 H 3.022847 2.588267 4.469084 2.447070 2.850890 35 H 6.247382 2.680200 4.492994 6.022490 6.399673 36 H 3.736430 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671237 8.125255 5.281360 6.152029 38 H 4.437069 8.114471 9.422854 7.231050 8.163046 39 H 6.782660 9.960934 11.144153 9.495262 10.453877 40 H 7.123322 9.272091 8.975375 9.023991 9.976790 41 H 4.913297 7.227365 6.696759 6.570996 7.513785 42 H 5.279097 6.486497 2.222166 3.351135 3.507649 43 H 4.676411 6.979385 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633961 6.149267 0.000000 10 N 15.709626 14.235671 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606277 13 C 3.609320 2.432028 1.453021 4.882706 12.303771 14 C 4.483345 2.898639 2.443800 3.775277 11.366480 15 C 4.980079 3.824380 3.323742 3.617464 10.991849 16 C 5.603725 4.330731 4.245943 4.051068 11.169163 17 C 6.216200 5.305009 5.188444 4.849300 11.420418 18 C 6.505451 5.979308 5.563672 5.113694 11.275414 19 C 5.742623 5.452284 4.777916 5.061769 11.472110 20 C 4.829475 4.354595 3.568260 4.541837 11.492217 21 C 5.804796 4.367163 3.777133 2.407460 9.941464 22 C 7.095818 5.406794 5.046638 1.298538 8.870038 23 C 9.184215 7.243485 7.166781 2.301763 7.770743 24 C 9.314498 7.569952 7.249919 1.377109 6.862206 25 C 10.647264 8.982169 8.575228 2.457228 5.387853 26 C 11.821387 10.040871 9.745068 3.741904 4.827104 27 C 13.057289 11.340514 10.975686 4.876791 3.506118 28 C 13.242120 11.693246 11.177447 5.071496 2.591436 29 C 12.212574 10.805530 10.180403 4.217098 3.508166 30 C 10.884721 9.434448 8.843254 2.833004 4.829710 31 C 14.602453 13.098035 12.545065 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348448 14.522019 34 H 5.889413 4.294800 4.493373 4.148693 11.268023 35 H 7.551655 7.062981 6.644055 5.529815 11.009360 36 H 6.067869 4.913154 4.058844 2.554948 9.686202 37 H 10.035475 8.012588 8.053841 3.344276 7.738804 38 H 11.857952 9.953866 9.800527 4.101631 5.628009 39 H 13.965012 12.177797 11.881990 5.842636 3.485584 40 H 12.535099 11.281364 10.550641 4.846353 3.489157 41 H 10.109799 8.807368 8.109442 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109481 43 H 4.152503 2.770319 2.082225 5.049823 12.329930 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748501 4.147525 2.688463 1.558146 0.000000 16 C 5.153482 5.059485 3.900182 2.590438 1.483725 17 C 5.908320 5.761680 4.991182 3.821417 2.455346 18 C 6.492108 5.910998 5.304213 4.363909 2.818570 19 C 5.941253 4.987336 4.491116 3.864086 2.422902 20 C 4.984033 3.929955 3.168299 2.666628 1.473652 21 C 5.514690 4.809109 2.595999 1.471400 1.576113 22 C 6.628897 6.181084 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063803 4.791495 4.901590 24 C 8.812059 8.385777 6.017397 4.834619 4.750666 25 C 10.215644 9.658086 7.288917 6.184712 5.986743 26 C 11.294781 10.882613 8.483280 7.339631 7.202434 27 C 12.588223 12.072724 9.678465 8.584247 8.376423 28 C 12.910125 12.179156 9.842127 8.843019 8.525796 29 C 11.985291 11.105004 8.839463 7.917175 7.532834 30 C 10.620929 9.802412 7.515897 6.549924 6.205106 31 C 14.307710 13.514891 11.197313 10.235469 9.882684 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883739 4.047593 4.417646 34 H 5.199851 5.465490 4.172769 2.767811 2.221938 35 H 7.560442 6.962911 6.334098 5.356712 3.801080 36 H 5.993246 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314099 7.004428 5.732026 5.879291 38 H 11.216929 11.001120 8.601432 7.405139 7.374359 39 H 13.435902 13.013457 10.601818 9.482848 9.313184 40 H 12.418662 11.381296 9.209843 8.389563 7.931411 41 H 9.949248 8.987085 6.786398 5.912699 5.499326 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607345 3.886697 23 C 4.790085 5.656435 6.386700 6.666199 6.162331 24 C 4.884362 5.635031 6.061661 6.220489 5.790629 25 C 6.137218 6.716034 6.954546 7.133714 6.849806 26 C 7.198892 7.755548 8.104109 8.401496 8.147736 27 C 8.404933 8.860959 9.076061 9.369886 9.205007 28 C 8.695291 9.062509 9.054513 9.247618 9.157034 29 C 7.845653 8.196692 8.046574 8.117279 8.028819 30 C 6.539360 6.989585 6.936492 6.983308 6.796674 31 C 10.057135 10.353652 10.262094 10.457764 10.434408 32 H 5.712749 6.406054 7.117407 6.712054 5.849984 33 H 5.494585 6.094573 5.990110 4.895001 3.895456 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621166 6.436074 7.254282 7.636091 7.173252 38 H 7.241278 7.862701 8.394043 8.766185 8.459478 39 H 9.260110 9.711682 9.997727 10.355037 10.196845 40 H 8.343246 8.613505 8.285552 8.266321 8.245365 41 H 5.996316 6.431455 6.234503 6.137900 5.939547 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348445 7.350285 9.046746 9.484213 10.919357 33 H 5.014046 6.459858 8.786278 8.610982 9.787377 34 H 2.967343 3.102828 4.351224 4.743594 6.085920 35 H 4.877097 5.313053 6.774172 6.362230 7.073207 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071102 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402081 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481431 6.206893 7.346000 43 H 3.050944 4.061717 6.028470 6.063865 7.327120 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655721 12.788381 11.412773 33 H 11.072759 12.192600 12.176365 11.025974 9.778865 34 H 7.005856 8.283812 8.744244 8.033589 6.708504 35 H 8.162888 9.021140 8.927829 7.947474 6.962971 36 H 6.255243 7.311947 7.287598 6.188088 4.900800 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728026 9.736735 8.631454 7.368802 43 H 8.446351 9.647104 9.872865 8.940234 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463383 4.162533 0.000000 34 H 10.136859 5.622681 6.053746 0.000000 35 H 10.050435 8.158378 6.985647 4.186687 0.000000 36 H 8.601267 6.922394 4.898861 3.975929 5.121001 37 H 6.633198 9.729432 9.759408 5.055987 7.586257 38 H 4.580809 11.775664 11.291996 6.888597 8.508623 39 H 2.671459 14.060660 13.174304 9.059535 9.920939 40 H 2.672927 13.270473 11.201648 8.650019 8.128277 41 H 4.597317 10.792739 8.889362 6.311391 6.307624 42 H 11.037765 5.196472 2.577769 4.780639 6.213937 43 H 11.225327 4.789996 3.559138 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249337 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081680 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872153 10.704126 8.879273 43 H 3.184678 6.905690 8.509010 10.529481 9.356943 41 42 43 41 H 0.000000 42 H 6.531931 0.000000 43 H 6.980904 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183535 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430313905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3060 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2779 1375. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000681 0.000000104 -0.000000219 2 9 0.000000276 0.000001177 -0.000000186 3 9 0.000000712 -0.000000256 0.000000284 4 8 -0.000000418 -0.000000140 -0.000000058 5 1 -0.000000427 -0.000000128 -0.000000117 6 7 0.000000226 -0.000000399 0.000000234 7 7 -0.000000095 -0.000000431 0.000000010 8 7 0.000000054 -0.000000454 0.000000151 9 7 -0.000000086 -0.000000066 0.000000010 10 7 -0.000000000 0.000000058 -0.000000012 11 6 -0.000000046 -0.000000301 0.000000053 12 6 0.000000359 -0.000000553 0.000000151 13 6 0.000000086 -0.000000605 0.000000142 14 6 -0.000000105 -0.000000210 -0.000000001 15 6 0.000000297 0.000000171 -0.000000005 16 6 0.000000179 0.000000484 -0.000000021 17 6 0.000000288 0.000000710 -0.000000056 18 6 0.000000818 0.000000807 0.000000005 19 6 0.000001072 0.000000285 0.000000195 20 6 0.000000605 0.000000128 0.000000156 21 6 0.000000052 -0.000000172 0.000000062 22 6 -0.000000206 -0.000000072 -0.000000050 23 6 -0.000000720 0.000000178 -0.000000253 24 6 -0.000000380 0.000000035 -0.000000078 25 6 -0.000000318 0.000000044 -0.000000106 26 6 -0.000000573 0.000000173 -0.000000219 27 6 -0.000000523 0.000000089 -0.000000206 28 6 -0.000000148 0.000000046 -0.000000087 29 6 0.000000167 -0.000000018 -0.000000023 30 6 0.000000043 -0.000000059 0.000000008 31 6 -0.000000116 0.000000119 0.000000087 32 1 -0.000000193 -0.000000182 -0.000000010 33 1 0.000000600 -0.000000691 0.000000323 34 1 -0.000000182 0.000000538 -0.000000165 35 1 0.000000883 0.000000975 0.000000071 36 1 0.000000249 -0.000000397 0.000000153 37 1 -0.000000968 0.000000290 -0.000000322 38 1 -0.000000857 0.000000260 -0.000000283 39 1 -0.000000725 0.000000252 -0.000000231 40 1 0.000000400 -0.000000119 0.000000151 41 1 0.000000254 -0.000000138 0.000000102 42 1 0.000000313 -0.000000713 0.000000230 43 1 -0.000000169 -0.000000823 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000376 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 0.000000039 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 50 DE= -1.91D-11 DEPred=-1.97D-12 R= 9.71D+00 Trust test= 9.71D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00225 0.00323 0.00806 0.01098 Eigenvalues --- 0.01365 0.01469 0.01574 0.01677 0.01806 Eigenvalues --- 0.01886 0.01907 0.02012 0.02094 0.02097 Eigenvalues --- 0.02120 0.02170 0.02178 0.02205 0.02212 Eigenvalues --- 0.02214 0.02232 0.02242 0.02245 0.02392 Eigenvalues --- 0.02448 0.02509 0.02548 0.02564 0.02618 Eigenvalues --- 0.02874 0.03772 0.04404 0.05277 0.05682 Eigenvalues --- 0.05876 0.05889 0.06562 0.06669 0.07496 Eigenvalues --- 0.08247 0.08455 0.09289 0.10481 0.12301 Eigenvalues --- 0.13179 0.14034 0.15810 0.15911 0.15996 Eigenvalues --- 0.16000 0.16003 0.16015 0.16017 0.16051 Eigenvalues --- 0.16512 0.17787 0.19205 0.19406 0.21089 Eigenvalues --- 0.22029 0.22602 0.22692 0.22931 0.23854 Eigenvalues --- 0.23888 0.24210 0.24347 0.24488 0.24995 Eigenvalues --- 0.25030 0.25513 0.25901 0.26887 0.27996 Eigenvalues --- 0.29197 0.30133 0.30818 0.31892 0.32866 Eigenvalues --- 0.33261 0.34193 0.34394 0.34966 0.35030 Eigenvalues --- 0.35284 0.35326 0.35361 0.35442 0.35446 Eigenvalues --- 0.35476 0.35619 0.35642 0.35768 0.35875 Eigenvalues --- 0.35974 0.36196 0.36623 0.40435 0.42277 Eigenvalues --- 0.42723 0.43105 0.44561 0.46060 0.46240 Eigenvalues --- 0.46897 0.47782 0.48668 0.48951 0.49488 Eigenvalues --- 0.51191 0.51287 0.51828 0.52701 0.53449 Eigenvalues --- 0.54544 0.56357 0.57238 0.58902 0.60722 Eigenvalues --- 0.64851 0.67761 1.32449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.90089557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.23127773D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 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2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A26 2.03767 0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 -0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A30 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A31 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A35 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A36 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A37 2.01703 -0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 -0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A43 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A44 2.18784 0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A47 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A48 1.93570 0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A53 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A54 2.24654 -0.00000 0.00000 -0.00000 -0.00000 2.24654 A55 1.99235 -0.00000 0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D4 3.13526 0.00000 0.00000 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D23 2.23418 -0.00000 0.00000 -0.00004 -0.00004 2.23414 D24 0.08250 -0.00000 0.00000 -0.00004 -0.00004 0.08247 D25 -1.98993 -0.00000 0.00000 -0.00004 -0.00004 -1.98997 D26 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D27 -3.12877 0.00000 0.00000 -0.00000 -0.00000 -3.12877 D28 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D29 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D30 1.14014 -0.00000 0.00000 -0.00001 -0.00001 1.14013 D31 -1.37352 -0.00000 0.00000 -0.00001 -0.00001 -1.37352 D32 -2.68108 0.00000 0.00000 -0.00001 -0.00001 -2.68109 D33 -3.03255 -0.00000 0.00000 -0.00000 -0.00000 -3.03255 D34 0.73698 -0.00000 0.00000 -0.00001 -0.00001 0.73698 D35 -0.57059 -0.00000 0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93417 -0.00000 0.00000 -0.00000 -0.00000 -0.93417 D37 2.83536 -0.00000 0.00000 -0.00001 -0.00001 2.83536 D38 1.52780 -0.00000 0.00000 -0.00000 -0.00000 1.52779 D39 -0.04783 0.00000 0.00000 -0.00000 -0.00000 -0.04784 D40 -2.56729 -0.00000 0.00000 -0.00000 -0.00000 -2.56730 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 0.00000 0.00000 -2.35269 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08181 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06643 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25107 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44038 -0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12201 -0.00000 0.00000 -0.00001 -0.00001 -0.12202 D76 2.99481 -0.00000 0.00000 -0.00001 -0.00001 2.99479 D77 1.21134 -0.00000 0.00000 -0.00001 -0.00001 1.21133 D78 -1.95503 -0.00000 0.00000 -0.00001 -0.00001 -1.95504 D79 -2.71492 -0.00000 0.00000 -0.00001 -0.00001 -2.71493 D80 0.40189 -0.00000 0.00000 -0.00001 -0.00001 0.40188 D81 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D83 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D84 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D85 -3.10030 0.00000 0.00000 0.00001 0.00001 -3.10029 D86 0.04142 0.00000 0.00000 0.00001 0.00001 0.04143 D87 0.04322 0.00000 0.00000 0.00001 0.00001 0.04323 D88 -3.09824 -0.00000 0.00000 0.00001 0.00001 -3.09823 D89 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D90 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D91 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.289914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674396 5.298339 7.287573 2 9 0 -1.138049 7.910612 3.752459 3 9 0 3.818708 9.714060 3.890312 4 8 0 3.131777 5.688422 4.876420 5 1 0 3.392931 5.428571 3.966930 6 7 0 5.361993 7.361394 0.982706 7 7 0 4.546669 5.968675 2.548581 8 7 0 5.013009 7.103272 3.124371 9 7 0 2.002962 7.549958 8.467924 10 7 0 -0.396929 9.351694 15.462543 11 6 0 4.776061 6.175397 1.265691 12 6 0 5.488598 7.918867 2.171547 13 6 0 4.923094 7.276422 4.564234 14 6 0 3.513659 7.003137 5.051567 15 6 0 2.371912 8.053212 4.904682 16 6 0 1.031611 7.535131 4.535052 17 6 0 0.075984 8.370259 4.094172 18 6 0 0.272295 9.802983 4.216021 19 6 0 1.549449 10.217261 4.189909 20 6 0 2.586985 9.407353 4.364594 21 6 0 3.010208 7.632040 6.282842 22 6 0 2.259032 6.940581 7.350208 23 6 0 1.041800 5.497519 8.870134 24 6 0 1.310580 6.747816 9.347471 25 6 0 0.937081 7.290386 10.666671 26 6 0 0.276753 6.508449 11.620273 27 6 0 -0.068594 7.033688 12.852580 28 6 0 0.244929 8.362044 13.155131 29 6 0 0.905527 9.152213 12.211228 30 6 0 1.246175 8.617264 10.980699 31 6 0 -0.110359 8.910284 14.432083 32 1 0 4.511056 5.444688 0.515191 33 1 0 5.902925 8.892666 2.386242 34 1 0 0.828065 6.477947 4.636196 35 1 0 -0.575438 10.420246 4.506570 36 1 0 3.610383 8.438039 6.691619 37 1 0 0.516713 4.688302 9.354587 38 1 0 0.028974 5.475474 11.404463 39 1 0 -0.579860 6.420395 13.585493 40 1 0 1.148311 10.182093 12.446438 41 1 0 1.757833 9.222431 10.243080 42 1 0 5.251699 8.282818 4.804690 43 1 0 5.584091 6.553592 5.049825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969761 5.276445 0.000000 4 O 2.844254 4.942958 4.201196 0.000000 5 H 3.741256 5.170717 4.307270 0.981273 0.000000 6 N 7.589855 7.086869 4.046101 4.788915 4.064308 7 N 5.581877 6.126701 4.044513 2.738485 1.906446 8 N 5.633504 6.235527 2.971403 2.934367 2.477737 9 N 2.563391 5.677291 5.379108 4.199814 5.166357 10 N 9.356827 11.821677 12.321503 11.744672 12.724113 11 C 6.830272 6.646178 4.508580 3.997271 3.125298 12 C 6.898480 6.812621 2.994229 4.224432 3.717095 13 C 4.677972 6.148059 2.759695 2.414129 2.472392 14 C 3.359903 4.914223 2.964906 1.380213 1.915795 15 C 3.708642 3.696996 2.424991 2.484034 2.968265 16 C 3.604550 2.336849 3.596017 2.817368 3.214994 17 C 4.710565 1.342356 3.981877 4.140293 4.435296 18 C 5.629577 2.405208 3.562448 5.053946 5.379209 19 C 5.814373 3.568563 2.343610 4.846178 5.136117 20 C 5.124512 4.060889 1.355048 3.793311 4.079018 21 C 2.870547 4.867081 3.273023 2.402177 3.219503 22 C 1.744328 5.042313 4.700602 2.906752 3.875367 23 C 1.715912 6.063445 7.091479 4.511563 5.438197 24 C 2.544903 6.217076 6.698499 4.942608 5.918346 25 C 3.991264 7.245493 7.752226 6.396091 7.374557 26 C 4.710633 8.116047 9.087006 7.369067 8.333688 27 C 6.084305 9.204615 10.130042 8.698922 9.670230 28 C 6.771846 9.514550 10.021811 9.166198 10.145847 29 C 6.299674 8.790253 8.834022 8.411507 9.381959 30 C 4.983756 7.644039 7.621973 7.028217 7.998080 31 C 8.202167 10.775429 11.278855 10.592570 11.572157 32 H 7.343923 6.962261 5.486194 4.580626 3.628355 33 H 7.404235 7.239219 2.698310 4.914003 4.560548 34 H 3.022838 2.588267 4.469085 2.447069 2.850903 35 H 6.247373 2.680200 4.492994 6.022491 6.399686 36 H 3.736432 5.609318 3.085280 3.329325 4.065478 37 H 2.446410 6.671234 8.125252 5.281362 6.152031 38 H 4.437069 8.114493 9.422853 7.231050 8.163045 39 H 6.782660 9.960968 11.144153 9.495261 10.453877 40 H 7.123322 9.272127 8.975375 9.023989 9.976790 41 H 4.913297 7.227390 6.696758 6.570995 7.513786 42 H 5.279102 6.486494 2.222162 3.351135 3.507647 43 H 4.676419 6.979386 3.801263 2.606230 2.690635 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206529 6.633967 6.149265 0.000000 10 N 15.709619 14.235674 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206255 14.606266 13 C 3.609320 2.432027 1.453021 4.882703 12.303761 14 C 4.483337 2.898648 2.443800 3.775276 11.366479 15 C 4.980069 3.824405 3.323745 3.617469 10.991859 16 C 5.603709 4.330761 4.245945 4.051077 11.169185 17 C 6.216181 5.305043 5.188446 4.849313 11.420452 18 C 6.505436 5.979343 5.563677 5.113707 11.275450 19 C 5.742614 5.452318 4.777922 5.061777 11.472135 20 C 4.829469 4.354626 3.568267 4.541840 11.492229 21 C 5.804789 4.367173 3.777134 2.407460 9.941464 22 C 7.095810 5.406802 5.046637 1.298538 8.870038 23 C 9.184205 7.243490 7.166780 2.301763 7.770744 24 C 9.314489 7.569957 7.249917 1.377109 6.862206 25 C 10.647256 8.982173 8.575225 2.457228 5.387853 26 C 11.821378 10.040873 9.745064 3.741903 4.827104 27 C 13.057280 11.340516 10.975681 4.876791 3.506118 28 C 13.242113 11.693249 11.177442 5.071496 2.591436 29 C 12.212568 10.805535 10.180400 4.217098 3.508166 30 C 10.884715 9.434453 8.843251 2.833004 4.829710 31 C 14.602446 13.098039 12.545060 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600503 16.210377 33 H 2.146465 3.227306 2.130426 7.348430 14.522001 34 H 5.889395 4.294824 4.493373 4.148702 11.268044 35 H 7.551640 7.063016 6.644059 5.529830 11.009406 36 H 6.067865 4.913162 4.058845 2.554945 9.686197 37 H 10.035464 8.012592 8.053840 3.344276 7.738804 38 H 11.857942 9.953867 9.800523 4.101631 5.628009 39 H 13.965003 12.177799 11.881985 5.842636 3.485584 40 H 12.535094 11.281370 10.550637 4.846353 3.489158 41 H 10.109794 8.807375 8.109440 2.451211 5.648230 42 H 3.933033 3.307923 2.066827 4.950824 12.109472 43 H 4.152508 2.770306 2.082224 5.049815 12.329909 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075741 3.610188 1.516141 0.000000 15 C 4.748513 4.147506 2.688464 1.558146 0.000000 16 C 5.153494 5.059461 3.900182 2.590438 1.483725 17 C 5.908337 5.761651 4.991183 3.821418 2.455346 18 C 6.492128 5.910971 5.304214 4.363910 2.818571 19 C 5.941274 4.987313 4.491117 3.864087 2.422902 20 C 4.984053 3.929936 3.168300 2.666629 1.473652 21 C 5.514693 4.809099 2.595999 1.471400 1.576113 22 C 6.628897 6.181073 3.869323 2.619494 2.689105 23 C 8.498928 8.396905 6.063804 4.791496 4.901589 24 C 8.812059 8.385767 6.017395 4.834619 4.750669 25 C 10.215644 9.658076 7.288912 6.184712 5.986749 26 C 11.294780 10.882602 8.483275 7.339630 7.202440 27 C 12.588222 12.072713 9.678458 8.584246 8.376430 28 C 12.910126 12.179145 9.842119 8.843018 8.525804 29 C 11.985293 11.104994 8.839455 7.917173 7.532842 30 C 10.620931 9.802402 7.515891 6.549923 6.205113 31 C 14.307711 13.514880 11.197304 10.235468 9.882693 32 H 1.080469 3.133793 4.463157 4.899211 5.536060 33 H 3.147857 1.079836 2.883741 4.047575 4.417610 34 H 5.199857 5.465466 4.172769 2.767811 2.221938 35 H 7.560462 6.962885 6.334099 5.356713 3.801081 36 H 5.993250 4.922224 2.756507 2.181300 2.207951 37 H 9.261951 9.314089 7.004430 5.732027 5.879289 38 H 11.216926 11.001109 8.601428 7.405138 7.374364 39 H 13.435900 13.013445 10.601811 9.482846 9.313191 40 H 12.418666 11.381286 9.209834 8.389562 7.931420 41 H 9.949252 8.987076 6.786392 5.912698 5.499333 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887880 3.187096 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647740 22 C 3.128123 4.172702 4.686534 4.607346 3.886696 23 C 4.790084 5.656434 6.386699 6.666197 6.162329 24 C 4.884369 5.635041 6.061671 6.220495 5.790631 25 C 6.137229 6.716052 6.954564 7.133725 6.849811 26 C 7.198905 7.755568 8.104129 8.401509 8.147741 27 C 8.404949 8.860984 9.076087 9.369903 9.205015 28 C 8.695310 9.062537 9.054542 9.247638 9.157043 29 C 7.845670 8.196719 8.046603 8.117298 8.028828 30 C 6.539374 6.989607 6.936515 6.983323 6.796680 31 C 10.057155 10.353683 10.262128 10.457786 10.434419 32 H 5.712772 6.406085 7.117441 6.712087 5.850013 33 H 5.494542 6.094520 5.990055 4.894949 3.895412 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697517 2.720654 37 H 5.621163 6.436071 7.254279 7.636088 7.173249 38 H 7.241289 7.862718 8.394059 8.766195 8.459483 39 H 9.260127 9.711708 9.997753 10.355054 10.196853 40 H 8.343264 8.613534 8.285583 8.266342 8.245375 41 H 5.996329 6.431476 6.234525 6.137914 5.939553 42 H 4.294285 5.224988 5.239455 4.222165 2.925570 43 H 4.685455 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348452 7.350289 9.046746 9.484216 10.919361 33 H 5.014028 6.459841 8.786263 8.610965 9.787360 34 H 2.967343 3.102831 4.351224 4.743602 6.085932 35 H 4.877099 5.313057 6.774171 6.362242 7.073230 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206892 7.345997 43 H 3.050943 4.061716 6.028471 6.063859 7.327109 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255538 13.655726 12.788388 11.412780 33 H 11.072742 12.192583 12.176348 11.025956 9.778848 34 H 7.005869 8.283828 8.744262 8.033605 6.708518 35 H 8.162913 9.021172 8.927866 7.947511 6.963000 36 H 6.255240 7.311943 7.287594 6.188083 4.900796 37 H 2.916135 4.251985 5.292861 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728020 9.736728 8.631447 7.368797 43 H 8.446340 9.647089 9.872848 8.940218 7.632268 31 32 33 34 35 31 C 0.000000 32 H 15.068103 0.000000 33 H 13.463365 4.162533 0.000000 34 H 10.136879 5.622698 6.053707 0.000000 35 H 10.050478 8.158413 6.985591 4.186687 0.000000 36 H 8.601263 6.922400 4.898848 3.975930 5.121004 37 H 6.633198 9.729431 9.759395 5.055985 7.586254 38 H 4.580810 11.775663 11.291980 6.888609 8.508643 39 H 2.671459 14.060662 13.174287 9.059552 9.920971 40 H 2.672927 13.270482 11.201630 8.650037 8.128316 41 H 4.597318 10.792747 8.889344 6.311403 6.307651 42 H 11.037757 5.196473 2.577770 4.780637 6.213936 43 H 11.225308 4.789987 3.559156 4.774578 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619227 2.249338 0.000000 39 H 8.315919 4.701402 2.453659 0.000000 40 H 6.497804 6.335629 4.948827 4.293529 0.000000 41 H 4.081677 4.784153 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872150 10.704120 8.879265 43 H 3.184674 6.905694 8.509000 10.529466 9.356925 41 42 43 41 H 0.000000 42 H 6.531926 0.000000 43 H 6.980891 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183526 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425887969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000028 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2342 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2871 1787. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000625 0.000000076 -0.000000186 2 9 0.000000450 0.000001213 -0.000000096 3 9 0.000000965 -0.000000202 0.000000171 4 8 -0.000000370 -0.000000166 -0.000000124 5 1 -0.000000454 -0.000000077 -0.000000059 6 7 0.000000447 -0.000000480 0.000000193 7 7 -0.000000470 -0.000000187 -0.000000006 8 7 0.000000025 -0.000000542 0.000000128 9 7 -0.000000112 -0.000000093 -0.000000059 10 7 -0.000000079 0.000000126 0.000000058 11 6 -0.000000103 -0.000000297 0.000000004 12 6 0.000000571 -0.000000647 0.000000209 13 6 0.000000114 -0.000000572 0.000000156 14 6 -0.000000116 -0.000000351 0.000000142 15 6 0.000000379 0.000000035 0.000000033 16 6 -0.000000002 0.000000510 -0.000000183 17 6 0.000000298 0.000000940 -0.000000130 18 6 0.000000830 0.000000637 0.000000153 19 6 0.000000632 0.000000420 0.000000163 20 6 0.000000535 0.000000102 0.000000184 21 6 0.000000046 -0.000000174 0.000000116 22 6 -0.000000225 -0.000000021 -0.000000001 23 6 -0.000000660 0.000000136 -0.000000174 24 6 -0.000000388 0.000000065 -0.000000189 25 6 -0.000000272 0.000000048 -0.000000098 26 6 -0.000000608 0.000000162 -0.000000108 27 6 -0.000000477 0.000000394 -0.000000105 28 6 -0.000000191 0.000000108 0.000000032 29 6 0.000000014 -0.000000178 0.000000207 30 6 0.000000056 0.000000010 0.000000078 31 6 0.000000061 -0.000000138 -0.000000433 32 1 -0.000000293 -0.000000152 -0.000000053 33 1 0.000000671 -0.000000738 0.000000325 34 1 -0.000000173 0.000000508 -0.000000166 35 1 0.000001022 0.000000894 0.000000029 36 1 0.000000246 -0.000000359 0.000000171 37 1 -0.000000961 0.000000271 -0.000000316 38 1 -0.000000862 0.000000240 -0.000000309 39 1 -0.000000721 0.000000274 -0.000000307 40 1 0.000000387 -0.000000177 0.000000102 41 1 0.000000268 -0.000000153 0.000000093 42 1 0.000000344 -0.000000654 0.000000248 43 1 -0.000000197 -0.000000812 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000096 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 51 DE= 2.14D-11 DEPred=-1.29D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00248 0.00363 0.00790 0.01103 Eigenvalues --- 0.01333 0.01472 0.01562 0.01655 0.01809 Eigenvalues --- 0.01891 0.01909 0.01996 0.02089 0.02098 Eigenvalues --- 0.02120 0.02170 0.02178 0.02204 0.02212 Eigenvalues --- 0.02227 0.02235 0.02243 0.02252 0.02377 Eigenvalues --- 0.02432 0.02527 0.02543 0.02563 0.02617 Eigenvalues --- 0.02861 0.03760 0.04410 0.05262 0.05668 Eigenvalues --- 0.05862 0.05877 0.06489 0.06683 0.07477 Eigenvalues --- 0.08259 0.08484 0.09291 0.10473 0.12346 Eigenvalues --- 0.13173 0.14258 0.15798 0.15903 0.15996 Eigenvalues --- 0.15999 0.16003 0.16015 0.16017 0.16051 Eigenvalues --- 0.16548 0.17749 0.19177 0.19456 0.21091 Eigenvalues --- 0.22033 0.22530 0.22662 0.22932 0.23856 Eigenvalues --- 0.23922 0.24188 0.24349 0.24480 0.24993 Eigenvalues --- 0.25045 0.25570 0.25910 0.26893 0.28021 Eigenvalues --- 0.29210 0.30117 0.30805 0.31888 0.32866 Eigenvalues --- 0.33245 0.34219 0.34394 0.34972 0.35034 Eigenvalues --- 0.35237 0.35328 0.35361 0.35442 0.35451 Eigenvalues --- 0.35476 0.35607 0.35642 0.35750 0.35876 Eigenvalues --- 0.35974 0.36184 0.36593 0.40484 0.42271 Eigenvalues --- 0.42730 0.43271 0.44156 0.46058 0.46223 Eigenvalues --- 0.46912 0.47837 0.48746 0.48972 0.49548 Eigenvalues --- 0.51193 0.51341 0.51841 0.52724 0.53430 Eigenvalues --- 0.54569 0.56404 0.57149 0.58906 0.60570 Eigenvalues --- 0.64838 0.67893 1.32146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.86345459D-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: 0.32811 0.67189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 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2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 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-3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 -0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 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 0.000017 0.000004 NO Predicted change in Energy=-4.346084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674415 5.298330 7.287580 2 9 0 -1.138051 7.910616 3.752482 3 9 0 3.818710 9.714054 3.890307 4 8 0 3.131779 5.688418 4.876419 5 1 0 3.392918 5.428574 3.966923 6 7 0 5.362001 7.361398 0.982701 7 7 0 4.546636 5.968692 2.548565 8 7 0 5.013003 7.103273 3.124364 9 7 0 2.002969 7.549955 8.467925 10 7 0 -0.396959 9.351707 15.462527 11 6 0 4.776038 6.175415 1.265678 12 6 0 5.488617 7.918861 2.171545 13 6 0 4.923095 7.276416 4.564228 14 6 0 3.513663 7.003133 5.051567 15 6 0 2.371916 8.053208 4.904686 16 6 0 1.031613 7.535129 4.535062 17 6 0 0.075985 8.370260 4.094189 18 6 0 0.272299 9.802983 4.216039 19 6 0 1.549454 10.217260 4.189920 20 6 0 2.586989 9.407349 4.364597 21 6 0 3.010217 7.632035 6.282844 22 6 0 2.259043 6.940575 7.350211 23 6 0 1.041817 5.497512 8.870141 24 6 0 1.310589 6.747812 9.347474 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276761 6.508447 11.620275 27 6 0 -0.068595 7.033690 12.852578 28 6 0 0.244916 8.362050 13.155123 29 6 0 0.905510 9.152220 12.211218 30 6 0 1.246166 8.617267 10.980693 31 6 0 -0.110381 8.910294 14.432071 32 1 0 4.511015 5.444718 0.515173 33 1 0 5.902970 8.892647 2.386247 34 1 0 0.828066 6.477946 4.636206 35 1 0 -0.575432 10.420247 4.506594 36 1 0 3.610394 8.438032 6.691620 37 1 0 0.516733 4.688294 9.354596 38 1 0 0.028991 5.475469 11.404470 39 1 0 -0.579857 6.420396 13.585493 40 1 0 1.148284 10.182103 12.446423 41 1 0 1.757821 9.222435 10.243072 42 1 0 5.251704 8.282811 4.804687 43 1 0 5.584093 6.553583 5.049813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218326 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589864 7.086889 4.046098 4.788924 4.064317 7 N 5.581873 6.126676 4.044489 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677278 5.379110 4.199815 5.166356 10 N 9.356827 11.821638 12.321503 11.744674 12.724114 11 C 6.830275 6.646169 4.508561 3.997275 3.125303 12 C 6.898488 6.812647 2.994237 4.224442 3.717104 13 C 4.677969 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604556 2.336849 3.596016 2.817369 3.214984 17 C 4.710571 1.342356 3.981876 4.140294 4.435285 18 C 5.629582 2.405208 3.562448 5.053946 5.379199 19 C 5.814377 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217064 6.698502 4.942608 5.918345 25 C 3.991264 7.245473 7.752228 6.396092 7.374556 26 C 4.710633 8.116029 9.087008 7.369068 8.333688 27 C 6.084305 9.204591 10.130044 8.698923 9.670230 28 C 6.771846 9.514517 10.021812 9.166199 10.145847 29 C 6.299674 8.790218 8.834023 8.411509 9.381959 30 C 4.983756 7.644009 7.621974 7.028218 7.998080 31 C 8.202166 10.775393 11.278855 10.592571 11.572157 32 H 7.343925 6.962239 5.486169 4.580628 3.628358 33 H 7.404246 7.239265 2.698341 4.914015 4.560559 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247378 2.680201 4.492994 6.022490 6.399676 36 H 3.736430 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114483 9.422855 7.231050 8.163045 39 H 6.782660 9.960946 11.144155 9.495262 10.453877 40 H 7.123322 9.272087 8.975375 9.023991 9.976790 41 H 4.913297 7.227357 6.696758 6.570997 7.513785 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676413 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303770 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980077 3.824385 3.323743 3.617465 10.991851 16 C 5.603723 4.330738 4.245944 4.051069 11.169166 17 C 6.216198 5.305017 5.188445 4.849302 11.420422 18 C 6.505450 5.979316 5.563674 5.113696 11.275418 19 C 5.742623 5.452291 4.777918 5.061770 11.472113 20 C 4.829474 4.354601 3.568261 4.541838 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770743 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040871 9.745066 3.741903 4.827104 27 C 13.057287 11.340515 10.975684 4.876791 3.506118 28 C 13.242119 11.693247 11.177446 5.071496 2.591436 29 C 12.212574 10.805532 10.180404 4.217098 3.508166 30 C 10.884720 9.434449 8.843254 2.833004 4.829710 31 C 14.602452 13.098036 12.545065 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522015 34 H 5.889410 4.294805 4.493373 4.148695 11.268027 35 H 7.551654 7.062988 6.644056 5.529816 11.009364 36 H 6.067868 4.913156 4.058844 2.554947 9.686201 37 H 10.035473 8.012590 8.053841 3.344276 7.738804 38 H 11.857950 9.953865 9.800524 4.101631 5.628009 39 H 13.965010 12.177797 11.881988 5.842636 3.485584 40 H 12.535099 11.281366 10.550641 4.846353 3.489157 41 H 10.109799 8.807370 8.109443 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109480 43 H 4.152504 2.770317 2.082225 5.049821 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558146 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483726 17 C 5.908325 5.761676 4.991183 3.821418 2.455346 18 C 6.492114 5.910994 5.304214 4.363910 2.818570 19 C 5.941258 4.987333 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288916 6.184712 5.986744 26 C 11.294781 10.882610 8.483278 7.339631 7.202437 27 C 12.588223 12.072722 9.678463 8.584247 8.376426 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985292 11.105003 8.839463 7.917175 7.532834 30 C 10.620930 9.802410 7.515898 6.549925 6.205106 31 C 14.307710 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417639 34 H 5.199853 5.465486 4.172770 2.767811 2.221938 35 H 7.560447 6.962907 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216928 11.001117 8.601429 7.405138 7.374363 39 H 13.435902 13.013454 10.601815 9.482847 9.313187 40 H 12.418664 11.381295 9.209844 8.389563 7.931410 41 H 9.949250 8.987085 6.786400 5.912699 5.499324 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686530 4.607344 3.886697 23 C 4.790084 5.656432 6.386698 6.666197 6.162330 24 C 4.884363 5.635032 6.061661 6.220489 5.790630 25 C 6.137219 6.716036 6.954548 7.133715 6.849807 26 C 7.198897 7.755554 8.104116 8.401500 8.147738 27 C 8.404938 8.860965 9.076068 9.369890 9.205010 28 C 8.695294 9.062512 9.054516 9.247620 9.157035 29 C 7.845652 8.196691 8.046573 8.117278 8.028819 30 C 6.539359 6.989583 6.936489 6.983305 6.796673 31 C 10.057138 10.353655 10.262098 10.457766 10.434410 32 H 5.712755 6.406063 7.117415 6.712061 5.849990 33 H 5.494577 6.094563 5.990101 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436071 7.254278 7.636088 7.173251 38 H 7.241285 7.862711 8.394052 8.766191 8.459482 39 H 9.260117 9.711691 9.997736 10.355043 10.196848 40 H 8.343244 8.613502 8.285547 8.266318 8.245364 41 H 5.996312 6.431449 6.234495 6.137894 5.939543 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786275 8.610978 9.787373 34 H 2.967343 3.102829 4.351224 4.743596 6.085922 35 H 4.877096 5.313052 6.774168 6.362230 7.073209 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.346000 43 H 3.050944 4.061717 6.028471 6.063864 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072755 12.192596 12.176362 11.025971 9.778862 34 H 7.005861 8.283817 8.744247 8.033589 6.708503 35 H 8.162895 9.021148 8.927832 7.947472 6.962967 36 H 6.255241 7.311945 7.287598 6.188087 4.900800 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622683 9.728024 9.736734 8.631454 7.368803 43 H 8.446347 9.647099 9.872862 8.940234 7.632283 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136862 5.622685 6.053739 0.000000 35 H 10.050439 8.158387 6.985637 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121000 37 H 6.633198 9.729433 9.759406 5.055985 7.586253 38 H 4.580810 11.775664 11.291991 6.888604 8.508633 39 H 2.671459 14.060661 13.174300 9.059542 9.920949 40 H 2.672927 13.270475 11.201646 8.650018 8.128271 41 H 4.597317 10.792740 8.889360 6.311387 6.307614 42 H 11.037764 5.196472 2.577770 4.780638 6.213937 43 H 11.225324 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619228 2.249338 0.000000 39 H 8.315921 4.701402 2.453660 0.000000 40 H 6.497809 6.335629 4.948827 4.293529 0.000000 41 H 4.081681 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872150 10.704123 8.879274 43 H 3.184677 6.905693 8.509004 10.529475 9.356944 41 42 43 41 H 0.000000 42 H 6.531933 0.000000 43 H 6.980907 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429766290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000017 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1762 1322. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000656 0.000000120 -0.000000201 2 9 0.000000186 0.000001145 -0.000000203 3 9 0.000000643 -0.000000268 0.000000311 4 8 -0.000000405 -0.000000120 -0.000000120 5 1 -0.000000437 -0.000000138 -0.000000071 6 7 0.000000239 -0.000000502 0.000000096 7 7 -0.000000130 -0.000000295 0.000000002 8 7 0.000000061 -0.000000516 0.000000232 9 7 -0.000000088 -0.000000060 -0.000000004 10 7 -0.000000002 0.000000058 -0.000000017 11 6 -0.000000056 -0.000000313 0.000000019 12 6 0.000000364 -0.000000574 0.000000276 13 6 0.000000052 -0.000000578 0.000000123 14 6 -0.000000067 -0.000000150 0.000000033 15 6 0.000000187 0.000000113 -0.000000012 16 6 0.000000209 0.000000492 -0.000000014 17 6 0.000000461 0.000000711 -0.000000033 18 6 0.000000741 0.000000778 0.000000034 19 6 0.000000993 0.000000417 0.000000158 20 6 0.000000816 0.000000027 0.000000136 21 6 0.000000056 -0.000000200 0.000000074 22 6 -0.000000214 -0.000000070 -0.000000090 23 6 -0.000000709 0.000000162 -0.000000244 24 6 -0.000000400 0.000000052 -0.000000077 25 6 -0.000000316 0.000000061 -0.000000086 26 6 -0.000000579 0.000000175 -0.000000213 27 6 -0.000000517 0.000000163 -0.000000181 28 6 -0.000000150 0.000000066 -0.000000045 29 6 0.000000137 -0.000000043 0.000000042 30 6 0.000000043 -0.000000068 0.000000024 31 6 -0.000000088 0.000000065 -0.000000036 32 1 -0.000000206 -0.000000158 -0.000000011 33 1 0.000000625 -0.000000672 0.000000327 34 1 -0.000000179 0.000000588 -0.000000177 35 1 0.000000896 0.000000979 0.000000066 36 1 0.000000248 -0.000000402 0.000000149 37 1 -0.000000961 0.000000268 -0.000000314 38 1 -0.000000868 0.000000258 -0.000000289 39 1 -0.000000731 0.000000259 -0.000000253 40 1 0.000000407 -0.000000145 0.000000142 41 1 0.000000268 -0.000000140 0.000000104 42 1 0.000000305 -0.000000731 0.000000231 43 1 -0.000000182 -0.000000814 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000027 Search for a local minimum. Step number 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 52 DE= -1.73D-11 DEPred=-4.35D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00238 0.00313 0.00794 0.01101 Eigenvalues --- 0.01344 0.01474 0.01590 0.01669 0.01808 Eigenvalues --- 0.01896 0.01908 0.02013 0.02087 0.02096 Eigenvalues --- 0.02120 0.02170 0.02178 0.02206 0.02213 Eigenvalues --- 0.02230 0.02236 0.02242 0.02253 0.02383 Eigenvalues --- 0.02458 0.02522 0.02547 0.02573 0.02616 Eigenvalues --- 0.02871 0.03777 0.04424 0.05276 0.05682 Eigenvalues --- 0.05880 0.05883 0.06541 0.06705 0.07495 Eigenvalues --- 0.08250 0.08471 0.09291 0.10494 0.12370 Eigenvalues --- 0.13183 0.14280 0.15806 0.15915 0.15998 Eigenvalues --- 0.16000 0.16003 0.16015 0.16018 0.16052 Eigenvalues --- 0.16512 0.17778 0.19201 0.19496 0.21091 Eigenvalues --- 0.22035 0.22583 0.22706 0.22936 0.23860 Eigenvalues --- 0.23962 0.24217 0.24353 0.24492 0.24994 Eigenvalues --- 0.25052 0.25591 0.25902 0.26906 0.28033 Eigenvalues --- 0.29220 0.30118 0.30805 0.31869 0.32867 Eigenvalues --- 0.33268 0.34215 0.34396 0.34971 0.35047 Eigenvalues --- 0.35313 0.35329 0.35361 0.35442 0.35457 Eigenvalues --- 0.35477 0.35617 0.35642 0.35767 0.35878 Eigenvalues --- 0.35975 0.36198 0.36615 0.40516 0.42270 Eigenvalues --- 0.42730 0.43406 0.44714 0.46064 0.46232 Eigenvalues --- 0.46900 0.47817 0.48709 0.48988 0.49632 Eigenvalues --- 0.51192 0.51428 0.51877 0.52701 0.53472 Eigenvalues --- 0.54536 0.56387 0.57294 0.58919 0.60675 Eigenvalues --- 0.64837 0.68042 1.32491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.00300763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60765 0.39235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 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1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 -0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 -0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 -0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 -0.00000 -0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 -0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 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0.00000 0.00000 0.00000 2.12208 A59 2.08767 0.00000 -0.00000 0.00000 0.00000 2.08767 A60 2.07344 0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 -0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 -0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 A77 3.14204 0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 -0.00000 -0.00000 0.00000 0.00000 -0.01056 D4 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D5 -0.80114 0.00000 0.00001 -0.00001 -0.00001 -0.80115 D6 1.75660 -0.00000 0.00001 -0.00001 -0.00001 1.75659 D7 2.97809 0.00000 0.00001 -0.00001 -0.00001 2.97808 D8 -0.00872 0.00000 -0.00000 0.00000 0.00000 -0.00872 D9 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13345 D10 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 -0.00000 0.00000 0.00000 -3.12448 D12 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 0.00000 -0.00000 0.00001 0.00000 3.12698 D14 0.00468 -0.00000 -0.00000 0.00000 0.00000 0.00468 D15 -3.13748 -0.00000 -0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 0.00000 -0.00000 0.00000 0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 0.00000 0.00000 3.12702 D18 -3.13027 0.00000 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0.00000 0.00000 3.06644 D55 -2.46765 0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 -0.00000 0.00000 0.00000 -2.04748 D59 -0.19821 -0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 0.00000 0.00000 3.13712 D64 -0.20000 0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44038 -0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00473 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00001 -0.00001 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 -0.00000 -0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000025 0.000004 NO Predicted change in Energy=-2.408571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674439 5.298323 7.287589 2 9 0 -1.138056 7.910592 3.752497 3 9 0 3.818696 9.714053 3.890297 4 8 0 3.131789 5.688417 4.876423 5 1 0 3.392921 5.428576 3.966923 6 7 0 5.362005 7.361406 0.982697 7 7 0 4.546623 5.968706 2.548558 8 7 0 5.013001 7.103282 3.124359 9 7 0 2.002973 7.549955 8.467925 10 7 0 -0.396971 9.351715 15.462520 11 6 0 4.776028 6.175429 1.265671 12 6 0 5.488625 7.918865 2.171542 13 6 0 4.923097 7.276424 4.564223 14 6 0 3.513667 7.003134 5.051567 15 6 0 2.371915 8.053203 4.904688 16 6 0 1.031613 7.535117 4.535069 17 6 0 0.075979 8.370242 4.094199 18 6 0 0.272287 9.802967 4.216047 19 6 0 1.549439 10.217249 4.189921 20 6 0 2.586980 9.407344 4.364595 21 6 0 3.010221 7.632036 6.282844 22 6 0 2.259053 6.940574 7.350214 23 6 0 1.041837 5.497506 8.870149 24 6 0 1.310598 6.747811 9.347477 25 6 0 0.937087 7.290386 10.666671 26 6 0 0.276722 6.508463 11.620258 27 6 0 -0.068637 7.033707 12.852560 28 6 0 0.244912 8.362054 13.155119 29 6 0 0.905545 9.152211 12.211232 30 6 0 1.246205 8.617256 10.980708 31 6 0 -0.110390 8.910300 14.432066 32 1 0 4.510998 5.444735 0.515165 33 1 0 5.902988 8.892647 2.386246 34 1 0 0.828071 6.477932 4.636215 35 1 0 -0.575446 10.420227 4.506605 36 1 0 3.610395 8.438037 6.691618 37 1 0 0.516763 4.688285 9.354607 38 1 0 0.028919 5.475495 11.404440 39 1 0 -0.579932 6.420424 13.585461 40 1 0 1.148348 10.182085 12.446448 41 1 0 1.757890 9.222414 10.243099 42 1 0 5.251702 8.282820 4.804681 43 1 0 5.584099 6.553593 5.049807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969765 5.276443 0.000000 4 O 2.844252 4.942960 4.201194 0.000000 5 H 3.741253 5.170700 4.307257 0.981273 0.000000 6 N 7.589869 7.086903 4.046095 4.788930 4.064323 7 N 5.581870 6.126660 4.044473 2.738479 1.906443 8 N 5.633503 6.235528 2.971388 2.934370 2.477743 9 N 2.563391 5.677269 5.379112 4.199815 5.166356 10 N 9.356827 11.821619 12.321505 11.744674 12.724114 11 C 6.830276 6.646164 4.508548 3.997278 3.125305 12 C 6.898493 6.812664 2.994241 4.224448 3.717110 13 C 4.677968 6.148060 2.759694 2.414129 2.472397 14 C 3.359901 4.914223 2.964906 1.380213 1.915793 15 C 3.708646 3.696996 2.424991 2.484034 2.968253 16 C 3.604558 2.336849 3.596015 2.817369 3.214978 17 C 4.710573 1.342356 3.981875 4.140294 4.435279 18 C 5.629584 2.405208 3.562448 5.053947 5.379193 19 C 5.814379 3.568562 2.343610 4.846178 5.136102 20 C 5.124517 4.060889 1.355047 3.793310 4.079004 21 C 2.870547 4.867079 3.273027 2.402177 3.219501 22 C 1.744328 5.042306 4.700606 2.906753 3.875365 23 C 1.715912 6.063438 7.091483 4.511563 5.438196 24 C 2.544903 6.217054 6.698504 4.942608 5.918345 25 C 3.991265 7.245459 7.752230 6.396092 7.374556 26 C 4.710633 8.115985 9.087006 7.369070 8.333690 27 C 6.084305 9.204549 10.130043 8.698925 9.670231 28 C 6.771846 9.514500 10.021815 9.166200 10.145847 29 C 6.299675 8.790228 8.834029 8.411507 9.381957 30 C 4.983756 7.644024 7.621981 7.028217 7.998078 31 C 8.202167 10.775374 11.278857 10.592572 11.572157 32 H 7.343925 6.962225 5.486153 4.580629 3.628359 33 H 7.404253 7.239294 2.698361 4.914023 4.560566 34 H 3.022846 2.588267 4.469083 2.447070 2.850887 35 H 6.247380 2.680201 4.492994 6.022490 6.399670 36 H 3.736430 5.609315 3.085289 3.329326 4.065478 37 H 2.446410 6.671231 8.125256 5.281360 6.152029 38 H 4.437069 8.114416 9.422851 7.231054 8.163049 39 H 6.782660 9.960887 11.144151 9.495265 10.453880 40 H 7.123322 9.272114 8.975384 9.023989 9.976788 41 H 4.913297 7.227399 6.696770 6.570993 7.513782 42 H 5.279097 6.486498 2.222169 3.351135 3.507650 43 H 4.676410 6.979385 3.801265 2.606226 2.690643 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206539 6.633959 6.149267 0.000000 10 N 15.709628 14.235670 13.658458 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198324 1.341363 7.206269 14.606280 13 C 3.609320 2.432029 1.453021 4.882708 12.303773 14 C 4.483348 2.898636 2.443801 3.775277 11.366480 15 C 4.980083 3.824373 3.323741 3.617463 10.991847 16 C 5.603732 4.330724 4.245943 4.051064 11.169157 17 C 6.216209 5.305001 5.188445 4.849295 11.420407 18 C 6.505459 5.979300 5.563672 5.113688 11.275403 19 C 5.742629 5.452275 4.777915 5.061765 11.472103 20 C 4.829478 4.354586 3.568258 4.541836 11.492215 21 C 5.804798 4.367160 3.777133 2.407461 9.941464 22 C 7.095821 5.406792 5.046638 1.298538 8.870038 23 C 9.184218 7.243484 7.166782 2.301763 7.770744 24 C 9.314501 7.569951 7.249920 1.377109 6.862206 25 C 10.647266 8.982168 8.575229 2.457228 5.387853 26 C 11.821392 10.040873 9.745073 3.741904 4.827104 27 C 13.057293 11.340516 10.975690 4.876792 3.506118 28 C 13.242122 11.693245 11.177448 5.071496 2.591436 29 C 12.212576 10.805527 10.180401 4.217098 3.508166 30 C 10.884723 9.434444 8.843251 2.833003 4.829710 31 C 14.602455 13.098034 12.545066 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600496 16.210370 33 H 2.146465 3.227306 2.130426 7.348453 14.522024 34 H 5.889420 4.294794 4.493374 4.148690 11.268018 35 H 7.551664 7.062972 6.644055 5.529807 11.009344 36 H 6.067870 4.913152 4.058844 2.554948 9.686202 37 H 10.035478 8.012587 8.053842 3.344276 7.738804 38 H 11.857958 9.953871 9.800535 4.101632 5.628009 39 H 13.965017 12.177801 11.881997 5.842637 3.485584 40 H 12.535099 11.281358 10.550635 4.846352 3.489157 41 H 10.109799 8.807361 8.109435 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109483 43 H 4.152501 2.770324 2.082225 5.049825 12.329934 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610203 1.516141 0.000000 15 C 4.748498 4.147531 2.688462 1.558145 0.000000 16 C 5.153481 5.059495 3.900182 2.590438 1.483726 17 C 5.908319 5.761691 4.991183 3.821418 2.455346 18 C 6.492106 5.911009 5.304213 4.363909 2.818570 19 C 5.941248 4.987345 4.491116 3.864086 2.422901 20 C 4.984028 3.929961 3.168298 2.666628 1.473652 21 C 5.514690 4.809113 2.595999 1.471401 1.576113 22 C 6.628897 6.181087 3.869324 2.619494 2.689105 23 C 8.498932 8.396919 6.063804 4.791495 4.901589 24 C 8.812060 8.385781 6.017399 4.834619 4.750665 25 C 10.215644 9.658090 7.288918 6.184713 5.986741 26 C 11.294783 10.882619 8.483288 7.339633 7.202426 27 C 12.588225 12.072730 9.678473 8.584249 8.376416 28 C 12.910125 12.179160 9.842129 8.843019 8.525794 29 C 11.985289 11.105005 8.839459 7.917173 7.532838 30 C 10.620928 9.802412 7.515892 6.549923 6.205111 31 C 14.307710 13.514894 11.197315 10.235470 9.882681 32 H 1.080469 3.133793 4.463158 4.899206 5.536036 33 H 3.147857 1.079836 2.883739 4.047598 4.417657 34 H 5.199850 5.465498 4.172770 2.767811 2.221938 35 H 7.560439 6.962922 6.334097 5.356711 3.801080 36 H 5.993246 4.922233 2.756509 2.181300 2.207951 37 H 9.261956 9.314102 7.004429 5.732026 5.879290 38 H 11.216932 11.001129 8.601446 7.405143 7.374346 39 H 13.435905 13.013464 10.601829 9.482850 9.313173 40 H 12.418660 11.381294 9.209834 8.389561 7.931418 41 H 9.949246 8.987083 6.786386 5.912695 5.499338 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887887 3.187082 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734286 4.059665 3.632842 2.647741 22 C 3.128120 4.172697 4.686528 4.607342 3.886697 23 C 4.790082 5.656429 6.386695 6.666195 6.162330 24 C 4.884358 5.635024 6.061654 6.220484 5.790628 25 C 6.137212 6.716024 6.954536 7.133708 6.849804 26 C 7.198874 7.755520 8.104081 8.401476 8.147727 27 C 8.404916 8.860933 9.076034 9.369867 9.204999 28 C 8.695286 9.062499 9.054502 9.247611 9.157032 29 C 7.845659 8.196699 8.046582 8.117285 8.028825 30 C 6.539368 6.989596 6.936503 6.983316 6.796681 31 C 10.057129 10.353641 10.262083 10.457756 10.434406 32 H 5.712744 6.406049 7.117400 6.712045 5.849976 33 H 5.494600 6.094591 5.990130 4.895018 3.895470 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720656 37 H 5.621163 6.436070 7.254278 7.636088 7.173252 38 H 7.241249 7.862658 8.394000 8.766155 8.459463 39 H 9.260087 9.711645 9.997689 10.355011 10.196832 40 H 8.343260 8.613525 8.285573 8.266338 8.245376 41 H 5.996337 6.431485 6.234535 6.137924 5.939563 42 H 4.294287 5.224991 5.239457 4.222167 2.925573 43 H 4.685453 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348444 7.350285 9.046746 9.484213 10.919356 33 H 5.014052 6.459863 8.786283 8.610987 9.787382 34 H 2.967343 3.102827 4.351221 4.743590 6.085915 35 H 4.877094 5.313049 6.774165 6.362220 7.073194 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206895 7.346002 43 H 3.050945 4.061718 6.028472 6.063868 7.327123 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655720 12.788379 11.412771 33 H 11.072768 12.192608 12.176370 11.025976 9.778867 34 H 7.005838 8.283797 8.744239 8.033595 6.708512 35 H 8.162852 9.021105 8.927814 7.947482 6.962983 36 H 6.255247 7.311950 7.287599 6.188084 4.900796 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728034 9.736737 8.631449 7.368796 43 H 8.446366 9.647118 9.872869 8.940228 7.632274 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463388 4.162533 0.000000 34 H 10.136854 5.622677 6.053759 0.000000 35 H 10.050420 8.158371 6.985666 4.186687 0.000000 36 H 8.601267 6.922392 4.898866 3.975929 5.120998 37 H 6.633198 9.729433 9.759413 5.055984 7.586252 38 H 4.580809 11.775665 11.292007 6.888569 8.508570 39 H 2.671459 14.060660 13.174314 9.059513 9.920890 40 H 2.672927 13.270471 11.201648 8.650032 8.128302 41 H 4.597317 10.792737 8.889360 6.311409 6.307661 42 H 11.037767 5.196472 2.577769 4.780639 6.213937 43 H 11.225331 4.789999 3.559132 4.774576 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497803 6.335631 4.948827 4.293529 0.000000 41 H 4.081671 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872167 10.704137 8.879263 43 H 3.184679 6.905691 8.509035 10.529501 9.356929 41 42 43 41 H 0.000000 42 H 6.531918 0.000000 43 H 6.980885 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183537 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431970278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000044 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1775 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2347 1525. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000725 0.000000032 -0.000000224 2 9 0.000000433 0.000001199 -0.000000139 3 9 0.000000949 -0.000000209 0.000000224 4 8 -0.000000445 -0.000000187 -0.000000127 5 1 -0.000000450 -0.000000117 -0.000000059 6 7 0.000000284 -0.000000309 0.000000148 7 7 -0.000000101 -0.000000434 0.000000008 8 7 0.000000124 -0.000000446 0.000000019 9 7 -0.000000135 -0.000000133 0.000000063 10 7 0.000000065 -0.000000038 -0.000000231 11 6 -0.000000128 -0.000000433 0.000000184 12 6 0.000000307 -0.000000510 0.000000278 13 6 0.000000089 -0.000000638 0.000000088 14 6 0.000000050 -0.000000250 -0.000000049 15 6 0.000000374 0.000000048 0.000000109 16 6 -0.000000106 0.000000560 -0.000000132 17 6 0.000000251 0.000000976 -0.000000119 18 6 0.000000867 0.000000642 0.000000087 19 6 0.000000782 0.000000284 0.000000165 20 6 0.000000447 0.000000224 0.000000196 21 6 0.000000059 -0.000000224 0.000000109 22 6 -0.000000252 0.000000004 0.000000021 23 6 -0.000000724 0.000000261 -0.000000233 24 6 -0.000000331 0.000000077 -0.000000152 25 6 -0.000000322 0.000000059 -0.000000107 26 6 -0.000000505 0.000000175 -0.000000317 27 6 -0.000000530 -0.000000122 -0.000000222 28 6 -0.000000115 -0.000000027 -0.000000193 29 6 0.000000234 0.000000149 -0.000000199 30 6 0.000000012 -0.000000164 -0.000000070 31 6 -0.000000278 0.000000356 0.000000619 32 1 -0.000000192 -0.000000191 -0.000000048 33 1 0.000000623 -0.000000692 0.000000327 34 1 -0.000000159 0.000000447 -0.000000150 35 1 0.000001002 0.000000918 0.000000036 36 1 0.000000291 -0.000000345 0.000000146 37 1 -0.000000948 0.000000275 -0.000000333 38 1 -0.000000812 0.000000250 -0.000000241 39 1 -0.000000696 0.000000231 -0.000000171 40 1 0.000000359 -0.000000073 0.000000165 41 1 0.000000205 -0.000000121 0.000000105 42 1 0.000000315 -0.000000671 0.000000257 43 1 -0.000000165 -0.000000832 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000084 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 53 DE= 3.14D-11 DEPred=-2.41D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00076 0.00225 0.00281 0.00803 0.01120 Eigenvalues --- 0.01331 0.01472 0.01586 0.01689 0.01807 Eigenvalues --- 0.01889 0.01910 0.02025 0.02088 0.02096 Eigenvalues --- 0.02121 0.02170 0.02180 0.02206 0.02211 Eigenvalues --- 0.02230 0.02232 0.02243 0.02256 0.02392 Eigenvalues --- 0.02467 0.02506 0.02546 0.02562 0.02622 Eigenvalues --- 0.02870 0.03767 0.04448 0.05252 0.05687 Eigenvalues --- 0.05874 0.05894 0.06521 0.06681 0.07488 Eigenvalues --- 0.08260 0.08451 0.09293 0.10464 0.12376 Eigenvalues --- 0.13173 0.14149 0.15813 0.15924 0.15997 Eigenvalues --- 0.16000 0.16003 0.16016 0.16020 0.16051 Eigenvalues --- 0.16512 0.17766 0.19212 0.19450 0.21097 Eigenvalues --- 0.22033 0.22581 0.22701 0.22930 0.23863 Eigenvalues --- 0.23904 0.24208 0.24349 0.24501 0.24995 Eigenvalues --- 0.25037 0.25528 0.25901 0.26902 0.28023 Eigenvalues --- 0.29249 0.30127 0.30934 0.31873 0.32838 Eigenvalues --- 0.33249 0.34208 0.34395 0.34973 0.35044 Eigenvalues --- 0.35265 0.35327 0.35361 0.35444 0.35449 Eigenvalues --- 0.35477 0.35619 0.35642 0.35773 0.35878 Eigenvalues --- 0.35976 0.36197 0.36634 0.40376 0.42331 Eigenvalues --- 0.42726 0.43144 0.44785 0.46071 0.46309 Eigenvalues --- 0.46914 0.47824 0.48704 0.48977 0.49528 Eigenvalues --- 0.51193 0.51381 0.51897 0.52733 0.53447 Eigenvalues --- 0.54553 0.56407 0.57322 0.58918 0.60765 Eigenvalues --- 0.64853 0.67977 1.32247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.30300720D-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: 0.14028 0.85972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 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3.06643 D55 -2.46765 -0.00000 -0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 -0.00000 -0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 -0.00000 -0.00000 1.25108 D58 -2.04748 -0.00000 -0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13712 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 -0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 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D91 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.588255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674405 5.298335 7.287576 2 9 0 -1.138050 7.910611 3.752468 3 9 0 3.818707 9.714058 3.890308 4 8 0 3.131779 5.688421 4.876421 5 1 0 3.392927 5.428572 3.966928 6 7 0 5.361997 7.361396 0.982704 7 7 0 4.546656 5.968683 2.548575 8 7 0 5.013006 7.103274 3.124368 9 7 0 2.002964 7.549958 8.467924 10 7 0 -0.396940 9.351699 15.462538 11 6 0 4.776052 6.175405 1.265686 12 6 0 5.488607 7.918865 2.171546 13 6 0 4.923094 7.276422 4.564231 14 6 0 3.513661 7.003136 5.051567 15 6 0 2.371913 8.053210 4.904683 16 6 0 1.031611 7.535128 4.535055 17 6 0 0.075984 8.370257 4.094179 18 6 0 0.272295 9.802981 4.216028 19 6 0 1.549449 10.217259 4.189912 20 6 0 2.586985 9.407351 4.364594 21 6 0 3.010211 7.632039 6.282842 22 6 0 2.259037 6.940579 7.350209 23 6 0 1.041808 5.497516 8.870138 24 6 0 1.310584 6.747815 9.347472 25 6 0 0.937082 7.290386 10.666671 26 6 0 0.276751 6.508450 11.620271 27 6 0 -0.068600 7.033691 12.852577 28 6 0 0.244924 8.362046 13.155128 29 6 0 0.905525 9.152214 12.211227 30 6 0 1.246177 8.617264 10.980699 31 6 0 -0.110367 8.910288 14.432079 32 1 0 4.511039 5.444700 0.515185 33 1 0 5.902945 8.892659 2.386244 34 1 0 0.828066 6.477944 4.636199 35 1 0 -0.575438 10.420244 4.506579 36 1 0 3.610385 8.438038 6.691619 37 1 0 0.516724 4.688298 9.354592 38 1 0 0.028970 5.475476 11.404461 39 1 0 -0.579868 6.420398 13.585489 40 1 0 1.148310 10.182094 12.446436 41 1 0 1.757837 9.222430 10.243081 42 1 0 5.251700 8.282817 4.804688 43 1 0 5.584092 6.553591 5.049821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170712 4.307266 0.981273 0.000000 6 N 7.589859 7.086878 4.046100 4.788919 4.064312 7 N 5.581874 6.126690 4.044501 2.738483 1.906445 8 N 5.633503 6.235527 2.971398 2.934368 2.477739 9 N 2.563391 5.677285 5.379109 4.199814 5.166356 10 N 9.356827 11.821662 12.321505 11.744672 12.724113 11 C 6.830272 6.646174 4.508571 3.997273 3.125300 12 C 6.898483 6.812633 2.994232 4.224437 3.717099 13 C 4.677971 6.148059 2.759695 2.414129 2.472393 14 C 3.359902 4.914223 2.964906 1.380213 1.915795 15 C 3.708643 3.696996 2.424991 2.484034 2.968261 16 C 3.604552 2.336849 3.596016 2.817368 3.214990 17 C 4.710567 1.342356 3.981876 4.140294 4.435292 18 C 5.629578 2.405208 3.562448 5.053946 5.379205 19 C 5.814374 3.568563 2.343610 4.846178 5.136113 20 C 5.124513 4.060889 1.355047 3.793311 4.079014 21 C 2.870547 4.867080 3.273024 2.402177 3.219503 22 C 1.744328 5.042311 4.700603 2.906752 3.875366 23 C 1.715912 6.063443 7.091480 4.511563 5.438196 24 C 2.544903 6.217071 6.698501 4.942607 5.918345 25 C 3.991264 7.245485 7.752228 6.396091 7.374556 26 C 4.710633 8.116036 9.087007 7.369067 8.333688 27 C 6.084304 9.204602 10.130044 8.698922 9.670229 28 C 6.771846 9.514537 10.021813 9.166198 10.145847 29 C 6.299674 8.790244 8.834024 8.411507 9.381958 30 C 4.983756 7.644032 7.621976 7.028217 7.998079 31 C 8.202167 10.775415 11.278857 10.592570 11.572156 32 H 7.343923 6.962251 5.486182 4.580627 3.628356 33 H 7.404240 7.239240 2.698324 4.914009 4.560553 34 H 3.022841 2.588267 4.469084 2.447069 2.850898 35 H 6.247374 2.680200 4.492994 6.022490 6.399682 36 H 3.736431 5.609316 3.085282 3.329325 4.065478 37 H 2.446410 6.671234 8.125253 5.281361 6.152030 38 H 4.437068 8.114482 9.422854 7.231049 8.163045 39 H 6.782660 9.960953 11.144155 9.495261 10.453876 40 H 7.123322 9.272118 8.975378 9.023989 9.976790 41 H 4.913297 7.227385 6.696761 6.570995 7.513785 42 H 5.279101 6.486495 2.222163 3.351135 3.507648 43 H 4.676416 6.979386 3.801264 2.606229 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633965 6.149265 0.000000 10 N 15.709622 14.235672 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206259 14.606270 13 C 3.609320 2.432027 1.453021 4.882704 12.303764 14 C 4.483340 2.898645 2.443800 3.775276 11.366479 15 C 4.980072 3.824395 3.323744 3.617468 10.991857 16 C 5.603715 4.330749 4.245944 4.051074 11.169179 17 C 6.216189 5.305031 5.188446 4.849308 11.420441 18 C 6.505443 5.979331 5.563675 5.113702 11.275438 19 C 5.742618 5.452306 4.777920 5.061774 11.472127 20 C 4.829472 4.354614 3.568264 4.541840 11.492226 21 C 5.804792 4.367169 3.777134 2.407460 9.941464 22 C 7.095813 5.406799 5.046637 1.298538 8.870038 23 C 9.184208 7.243487 7.166780 2.301763 7.770743 24 C 9.314492 7.569954 7.249918 1.377109 6.862206 25 C 10.647259 8.982171 8.575226 2.457228 5.387853 26 C 11.821382 10.040872 9.745065 3.741904 4.827104 27 C 13.057283 11.340515 10.975683 4.876791 3.506118 28 C 13.242116 11.693248 11.177444 5.071496 2.591436 29 C 12.212571 10.805533 10.180401 4.217098 3.508166 30 C 10.884718 9.434451 8.843252 2.833004 4.829710 31 C 14.602449 13.098037 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210375 33 H 2.146465 3.227306 2.130426 7.348437 14.522008 34 H 5.889401 4.294814 4.493372 4.148700 11.268039 35 H 7.551647 7.063003 6.644058 5.529824 11.009390 36 H 6.067867 4.913159 4.058844 2.554946 9.686198 37 H 10.035468 8.012590 8.053840 3.344276 7.738804 38 H 11.857946 9.953866 9.800524 4.101631 5.628009 39 H 13.965007 12.177798 11.881986 5.842636 3.485584 40 H 12.535097 11.281367 10.550638 4.846353 3.489158 41 H 10.109797 8.807372 8.109440 2.451211 5.648230 42 H 3.933032 3.307923 2.066827 4.950825 12.109475 43 H 4.152506 2.770311 2.082224 5.049817 12.329916 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610193 1.516141 0.000000 15 C 4.748508 4.147513 2.688463 1.558146 0.000000 16 C 5.153490 5.059470 3.900182 2.590438 1.483725 17 C 5.908331 5.761662 4.991183 3.821418 2.455346 18 C 6.492122 5.910982 5.304214 4.363910 2.818570 19 C 5.941267 4.987322 4.491116 3.864087 2.422902 20 C 4.984046 3.929943 3.168299 2.666628 1.473652 21 C 5.514692 4.809103 2.595999 1.471400 1.576114 22 C 6.628897 6.181077 3.869324 2.619494 2.689105 23 C 8.498929 8.396909 6.063804 4.791496 4.901590 24 C 8.812059 8.385771 6.017396 4.834619 4.750669 25 C 10.215644 9.658080 7.288913 6.184712 5.986748 26 C 11.294780 10.882606 8.483277 7.339630 7.202438 27 C 12.588222 12.072717 9.678461 8.584246 8.376428 28 C 12.910125 12.179150 9.842122 8.843018 8.525802 29 C 11.985292 11.104998 8.839457 7.917174 7.532841 30 C 10.620930 9.802405 7.515892 6.549924 6.205112 31 C 14.307710 13.514885 11.197307 10.235468 9.882691 32 H 1.080469 3.133793 4.463157 4.899209 5.536052 33 H 3.147857 1.079836 2.883740 4.047582 4.417623 34 H 5.199854 5.465474 4.172769 2.767811 2.221938 35 H 7.560455 6.962895 6.334098 5.356712 3.801080 36 H 5.993249 4.922227 2.756508 2.181300 2.207951 37 H 9.261952 9.314093 7.004430 5.732026 5.879290 38 H 11.216926 11.001114 8.601430 7.405139 7.374362 39 H 13.435901 13.013450 10.601814 9.482847 9.313189 40 H 12.418665 11.381290 9.209836 8.389562 7.931419 41 H 9.949251 8.987080 6.786393 5.912698 5.499333 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887882 3.187092 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686531 4.607344 3.886697 23 C 4.790084 5.656433 6.386698 6.666197 6.162329 24 C 4.884367 5.635037 6.061666 6.220492 5.790631 25 C 6.137226 6.716045 6.954557 7.133721 6.849810 26 C 7.198900 7.755559 8.104120 8.401503 8.147739 27 C 8.404943 8.860974 9.076076 9.369896 9.205013 28 C 8.695304 9.062528 9.054532 9.247631 9.157041 29 C 7.845666 8.196711 8.046595 8.117293 8.028827 30 C 6.539371 6.989601 6.936508 6.983319 6.796680 31 C 10.057150 10.353673 10.262116 10.457779 10.434416 32 H 5.712764 6.406075 7.117429 6.712076 5.850003 33 H 5.494558 6.094540 5.990076 4.894968 3.895428 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436071 7.254279 7.636088 7.173250 38 H 7.241284 7.862709 8.394050 8.766189 8.459481 39 H 9.260121 9.711697 9.997742 10.355047 10.196850 40 H 8.343261 8.613527 8.285575 8.266338 8.245374 41 H 5.996328 6.431472 6.234520 6.137912 5.939553 42 H 4.294286 5.224989 5.239455 4.222165 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348450 7.350288 9.046745 9.484215 10.919359 33 H 5.014035 6.459848 8.786269 8.610972 9.787366 34 H 2.967343 3.102830 4.351225 4.743600 6.085929 35 H 4.877097 5.313054 6.774169 6.362236 7.073221 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206893 7.345998 43 H 3.050944 4.061717 6.028471 6.063861 7.327112 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255536 13.655724 12.788385 11.412777 33 H 11.072749 12.192590 12.176354 11.025963 9.778854 34 H 7.005864 8.283823 8.744257 8.033602 6.708516 35 H 8.162902 9.021159 8.927853 7.947499 6.962991 36 H 6.255241 7.311944 7.287596 6.188084 4.900797 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622683 9.728023 9.736731 8.631449 7.368798 43 H 8.446344 9.647095 9.872853 8.940222 7.632272 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463372 4.162533 0.000000 34 H 10.136874 5.622690 6.053721 0.000000 35 H 10.050463 8.158401 6.985612 4.186687 0.000000 36 H 8.601264 6.922398 4.898853 3.975930 5.121001 37 H 6.633198 9.729430 9.759400 5.055986 7.586253 38 H 4.580810 11.775663 11.291986 6.888604 8.508631 39 H 2.671459 14.060661 13.174294 9.059546 9.920957 40 H 2.672927 13.270479 11.201637 8.650034 8.128306 41 H 4.597317 10.792744 8.889351 6.311402 6.307645 42 H 11.037760 5.196473 2.577770 4.780637 6.213936 43 H 11.225314 4.789990 3.559149 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249337 0.000000 39 H 8.315920 4.701401 2.453659 0.000000 40 H 6.497805 6.335629 4.948827 4.293529 0.000000 41 H 4.081677 4.784153 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872152 10.704123 8.879267 43 H 3.184676 6.905693 8.509005 10.529472 9.356929 41 42 43 41 H 0.000000 42 H 6.531927 0.000000 43 H 6.980894 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427688240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000050 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2395 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3307 2644. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000652 0.000000132 -0.000000180 2 9 0.000000240 0.000001161 -0.000000180 3 9 0.000000768 -0.000000221 0.000000263 4 8 -0.000000380 -0.000000081 -0.000000053 5 1 -0.000000425 -0.000000110 -0.000000121 6 7 0.000000342 -0.000000449 0.000000288 7 7 -0.000000294 -0.000000333 0.000000048 8 7 0.000000074 -0.000000499 0.000000047 9 7 -0.000000098 -0.000000076 -0.000000067 10 7 -0.000000029 0.000000072 -0.000000018 11 6 -0.000000014 -0.000000238 0.000000011 12 6 0.000000417 -0.000000596 0.000000143 13 6 0.000000035 -0.000000607 0.000000201 14 6 -0.000000136 -0.000000251 0.000000126 15 6 0.000000220 0.000000092 0.000000045 16 6 0.000000217 0.000000479 -0.000000059 17 6 0.000000419 0.000000744 -0.000000059 18 6 0.000000765 0.000000783 0.000000065 19 6 0.000000868 0.000000431 0.000000152 20 6 0.000000702 -0.000000000 0.000000162 21 6 0.000000066 -0.000000176 0.000000003 22 6 -0.000000170 -0.000000053 -0.000000053 23 6 -0.000000684 0.000000135 -0.000000205 24 6 -0.000000400 0.000000038 -0.000000117 25 6 -0.000000297 0.000000050 -0.000000095 26 6 -0.000000589 0.000000165 -0.000000182 27 6 -0.000000516 0.000000160 -0.000000189 28 6 -0.000000151 0.000000060 -0.000000076 29 6 0.000000133 -0.000000065 0.000000041 30 6 0.000000055 -0.000000040 0.000000024 31 6 -0.000000071 0.000000068 -0.000000005 32 1 -0.000000250 -0.000000177 -0.000000030 33 1 0.000000632 -0.000000739 0.000000316 34 1 -0.000000187 0.000000587 -0.000000168 35 1 0.000000931 0.000000953 0.000000054 36 1 0.000000220 -0.000000415 0.000000149 37 1 -0.000000965 0.000000283 -0.000000320 38 1 -0.000000874 0.000000261 -0.000000297 39 1 -0.000000747 0.000000266 -0.000000254 40 1 0.000000405 -0.000000134 0.000000146 41 1 0.000000272 -0.000000146 0.000000105 42 1 0.000000332 -0.000000702 0.000000228 43 1 -0.000000183 -0.000000808 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001161 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000029 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 54 DE= -3.46D-11 DEPred=-4.59D-11 R= 7.53D-01 Trust test= 7.53D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00268 0.00345 0.00790 0.01095 Eigenvalues --- 0.01341 0.01474 0.01582 0.01682 0.01807 Eigenvalues --- 0.01887 0.01916 0.02005 0.02086 0.02098 Eigenvalues --- 0.02120 0.02170 0.02179 0.02206 0.02212 Eigenvalues --- 0.02231 0.02234 0.02245 0.02251 0.02382 Eigenvalues --- 0.02437 0.02521 0.02547 0.02563 0.02619 Eigenvalues --- 0.02871 0.03775 0.04413 0.05279 0.05678 Eigenvalues --- 0.05871 0.05884 0.06541 0.06690 0.07489 Eigenvalues --- 0.08249 0.08491 0.09290 0.10558 0.12737 Eigenvalues --- 0.13212 0.14229 0.15801 0.15919 0.15996 Eigenvalues --- 0.15999 0.16002 0.16016 0.16022 0.16052 Eigenvalues --- 0.16516 0.17788 0.19275 0.19507 0.21105 Eigenvalues --- 0.22041 0.22580 0.22672 0.22935 0.23867 Eigenvalues --- 0.23945 0.24199 0.24363 0.24497 0.24994 Eigenvalues --- 0.25051 0.25589 0.25910 0.26918 0.28031 Eigenvalues --- 0.29215 0.30128 0.30834 0.31896 0.32859 Eigenvalues --- 0.33261 0.34214 0.34399 0.34976 0.35071 Eigenvalues --- 0.35317 0.35335 0.35363 0.35443 0.35450 Eigenvalues --- 0.35477 0.35621 0.35641 0.35765 0.35886 Eigenvalues --- 0.35975 0.36197 0.36612 0.40406 0.42337 Eigenvalues --- 0.42730 0.43196 0.44727 0.46059 0.46264 Eigenvalues --- 0.46909 0.47847 0.48745 0.49025 0.49636 Eigenvalues --- 0.51213 0.51505 0.51896 0.52740 0.53470 Eigenvalues --- 0.54544 0.56391 0.57264 0.58916 0.60706 Eigenvalues --- 0.64839 0.67913 1.32866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.54683200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81174 0.18826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 0.00000 1.79477 A5 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 -0.00000 0.00000 -0.00000 2.12555 A12 1.92750 0.00000 0.00000 -0.00000 0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 -0.00000 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-0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D105 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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 0.000009 0.000004 NO Predicted change in Energy=-5.322752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674419 5.298329 7.287582 2 9 0 -1.138052 7.910609 3.752480 3 9 0 3.818706 9.714055 3.890307 4 8 0 3.131781 5.688418 4.876421 5 1 0 3.392920 5.428574 3.966925 6 7 0 5.362002 7.361399 0.982701 7 7 0 4.546637 5.968693 2.548566 8 7 0 5.013003 7.103276 3.124364 9 7 0 2.002967 7.549956 8.467925 10 7 0 -0.396956 9.351706 15.462529 11 6 0 4.776039 6.175416 1.265679 12 6 0 5.488617 7.918862 2.171545 13 6 0 4.923095 7.276419 4.564228 14 6 0 3.513663 7.003134 5.051567 15 6 0 2.371915 8.053208 4.904686 16 6 0 1.031612 7.535126 4.535062 17 6 0 0.075984 8.370255 4.094187 18 6 0 0.272295 9.802979 4.216035 19 6 0 1.549449 10.217257 4.189917 20 6 0 2.586986 9.407348 4.364596 21 6 0 3.010216 7.632037 6.282844 22 6 0 2.259044 6.940576 7.350211 23 6 0 1.041821 5.497511 8.870143 24 6 0 1.310590 6.747813 9.347474 25 6 0 0.937084 7.290386 10.666671 26 6 0 0.276749 6.508452 11.620270 27 6 0 -0.068606 7.033694 12.852574 28 6 0 0.244917 8.362049 13.155124 29 6 0 0.905522 9.152216 12.211224 30 6 0 1.246178 8.617264 10.980699 31 6 0 -0.110379 8.910293 14.432073 32 1 0 4.511016 5.444718 0.515174 33 1 0 5.902969 8.892649 2.386247 34 1 0 0.828067 6.477943 4.636207 35 1 0 -0.575437 10.420242 4.506589 36 1 0 3.610391 8.438035 6.691619 37 1 0 0.516740 4.688292 9.354599 38 1 0 0.028969 5.475477 11.404460 39 1 0 -0.579877 6.420403 13.585485 40 1 0 1.148306 10.182096 12.446433 41 1 0 1.757841 9.222429 10.243081 42 1 0 5.251703 8.282814 4.804686 43 1 0 5.584093 6.553587 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170705 4.307262 0.981273 0.000000 6 N 7.589864 7.086889 4.046099 4.788925 4.064318 7 N 5.581872 6.126674 4.044488 2.738481 1.906445 8 N 5.633503 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677278 5.379109 4.199814 5.166356 10 N 9.356827 11.821643 12.321503 11.744673 12.724113 11 C 6.830274 6.646167 4.508561 3.997276 3.125303 12 C 6.898488 6.812647 2.994238 4.224442 3.717105 13 C 4.677969 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604557 2.336849 3.596016 2.817368 3.214984 17 C 4.710573 1.342356 3.981876 4.140293 4.435285 18 C 5.629584 2.405208 3.562448 5.053946 5.379198 19 C 5.814379 3.568563 2.343610 4.846178 5.136107 20 C 5.124516 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042310 4.700603 2.906752 3.875365 23 C 1.715912 6.063444 7.091481 4.511562 5.438196 24 C 2.544903 6.217065 6.698501 4.942608 5.918345 25 C 3.991264 7.245475 7.752227 6.396091 7.374556 26 C 4.710633 8.116023 9.087006 7.369068 8.333688 27 C 6.084304 9.204586 10.130043 8.698923 9.670230 28 C 6.771846 9.514521 10.021812 9.166199 10.145847 29 C 6.299674 8.790230 8.834024 8.411508 9.381958 30 C 4.983756 7.644021 7.621975 7.028217 7.998079 31 C 8.202167 10.775397 11.278856 10.592571 11.572157 32 H 7.343924 6.962236 5.486169 4.580629 3.628358 33 H 7.404246 7.239266 2.698343 4.914016 4.560560 34 H 3.022845 2.588267 4.469084 2.447070 2.850893 35 H 6.247381 2.680201 4.492994 6.022490 6.399675 36 H 3.736430 5.609316 3.085283 3.329325 4.065478 37 H 2.446410 6.671236 8.125254 5.281360 6.152029 38 H 4.437068 8.114469 9.422853 7.231050 8.163045 39 H 6.782660 9.960936 11.144153 9.495262 10.453877 40 H 7.123322 9.272104 8.975377 9.023990 9.976790 41 H 4.913297 7.227376 6.696761 6.570995 7.513784 42 H 5.279098 6.486496 2.222165 3.351135 3.507649 43 H 4.676412 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980078 3.824385 3.323742 3.617465 10.991852 16 C 5.603724 4.330736 4.245944 4.051069 11.169168 17 C 6.216198 5.305015 5.188444 4.849303 11.420426 18 C 6.505449 5.979314 5.563673 5.113697 11.275423 19 C 5.742622 5.452290 4.777917 5.061771 11.472117 20 C 4.829475 4.354600 3.568261 4.541838 11.492221 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870039 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040871 9.745067 3.741904 4.827104 27 C 13.057288 11.340515 10.975685 4.876791 3.506118 28 C 13.242119 11.693247 11.177446 5.071496 2.591436 29 C 12.212574 10.805531 10.180402 4.217098 3.508166 30 C 10.884721 9.434448 8.843253 2.833003 4.829710 31 C 14.602453 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889411 4.294804 4.493373 4.148694 11.268028 35 H 7.551654 7.062986 6.644055 5.529818 11.009371 36 H 6.067868 4.913156 4.058844 2.554947 9.686201 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857951 9.953866 9.800527 4.101631 5.628009 39 H 13.965011 12.177798 11.881989 5.842636 3.485584 40 H 12.535099 11.281365 10.550639 4.846353 3.489158 41 H 10.109799 8.807368 8.109440 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109480 43 H 4.152504 2.770317 2.082224 5.049821 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558146 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483725 17 C 5.908324 5.761676 4.991182 3.821418 2.455346 18 C 6.492112 5.910994 5.304213 4.363910 2.818570 19 C 5.941257 4.987333 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063803 4.791495 4.901590 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658085 7.288915 6.184712 5.986745 26 C 11.294781 10.882611 8.483280 7.339631 7.202435 27 C 12.588223 12.072723 9.678465 8.584247 8.376424 28 C 12.910125 12.179155 9.842125 8.843019 8.525798 29 C 11.985291 11.105003 8.839460 7.917174 7.532837 30 C 10.620930 9.802410 7.515895 6.549924 6.205109 31 C 14.307710 13.514890 11.197311 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199853 5.465486 4.172769 2.767811 2.221938 35 H 7.560446 6.962907 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004428 5.732026 5.879290 38 H 11.216929 11.001119 8.601433 7.405139 7.374359 39 H 13.435903 13.013455 10.601818 9.482848 9.313184 40 H 12.418663 11.381294 9.209840 8.389562 7.931415 41 H 9.949249 8.987083 6.786395 5.912698 5.499330 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607345 3.886697 23 C 4.790084 5.656434 6.386700 6.666199 6.162331 24 C 4.884363 5.635033 6.061663 6.220490 5.790630 25 C 6.137220 6.716037 6.954550 7.133717 6.849807 26 C 7.198893 7.755549 8.104111 8.401497 8.147736 27 C 8.404935 8.860962 9.076065 9.369889 9.205009 28 C 8.695295 9.062515 9.054520 9.247624 9.157037 29 C 7.845658 8.196700 8.046584 8.117286 8.028823 30 C 6.539365 6.989593 6.936500 6.983314 6.796677 31 C 10.057140 10.353659 10.262103 10.457770 10.434412 32 H 5.712754 6.406061 7.117413 6.712060 5.849990 33 H 5.494579 6.094565 5.990102 4.894992 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621165 6.436074 7.254282 7.636091 7.173252 38 H 7.241277 7.862700 8.394042 8.766184 8.459478 39 H 9.260111 9.711684 9.997730 10.355039 10.196846 40 H 8.343253 8.613516 8.285564 8.266330 8.245370 41 H 5.996322 6.431465 6.234514 6.137908 5.939551 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723129 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102829 4.351224 4.743595 6.085922 35 H 4.877097 5.313054 6.774172 6.362233 7.073212 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.346000 43 H 3.050944 4.061717 6.028470 6.063864 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412774 33 H 11.072756 12.192597 12.176362 11.025971 9.778862 34 H 7.005856 8.283814 8.744248 8.033594 6.708508 35 H 8.162891 9.021145 8.927838 7.947486 6.962981 36 H 6.255243 7.311946 7.287598 6.188086 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728026 9.736734 8.631451 7.368800 43 H 8.446350 9.647102 9.872861 8.940230 7.632278 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136863 5.622685 6.053740 0.000000 35 H 10.050446 8.158384 6.985638 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975929 5.121001 37 H 6.633198 9.729432 9.759406 5.055986 7.586257 38 H 4.580810 11.775664 11.291994 6.888596 8.508621 39 H 2.671459 14.060661 13.174302 9.059536 9.920942 40 H 2.672927 13.270475 11.201644 8.650025 8.128292 41 H 4.597318 10.792741 8.889358 6.311396 6.307637 42 H 11.037764 5.196472 2.577769 4.780638 6.213937 43 H 11.225323 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249336 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497807 6.335629 4.948827 4.293529 0.000000 41 H 4.081678 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872154 10.704126 8.879270 43 H 3.184678 6.905691 8.509011 10.529480 9.356937 41 42 43 41 H 0.000000 42 H 6.531928 0.000000 43 H 6.980899 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429105262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000015 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 762 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2174 362. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000694 0.000000067 -0.000000231 2 9 0.000000400 0.000001204 -0.000000142 3 9 0.000000865 -0.000000227 0.000000227 4 8 -0.000000433 -0.000000143 -0.000000061 5 1 -0.000000415 -0.000000106 -0.000000108 6 7 0.000000236 -0.000000394 0.000000130 7 7 -0.000000053 -0.000000380 -0.000000011 8 7 0.000000031 -0.000000499 0.000000183 9 7 -0.000000090 -0.000000083 0.000000051 10 7 -0.000000026 0.000000096 0.000000084 11 6 -0.000000068 -0.000000358 0.000000110 12 6 0.000000334 -0.000000555 0.000000217 13 6 0.000000095 -0.000000612 0.000000078 14 6 -0.000000036 -0.000000268 -0.000000028 15 6 0.000000341 0.000000064 0.000000081 16 6 0.000000014 0.000000524 -0.000000108 17 6 0.000000278 0.000000842 -0.000000110 18 6 0.000000845 0.000000735 0.000000061 19 6 0.000000814 0.000000275 0.000000188 20 6 0.000000568 0.000000196 0.000000183 21 6 0.000000033 -0.000000174 0.000000053 22 6 -0.000000236 -0.000000062 0.000000003 23 6 -0.000000727 0.000000183 -0.000000254 24 6 -0.000000349 0.000000065 -0.000000135 25 6 -0.000000314 0.000000049 -0.000000107 26 6 -0.000000599 0.000000182 -0.000000161 27 6 -0.000000486 0.000000284 -0.000000137 28 6 -0.000000165 0.000000084 -0.000000002 29 6 0.000000071 -0.000000120 0.000000124 30 6 0.000000033 -0.000000021 0.000000060 31 6 -0.000000007 -0.000000051 -0.000000313 32 1 -0.000000190 -0.000000176 -0.000000020 33 1 0.000000609 -0.000000661 0.000000323 34 1 -0.000000174 0.000000494 -0.000000157 35 1 0.000000962 0.000000924 0.000000045 36 1 0.000000271 -0.000000364 0.000000168 37 1 -0.000000965 0.000000286 -0.000000322 38 1 -0.000000856 0.000000250 -0.000000291 39 1 -0.000000702 0.000000264 -0.000000274 40 1 0.000000398 -0.000000164 0.000000124 41 1 0.000000254 -0.000000144 0.000000094 42 1 0.000000318 -0.000000689 0.000000247 43 1 -0.000000185 -0.000000818 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000047 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 55 DE= 8.64D-12 DEPred=-5.32D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00221 0.00331 0.00803 0.01096 Eigenvalues --- 0.01361 0.01471 0.01570 0.01683 0.01808 Eigenvalues --- 0.01892 0.01909 0.02017 0.02095 0.02100 Eigenvalues --- 0.02121 0.02170 0.02179 0.02207 0.02208 Eigenvalues --- 0.02214 0.02233 0.02242 0.02247 0.02393 Eigenvalues --- 0.02461 0.02515 0.02550 0.02565 0.02619 Eigenvalues --- 0.02884 0.03763 0.04378 0.05282 0.05685 Eigenvalues --- 0.05883 0.05895 0.06575 0.06672 0.07501 Eigenvalues --- 0.08259 0.08452 0.09291 0.10498 0.12337 Eigenvalues --- 0.13185 0.14062 0.15809 0.15899 0.15997 Eigenvalues --- 0.16000 0.16003 0.16016 0.16019 0.16052 Eigenvalues --- 0.16510 0.17777 0.19253 0.19418 0.21104 Eigenvalues --- 0.22025 0.22623 0.22695 0.22929 0.23868 Eigenvalues --- 0.23895 0.24202 0.24342 0.24487 0.24996 Eigenvalues --- 0.25038 0.25587 0.25909 0.26917 0.28032 Eigenvalues --- 0.29228 0.30128 0.30866 0.31897 0.32862 Eigenvalues --- 0.33249 0.34218 0.34397 0.34972 0.35024 Eigenvalues --- 0.35266 0.35330 0.35360 0.35442 0.35447 Eigenvalues --- 0.35476 0.35619 0.35643 0.35767 0.35878 Eigenvalues --- 0.35976 0.36196 0.36649 0.40547 0.42293 Eigenvalues --- 0.42723 0.43055 0.44603 0.46055 0.46246 Eigenvalues --- 0.46900 0.47824 0.48723 0.48978 0.49500 Eigenvalues --- 0.51204 0.51371 0.51900 0.52734 0.53461 Eigenvalues --- 0.54539 0.56412 0.57208 0.58934 0.60721 Eigenvalues --- 0.64849 0.67925 1.32423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.07242013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.03089172D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A26 2.03767 0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 -0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A30 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A31 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A36 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A37 2.01703 0.00000 0.00000 -0.00000 -0.00000 2.01703 A38 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06810 A39 2.17864 -0.00000 0.00000 0.00000 0.00000 2.17864 A40 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 -0.00000 0.00000 0.00000 0.00000 2.05887 A42 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A43 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 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0.00000 2.10002 A63 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D4 3.13526 0.00000 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-0.00000 -0.00000 -2.56730 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 0.00000 0.00000 -2.35269 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08181 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06643 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46766 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25107 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12201 -0.00000 0.00000 -0.00002 -0.00002 -0.12203 D76 2.99480 -0.00000 0.00000 -0.00001 -0.00001 2.99479 D77 1.21134 -0.00000 0.00000 -0.00001 -0.00001 1.21133 D78 -1.95503 -0.00000 0.00000 -0.00001 -0.00001 -1.95504 D79 -2.71492 -0.00000 0.00000 -0.00001 -0.00001 -2.71494 D80 0.40189 -0.00000 0.00000 -0.00001 -0.00001 0.40188 D81 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D83 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D84 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D85 -3.10030 0.00000 0.00000 -0.00001 -0.00001 -3.10031 D86 0.04142 0.00000 0.00000 -0.00001 -0.00001 0.04141 D87 0.04322 0.00000 0.00000 -0.00001 -0.00001 0.04321 D88 -3.09824 -0.00000 0.00000 -0.00001 -0.00001 -3.09825 D89 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D90 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D91 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000026 0.000004 NO Predicted change in Energy=-1.815804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674389 5.298342 7.287570 2 9 0 -1.138050 7.910600 3.752446 3 9 0 3.818700 9.714065 3.890310 4 8 0 3.131780 5.688425 4.876421 5 1 0 3.392942 5.428571 3.966934 6 7 0 5.361992 7.361394 0.982709 7 7 0 4.546688 5.968669 2.548589 8 7 0 5.013012 7.103275 3.124375 9 7 0 2.002958 7.549960 8.467923 10 7 0 -0.396910 9.351688 15.462552 11 6 0 4.776077 6.175390 1.265699 12 6 0 5.488590 7.918873 2.171547 13 6 0 4.923093 7.276430 4.564237 14 6 0 3.513658 7.003141 5.051567 15 6 0 2.371907 8.053212 4.904679 16 6 0 1.031609 7.535126 4.535045 17 6 0 0.075981 8.370251 4.094163 18 6 0 0.272286 9.802976 4.216012 19 6 0 1.549439 10.217258 4.189903 20 6 0 2.586978 9.407354 4.364590 21 6 0 3.010202 7.632044 6.282840 22 6 0 2.259027 6.940584 7.350206 23 6 0 1.041793 5.497522 8.870132 24 6 0 1.310575 6.747819 9.347470 25 6 0 0.937080 7.290387 10.666671 26 6 0 0.276733 6.508457 11.620265 27 6 0 -0.068609 7.033694 12.852574 28 6 0 0.244938 8.362042 13.155135 29 6 0 0.905553 9.152205 12.211240 30 6 0 1.246196 8.617257 10.980709 31 6 0 -0.110345 8.910280 14.432090 32 1 0 4.511082 5.444674 0.515202 33 1 0 5.902904 8.892678 2.386238 34 1 0 0.828067 6.477942 4.636189 35 1 0 -0.575450 10.420236 4.506560 36 1 0 3.610374 8.438045 6.691618 37 1 0 0.516708 4.688305 9.354585 38 1 0 0.028934 5.475488 11.404447 39 1 0 -0.579889 6.420406 13.585481 40 1 0 1.148356 10.182079 12.446457 41 1 0 1.757868 9.222420 10.243095 42 1 0 5.251693 8.282828 4.804690 43 1 0 5.584091 6.553604 5.049832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218314 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844256 4.942958 4.201197 0.000000 5 H 3.741257 5.170722 4.307273 0.981273 0.000000 6 N 7.589853 7.086862 4.046104 4.788911 4.064303 7 N 5.581879 6.126713 4.044524 2.738486 1.906446 8 N 5.633505 6.235528 2.971407 2.934366 2.477734 9 N 2.563391 5.677298 5.379108 4.199814 5.166357 10 N 9.356827 11.821700 12.321504 11.744671 12.724113 11 C 6.830271 6.646184 4.508589 3.997269 3.125295 12 C 6.898478 6.812610 2.994227 4.224428 3.717090 13 C 4.677975 6.148059 2.759696 2.414129 2.472390 14 C 3.359904 4.914223 2.964907 1.380213 1.915796 15 C 3.708640 3.696996 2.424992 2.484034 2.968269 16 C 3.604547 2.336849 3.596017 2.817368 3.214999 17 C 4.710560 1.342356 3.981877 4.140293 4.435302 18 C 5.629572 2.405208 3.562449 5.053946 5.379215 19 C 5.814369 3.568562 2.343610 4.846178 5.136122 20 C 5.124510 4.060889 1.355048 3.793312 4.079022 21 C 2.870548 4.867082 3.273023 2.402177 3.219504 22 C 1.744328 5.042315 4.700602 2.906753 3.875368 23 C 1.715912 6.063445 7.091479 4.511565 5.438199 24 C 2.544903 6.217082 6.698500 4.942608 5.918347 25 C 3.991265 7.245504 7.752227 6.396092 7.374557 26 C 4.710633 8.116045 9.087005 7.369069 8.333690 27 C 6.084305 9.204618 10.130042 8.698923 9.670231 28 C 6.771846 9.514568 10.021812 9.166198 10.145847 29 C 6.299674 8.790284 8.834024 8.411506 9.381958 30 C 4.983756 7.644068 7.621976 7.028216 7.998080 31 C 8.202166 10.775450 11.278856 10.592570 11.572157 32 H 7.343923 6.962272 5.486205 4.580625 3.628354 33 H 7.404231 7.239201 2.698298 4.913998 4.560542 34 H 3.022836 2.588267 4.469085 2.447069 2.850907 35 H 6.247366 2.680201 4.492994 6.022490 6.399691 36 H 3.736432 5.609319 3.085280 3.329325 4.065478 37 H 2.446410 6.671235 8.125252 5.281363 6.152032 38 H 4.437069 8.114477 9.422851 7.231052 8.163048 39 H 6.782660 9.960964 11.144152 9.495262 10.453878 40 H 7.123322 9.272168 8.975379 9.023987 9.976789 41 H 4.913297 7.227430 6.696762 6.570993 7.513785 42 H 5.279105 6.486493 2.222161 3.351135 3.507645 43 H 4.676422 6.979386 3.801264 2.606231 2.690632 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206527 6.633970 6.149265 0.000000 10 N 15.709617 14.235674 13.658448 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206252 14.606261 13 C 3.609320 2.432027 1.453021 4.882701 12.303755 14 C 4.483335 2.898652 2.443800 3.775276 11.366477 15 C 4.980067 3.824415 3.323747 3.617471 10.991864 16 C 5.603703 4.330771 4.245946 4.051082 11.169197 17 C 6.216176 5.305055 5.188448 4.849319 11.420469 18 C 6.505434 5.979357 5.563680 5.113711 11.275466 19 C 5.742614 5.452331 4.777926 5.061780 11.472144 20 C 4.829470 4.354638 3.568270 4.541842 11.492234 21 C 5.804787 4.367177 3.777135 2.407460 9.941463 22 C 7.095808 5.406805 5.046637 1.298538 8.870038 23 C 9.184202 7.243492 7.166781 2.301763 7.770744 24 C 9.314487 7.569959 7.249917 1.377109 6.862206 25 C 10.647254 8.982175 8.575224 2.457228 5.387853 26 C 11.821377 10.040876 9.745065 3.741904 4.827103 27 C 13.057278 11.340518 10.975681 4.876791 3.506117 28 C 13.242110 11.693250 11.177440 5.071496 2.591436 29 C 12.212566 10.805535 10.180395 4.217098 3.508166 30 C 10.884713 9.434453 8.843247 2.833003 4.829710 31 C 14.602444 13.098039 12.545057 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600505 16.210380 33 H 2.146465 3.227306 2.130426 7.348425 14.521994 34 H 5.889387 4.294831 4.493372 4.148708 11.268057 35 H 7.551639 7.063029 6.644062 5.529834 11.009425 36 H 6.067865 4.913165 4.058845 2.554944 9.686193 37 H 10.035462 8.012594 8.053841 3.344276 7.738805 38 H 11.857941 9.953871 9.800526 4.101631 5.628009 39 H 13.965002 12.177801 11.881986 5.842636 3.485584 40 H 12.535092 11.281369 10.550631 4.846352 3.489157 41 H 10.109792 8.807374 8.109434 2.451209 5.648230 42 H 3.933033 3.307923 2.066827 4.950823 12.109467 43 H 4.152510 2.770302 2.082223 5.049811 12.329898 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075742 3.610185 1.516141 0.000000 15 C 4.748518 4.147501 2.688464 1.558146 0.000000 16 C 5.153499 5.059453 3.900182 2.590438 1.483726 17 C 5.908343 5.761642 4.991183 3.821418 2.455347 18 C 6.492138 5.910964 5.304215 4.363910 2.818571 19 C 5.941284 4.987308 4.491118 3.864087 2.422902 20 C 4.984062 3.929932 3.168301 2.666629 1.473652 21 C 5.514695 4.809096 2.595999 1.471401 1.576113 22 C 6.628898 6.181071 3.869324 2.619495 2.689106 23 C 8.498928 8.396903 6.063805 4.791497 4.901589 24 C 8.812060 8.385764 6.017394 4.834619 4.750670 25 C 10.215645 9.658073 7.288909 6.184712 5.986751 26 C 11.294780 10.882601 8.483276 7.339631 7.202439 27 C 12.588223 12.072711 9.678458 8.584246 8.376430 28 C 12.910126 12.179141 9.842115 8.843017 8.525808 29 C 11.985293 11.104989 8.839447 7.917171 7.532850 30 C 10.620932 9.802396 7.515883 6.549922 6.205120 31 C 14.307711 13.514876 11.197298 10.235467 9.882697 32 H 1.080469 3.133793 4.463156 4.899213 5.536068 33 H 3.147857 1.079836 2.883741 4.047570 4.417599 34 H 5.199858 5.465457 4.172769 2.767811 2.221938 35 H 7.560472 6.962878 6.334099 5.356713 3.801081 36 H 5.993252 4.922223 2.756507 2.181300 2.207951 37 H 9.261950 9.314087 7.004431 5.732028 5.879289 38 H 11.216927 11.001110 8.601434 7.405141 7.374359 39 H 13.435901 13.013444 10.601813 9.482847 9.313189 40 H 12.418666 11.381279 9.209823 8.389559 7.931430 41 H 9.949252 8.987069 6.786381 5.912695 5.499344 42 H 4.146320 2.668713 1.085649 2.172398 2.890655 43 H 3.887878 3.187100 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734289 4.059668 3.632843 2.647740 22 C 3.128125 4.172704 4.686534 4.607345 3.886696 23 C 4.790085 5.656434 6.386697 6.666195 6.162328 24 C 4.884373 5.635046 6.061673 6.220495 5.790632 25 C 6.137236 6.716060 6.954570 7.133729 6.849813 26 C 7.198904 7.755565 8.104124 8.401504 8.147739 27 C 8.404951 8.860986 9.076086 9.369901 9.205014 28 C 8.695320 9.062551 9.054554 9.247645 9.157047 29 C 7.845687 8.196743 8.046627 8.117314 8.028836 30 C 6.539391 6.989631 6.936537 6.983338 6.796689 31 C 10.057166 10.353699 10.262142 10.457795 10.434423 32 H 5.712781 6.406097 7.117456 6.712102 5.850025 33 H 5.494527 6.094503 5.990039 4.894934 3.895399 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386719 4.374299 3.697517 2.720654 37 H 5.621163 6.436071 7.254277 7.636086 7.173248 38 H 7.241281 7.862704 8.394043 8.766183 8.459476 39 H 9.260125 9.711704 9.997746 10.355048 10.196849 40 H 8.343286 8.613567 8.285616 8.266365 8.245387 41 H 5.996353 6.431509 6.234559 6.137938 5.939566 42 H 4.294284 5.224987 5.239455 4.222165 2.925570 43 H 4.685455 5.878162 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348455 7.350291 9.046746 9.484218 10.919362 33 H 5.014023 6.459836 8.786260 8.610961 9.787355 34 H 2.967344 3.102833 4.351227 4.743608 6.085940 35 H 4.877098 5.313056 6.774168 6.362244 7.073236 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737259 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151786 6.481435 6.206892 7.345996 43 H 3.050942 4.061715 6.028472 6.063856 7.327104 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255539 13.655729 12.788391 11.412782 33 H 11.072739 12.192579 12.176341 11.025948 9.778840 34 H 7.005870 8.283832 8.744273 8.033623 6.708535 35 H 8.162906 9.021170 8.927881 7.947539 6.963026 36 H 6.255240 7.311942 7.287591 6.188078 4.900791 37 H 2.916135 4.251985 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728021 9.736724 8.631439 7.368789 43 H 8.446341 9.647088 9.872839 8.940202 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068105 0.000000 33 H 13.463358 4.162533 0.000000 34 H 10.136891 5.622702 6.053693 0.000000 35 H 10.050495 8.158428 6.985575 4.186687 0.000000 36 H 8.601259 6.922403 4.898845 3.975931 5.121004 37 H 6.633199 9.729430 9.759391 5.055987 7.586250 38 H 4.580809 11.775664 11.291979 6.888602 8.508623 39 H 2.671459 14.060663 13.174285 9.059552 9.920961 40 H 2.672927 13.270486 11.201620 8.650058 8.128358 41 H 4.597317 10.792750 8.889334 6.311426 6.307692 42 H 11.037752 5.196473 2.577771 4.780636 6.213935 43 H 11.225297 4.789984 3.559163 4.774578 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249337 0.000000 39 H 8.315920 4.701402 2.453659 0.000000 40 H 6.497797 6.335630 4.948827 4.293529 0.000000 41 H 4.081668 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486136 8.872157 10.704124 8.879253 43 H 3.184673 6.905695 8.509010 10.529468 9.356904 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980870 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183521 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2422963159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000023 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2687 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2542 1354. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000624 0.000000164 -0.000000178 2 9 0.000000251 0.000001161 -0.000000182 3 9 0.000000721 -0.000000235 0.000000278 4 8 -0.000000330 -0.000000154 -0.000000168 5 1 -0.000000484 -0.000000110 -0.000000017 6 7 0.000000384 -0.000000454 0.000000244 7 7 -0.000000357 -0.000000236 0.000000006 8 7 -0.000000005 -0.000000444 0.000000135 9 7 -0.000000041 -0.000000086 -0.000000094 10 7 -0.000000023 0.000000068 -0.000000058 11 6 -0.000000052 -0.000000315 -0.000000041 12 6 0.000000527 -0.000000656 0.000000191 13 6 0.000000127 -0.000000558 0.000000212 14 6 -0.000000220 -0.000000267 0.000000223 15 6 0.000000292 0.000000189 -0.000000152 16 6 0.000000249 0.000000474 -0.000000046 17 6 0.000000346 0.000000710 -0.000000011 18 6 0.000000741 0.000000689 0.000000037 19 6 0.000001084 0.000000535 0.000000164 20 6 0.000000608 -0.000000091 0.000000162 21 6 0.000000043 -0.000000181 0.000000129 22 6 -0.000000149 -0.000000041 -0.000000105 23 6 -0.000000666 0.000000132 -0.000000194 24 6 -0.000000452 0.000000020 -0.000000098 25 6 -0.000000287 0.000000044 -0.000000088 26 6 -0.000000569 0.000000151 -0.000000206 27 6 -0.000000523 0.000000138 -0.000000170 28 6 -0.000000168 0.000000065 -0.000000035 29 6 0.000000146 -0.000000021 0.000000021 30 6 0.000000057 -0.000000051 0.000000001 31 6 -0.000000094 0.000000070 0.000000051 32 1 -0.000000268 -0.000000161 -0.000000044 33 1 0.000000611 -0.000000750 0.000000323 34 1 -0.000000178 0.000000595 -0.000000186 35 1 0.000000888 0.000000980 0.000000066 36 1 0.000000197 -0.000000398 0.000000149 37 1 -0.000000970 0.000000277 -0.000000313 38 1 -0.000000858 0.000000250 -0.000000297 39 1 -0.000000736 0.000000257 -0.000000252 40 1 0.000000387 -0.000000125 0.000000134 41 1 0.000000258 -0.000000140 0.000000095 42 1 0.000000318 -0.000000691 0.000000231 43 1 -0.000000179 -0.000000803 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001161 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000054 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 56 DE= 1.46D-11 DEPred=-1.82D-11 R=-8.01D-01 Trust test=-8.01D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00250 0.00312 0.00803 0.01096 Eigenvalues --- 0.01332 0.01473 0.01565 0.01678 0.01808 Eigenvalues --- 0.01890 0.01910 0.02008 0.02090 0.02096 Eigenvalues --- 0.02121 0.02170 0.02179 0.02204 0.02207 Eigenvalues --- 0.02215 0.02233 0.02243 0.02246 0.02386 Eigenvalues --- 0.02449 0.02517 0.02546 0.02562 0.02618 Eigenvalues --- 0.02875 0.03754 0.04377 0.05272 0.05679 Eigenvalues --- 0.05875 0.05889 0.06507 0.06677 0.07491 Eigenvalues --- 0.08262 0.08481 0.09293 0.10522 0.12447 Eigenvalues --- 0.13167 0.14212 0.15800 0.15890 0.15997 Eigenvalues --- 0.16000 0.16003 0.16016 0.16019 0.16052 Eigenvalues --- 0.16523 0.17750 0.19225 0.19438 0.21105 Eigenvalues --- 0.22028 0.22566 0.22681 0.22928 0.23868 Eigenvalues --- 0.23924 0.24198 0.24347 0.24488 0.24995 Eigenvalues --- 0.25052 0.25618 0.25913 0.26917 0.28049 Eigenvalues --- 0.29238 0.30115 0.30823 0.31887 0.32859 Eigenvalues --- 0.33241 0.34218 0.34401 0.34975 0.35034 Eigenvalues --- 0.35278 0.35331 0.35362 0.35444 0.35449 Eigenvalues --- 0.35476 0.35620 0.35642 0.35761 0.35882 Eigenvalues --- 0.35977 0.36189 0.36615 0.40502 0.42274 Eigenvalues --- 0.42730 0.43247 0.44432 0.46065 0.46248 Eigenvalues --- 0.46909 0.47855 0.48763 0.48994 0.49569 Eigenvalues --- 0.51211 0.51420 0.51926 0.52763 0.53424 Eigenvalues --- 0.54528 0.56450 0.57089 0.58934 0.60568 Eigenvalues --- 0.64845 0.68001 1.32215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.21395327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.64820075D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14497 -0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 -0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 0.00000 0.00000 -0.00000 -0.00000 2.14943 A28 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A31 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A33 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 -0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A41 2.05887 -0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A43 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A44 2.18784 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2.45172 D42 -0.06774 -0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35269 0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08181 -0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06643 -0.00000 0.00000 0.00000 0.00000 3.06643 D55 -2.46766 0.00000 0.00000 0.00000 0.00000 -2.46766 D56 0.51696 0.00000 0.00000 0.00000 0.00000 0.51696 D57 1.25107 0.00000 0.00000 -0.00000 -0.00000 1.25107 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19822 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32003 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03764 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12203 0.00000 0.00000 0.00002 0.00002 -0.12201 D76 2.99479 0.00000 0.00000 0.00002 0.00002 2.99480 D77 1.21133 0.00000 0.00000 0.00002 0.00002 1.21134 D78 -1.95504 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.790188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674418 5.298329 7.287582 2 9 0 -1.138050 7.910617 3.752480 3 9 0 3.818712 9.714053 3.890309 4 8 0 3.131777 5.688418 4.876420 5 1 0 3.392914 5.428575 3.966922 6 7 0 5.362004 7.361398 0.982702 7 7 0 4.546628 5.968695 2.548563 8 7 0 5.013001 7.103273 3.124363 9 7 0 2.002968 7.549955 8.467925 10 7 0 -0.396961 9.351707 15.462528 11 6 0 4.776033 6.175418 1.265676 12 6 0 5.488622 7.918858 2.171546 13 6 0 4.923095 7.276415 4.564227 14 6 0 3.513662 7.003132 5.051567 15 6 0 2.371916 8.053209 4.904687 16 6 0 1.031613 7.535130 4.535063 17 6 0 0.075987 8.370260 4.094187 18 6 0 0.272301 9.802984 4.216035 19 6 0 1.549456 10.217260 4.189917 20 6 0 2.586991 9.407349 4.364597 21 6 0 3.010217 7.632035 6.282845 22 6 0 2.259044 6.940575 7.350212 23 6 0 1.041819 5.497511 8.870143 24 6 0 1.310590 6.747812 9.347475 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276765 6.508446 11.620277 27 6 0 -0.068591 7.033688 12.852581 28 6 0 0.244915 8.362049 13.155123 29 6 0 0.905504 9.152221 12.211217 30 6 0 1.246161 8.617269 10.980692 31 6 0 -0.110383 8.910294 14.432072 32 1 0 4.511006 5.444724 0.515169 33 1 0 5.902980 8.892642 2.386250 34 1 0 0.828065 6.477947 4.636209 35 1 0 -0.575430 10.420249 4.506588 36 1 0 3.610395 8.438032 6.691621 37 1 0 0.516736 4.688293 9.354598 38 1 0 0.028999 5.475466 11.404473 39 1 0 -0.579850 6.420393 13.585497 40 1 0 1.148275 10.182106 12.446420 41 1 0 1.757812 9.222438 10.243069 42 1 0 5.251705 8.282808 4.804687 43 1 0 5.584092 6.553580 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218330 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844252 4.942958 4.201194 0.000000 5 H 3.741253 5.170701 4.307261 0.981273 0.000000 6 N 7.589866 7.086890 4.046099 4.788927 4.064320 7 N 5.581871 6.126666 4.044484 2.738481 1.906445 8 N 5.633503 6.235524 2.971392 2.934369 2.477742 9 N 2.563391 5.677279 5.379109 4.199814 5.166356 10 N 9.356827 11.821640 12.321503 11.744674 12.724113 11 C 6.830275 6.646163 4.508559 3.997277 3.125304 12 C 6.898489 6.812650 2.994240 4.224444 3.717107 13 C 4.677968 6.148058 2.759694 2.414129 2.472395 14 C 3.359901 4.914222 2.964906 1.380213 1.915794 15 C 3.708646 3.696995 2.424991 2.484034 2.968256 16 C 3.604558 2.336849 3.596016 2.817368 3.214981 17 C 4.710574 1.342356 3.981876 4.140293 4.435281 18 C 5.629587 2.405208 3.562448 5.053946 5.379195 19 C 5.814381 3.568563 2.343610 4.846178 5.136105 20 C 5.124517 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273024 2.402177 3.219501 22 C 1.744328 5.042311 4.700603 2.906752 3.875365 23 C 1.715912 6.063446 7.091481 4.511562 5.438196 24 C 2.544903 6.217066 6.698501 4.942608 5.918345 25 C 3.991264 7.245475 7.752227 6.396092 7.374556 26 C 4.710633 8.116034 9.087008 7.369067 8.333687 27 C 6.084304 9.204595 10.130044 8.698922 9.670229 28 C 6.771846 9.514520 10.021812 9.166199 10.145847 29 C 6.299674 8.790218 8.834022 8.411509 9.381959 30 C 4.983756 7.644008 7.621973 7.028218 7.998080 31 C 8.202166 10.775395 11.278855 10.592571 11.572157 32 H 7.343925 6.962230 5.486166 4.580629 3.628359 33 H 7.404248 7.239272 2.698349 4.914018 4.560562 34 H 3.022845 2.588267 4.469085 2.447069 2.850891 35 H 6.247384 2.680200 4.492994 6.022490 6.399672 36 H 3.736430 5.609317 3.085283 3.329325 4.065478 37 H 2.446411 6.671237 8.125254 5.281360 6.152029 38 H 4.437068 8.114491 9.422855 7.231048 8.163044 39 H 6.782660 9.960952 11.144155 9.495261 10.453876 40 H 7.123322 9.272084 8.975374 9.023991 9.976791 41 H 4.913297 7.227354 6.696757 6.570997 7.513786 42 H 5.279097 6.486496 2.222165 3.351135 3.507649 43 H 4.676411 6.979384 3.801263 2.606226 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633961 6.149267 0.000000 10 N 15.709627 14.235671 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206265 14.606277 13 C 3.609320 2.432028 1.453021 4.882706 12.303771 14 C 4.483346 2.898640 2.443801 3.775277 11.366480 15 C 4.980080 3.824382 3.323742 3.617465 10.991850 16 C 5.603726 4.330732 4.245942 4.051068 11.169165 17 C 6.216199 5.305008 5.188442 4.849303 11.420424 18 C 6.505449 5.979307 5.563670 5.113699 11.275423 19 C 5.742622 5.452283 4.777915 5.061772 11.472117 20 C 4.829475 4.354595 3.568259 4.541838 11.492220 21 C 5.804796 4.367164 3.777133 2.407460 9.941465 22 C 7.095819 5.406795 5.046638 1.298538 8.870039 23 C 9.184215 7.243485 7.166781 2.301763 7.770743 24 C 9.314498 7.569952 7.249919 1.377109 6.862206 25 C 10.647264 8.982169 8.575227 2.457228 5.387853 26 C 11.821387 10.040870 9.745066 3.741903 4.827104 27 C 13.057289 11.340514 10.975684 4.876791 3.506118 28 C 13.242121 11.693246 11.177447 5.071496 2.591436 29 C 12.212576 10.805532 10.180405 4.217099 3.508166 30 C 10.884723 9.434449 8.843255 2.833004 4.829710 31 C 14.602454 13.098036 12.545065 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348447 14.522019 34 H 5.889415 4.294802 4.493373 4.148692 11.268024 35 H 7.551654 7.062980 6.644053 5.529821 11.009371 36 H 6.067869 4.913155 4.058844 2.554948 9.686202 37 H 10.035475 8.012589 8.053841 3.344276 7.738803 38 H 11.857951 9.953864 9.800523 4.101630 5.628009 39 H 13.965012 12.177796 11.881987 5.842636 3.485584 40 H 12.535101 11.281366 10.550643 4.846354 3.489158 41 H 10.109801 8.807370 8.109445 2.451211 5.648230 42 H 3.933031 3.307922 2.066826 4.950826 12.109481 43 H 4.152503 2.770319 2.082225 5.049823 12.329929 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610200 1.516141 0.000000 15 C 4.748503 4.147525 2.688463 1.558146 0.000000 16 C 5.153484 5.059485 3.900182 2.590438 1.483725 17 C 5.908320 5.761678 4.991182 3.821417 2.455346 18 C 6.492107 5.910996 5.304213 4.363910 2.818570 19 C 5.941252 4.987334 4.491116 3.864087 2.422902 20 C 4.984034 3.929954 3.168298 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471400 1.576113 22 C 6.628897 6.181084 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063803 4.791495 4.901590 24 C 8.812060 8.385777 6.017397 4.834619 4.750667 25 C 10.215645 9.658086 7.288916 6.184712 5.986744 26 C 11.294782 10.882612 8.483277 7.339630 7.202437 27 C 12.588224 12.072723 9.678463 8.584246 8.376426 28 C 12.910126 12.179156 9.842127 8.843019 8.525797 29 C 11.985292 11.105006 8.839465 7.917175 7.532833 30 C 10.620931 9.802413 7.515899 6.549925 6.205104 31 C 14.307711 13.514891 11.197313 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536043 33 H 3.147857 1.079836 2.883739 4.047592 4.417645 34 H 5.199853 5.465490 4.172769 2.767811 2.221938 35 H 7.560440 6.962909 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314099 7.004428 5.732026 5.879290 38 H 11.216928 11.001118 8.601427 7.405137 7.374364 39 H 13.435903 13.013455 10.601814 9.482846 9.313187 40 H 12.418664 11.381298 9.209846 8.389564 7.931408 41 H 9.949250 8.987088 6.786403 5.912700 5.499322 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887885 3.187085 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128122 4.172701 4.686533 4.607346 3.886697 23 C 4.790085 5.656436 6.386703 6.666201 6.162331 24 C 4.884363 5.635034 6.061666 6.220492 5.790631 25 C 6.137219 6.716038 6.954552 7.133718 6.849808 26 C 7.198898 7.755559 8.104122 8.401505 8.147740 27 C 8.404939 8.860970 9.076074 9.369895 9.205012 28 C 8.695293 9.062514 9.054520 9.247624 9.157037 29 C 7.845650 8.196691 8.046575 8.117280 8.028819 30 C 6.539357 6.989583 6.936491 6.983307 6.796673 31 C 10.057137 10.353657 10.262102 10.457770 10.434411 32 H 5.712751 6.406055 7.117406 6.712053 5.849985 33 H 5.494584 6.094571 5.990107 4.894998 3.895455 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697518 2.720656 37 H 5.621165 6.436075 7.254284 7.636092 7.173252 38 H 7.241288 7.862717 8.394060 8.766197 8.459485 39 H 9.260119 9.711697 9.997744 10.355049 10.196851 40 H 8.343241 8.613500 8.285548 8.266319 8.245363 41 H 5.996308 6.431446 6.234494 6.137893 5.939542 42 H 4.294287 5.224990 5.239457 4.222168 2.925573 43 H 4.685453 5.878160 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953611 3.761157 2.419309 30 C 5.113937 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014046 6.459857 8.786277 8.610981 9.787376 34 H 2.967342 3.102827 4.351223 4.743594 6.085920 35 H 4.877099 5.313056 6.774176 6.362236 7.073215 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402081 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481431 6.206893 7.346000 43 H 3.050945 4.061718 6.028470 6.063864 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072757 12.192598 12.176365 11.025975 9.778866 34 H 7.005860 8.283816 8.744244 8.033585 6.708499 35 H 8.162905 9.021157 8.927839 7.947476 6.962970 36 H 6.255241 7.311945 7.287599 6.188089 4.900802 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622683 9.728024 9.736735 8.631456 7.368805 43 H 8.446346 9.647100 9.872864 8.940238 7.632286 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136860 5.622684 6.053746 0.000000 35 H 10.050446 8.158377 6.985644 4.186687 0.000000 36 H 8.601267 6.922395 4.898861 3.975929 5.121004 37 H 6.633197 9.729433 9.759408 5.055984 7.586260 38 H 4.580810 11.775665 11.291993 6.888605 8.508645 39 H 2.671459 14.060661 13.174302 9.059541 9.920960 40 H 2.672927 13.270475 11.201650 8.650013 8.128272 41 H 4.597317 10.792740 8.889364 6.311382 6.307614 42 H 11.037765 5.196472 2.577769 4.780639 6.213938 43 H 11.225326 4.789995 3.559138 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619227 2.249338 0.000000 39 H 8.315921 4.701401 2.453660 0.000000 40 H 6.497811 6.335628 4.948827 4.293529 0.000000 41 H 4.081684 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872148 10.704123 8.879277 43 H 3.184678 6.905691 8.509001 10.529474 9.356949 41 42 43 41 H 0.000000 42 H 6.531936 0.000000 43 H 6.980913 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429331032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000014 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2082 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2508 796. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000674 0.000000075 -0.000000189 2 9 0.000000277 0.000001177 -0.000000171 3 9 0.000000826 -0.000000249 0.000000239 4 8 -0.000000429 -0.000000143 -0.000000118 5 1 -0.000000447 -0.000000109 -0.000000060 6 7 0.000000204 -0.000000464 0.000000110 7 7 -0.000000135 -0.000000378 -0.000000058 8 7 0.000000115 -0.000000420 0.000000279 9 7 -0.000000102 -0.000000048 0.000000011 10 7 -0.000000011 0.000000084 0.000000025 11 6 -0.000000122 -0.000000370 0.000000067 12 6 0.000000390 -0.000000563 0.000000231 13 6 0.000000039 -0.000000625 0.000000077 14 6 -0.000000006 -0.000000080 -0.000000080 15 6 0.000000329 -0.000000057 0.000000001 16 6 0.000000056 0.000000557 -0.000000044 17 6 0.000000395 0.000000760 -0.000000076 18 6 0.000000845 0.000000829 0.000000087 19 6 0.000000782 0.000000340 0.000000155 20 6 0.000000659 0.000000089 0.000000223 21 6 -0.000000006 -0.000000218 0.000000086 22 6 -0.000000208 -0.000000040 -0.000000053 23 6 -0.000000733 0.000000168 -0.000000315 24 6 -0.000000350 0.000000061 -0.000000063 25 6 -0.000000327 0.000000066 -0.000000095 26 6 -0.000000582 0.000000168 -0.000000196 27 6 -0.000000515 0.000000226 -0.000000151 28 6 -0.000000153 0.000000077 -0.000000047 29 6 0.000000109 -0.000000058 0.000000078 30 6 0.000000036 -0.000000051 0.000000053 31 6 -0.000000065 0.000000000 -0.000000153 32 1 -0.000000187 -0.000000162 0.000000000 33 1 0.000000652 -0.000000637 0.000000358 34 1 -0.000000167 0.000000534 -0.000000174 35 1 0.000000955 0.000000922 0.000000043 36 1 0.000000265 -0.000000382 0.000000152 37 1 -0.000000958 0.000000263 -0.000000301 38 1 -0.000000873 0.000000253 -0.000000286 39 1 -0.000000727 0.000000259 -0.000000270 40 1 0.000000417 -0.000000162 0.000000136 41 1 0.000000283 -0.000000143 0.000000102 42 1 0.000000298 -0.000000721 0.000000241 43 1 -0.000000160 -0.000000829 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000034 Search for a local minimum. Step number 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 57 DE= -1.41D-11 DEPred=-2.79D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00047 0.00260 0.00308 0.00794 0.01099 Eigenvalues --- 0.01342 0.01475 0.01572 0.01672 0.01808 Eigenvalues --- 0.01893 0.01912 0.02010 0.02089 0.02097 Eigenvalues --- 0.02120 0.02170 0.02178 0.02206 0.02213 Eigenvalues --- 0.02219 0.02233 0.02242 0.02249 0.02385 Eigenvalues --- 0.02449 0.02523 0.02550 0.02565 0.02617 Eigenvalues --- 0.02876 0.03772 0.04382 0.05281 0.05676 Eigenvalues --- 0.05882 0.05885 0.06534 0.06688 0.07501 Eigenvalues --- 0.08248 0.08460 0.09291 0.10526 0.12443 Eigenvalues --- 0.13184 0.14215 0.15802 0.15893 0.15997 Eigenvalues --- 0.16000 0.16003 0.16016 0.16020 0.16053 Eigenvalues --- 0.16507 0.17765 0.19249 0.19454 0.21107 Eigenvalues --- 0.22028 0.22582 0.22692 0.22929 0.23871 Eigenvalues --- 0.23944 0.24197 0.24350 0.24488 0.24996 Eigenvalues --- 0.25060 0.25639 0.25905 0.26934 0.28053 Eigenvalues --- 0.29253 0.30111 0.30814 0.31870 0.32862 Eigenvalues --- 0.33244 0.34214 0.34399 0.34979 0.35048 Eigenvalues --- 0.35286 0.35331 0.35360 0.35443 0.35451 Eigenvalues --- 0.35477 0.35616 0.35642 0.35764 0.35879 Eigenvalues --- 0.35977 0.36197 0.36620 0.40533 0.42279 Eigenvalues --- 0.42728 0.43223 0.44453 0.46065 0.46249 Eigenvalues --- 0.46902 0.47843 0.48741 0.49002 0.49564 Eigenvalues --- 0.51207 0.51467 0.51968 0.52721 0.53471 Eigenvalues --- 0.54539 0.56420 0.57215 0.58951 0.60616 Eigenvalues --- 0.64840 0.67965 1.32472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.87533088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37361 0.62639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 0.00000 1.79625 A4 1.79477 0.00000 -0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 -0.00000 0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 -0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 -0.00000 0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 0.00000 2.21069 A14 2.14497 -0.00000 -0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 0.00000 1.88727 A17 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 -0.00000 -0.00000 0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A20 1.90872 -0.00000 -0.00000 0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 -0.00000 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0.00000 2.12208 A59 2.08767 -0.00000 -0.00000 0.00000 -0.00000 2.08767 A60 2.07344 -0.00000 -0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 -0.00000 0.00000 0.00000 2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 -0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A69 2.09721 -0.00000 -0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 0.00000 -0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 A77 3.14204 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0.00000 -0.00000 -0.93417 D37 2.83536 -0.00000 -0.00000 0.00000 -0.00000 2.83536 D38 1.52780 -0.00000 -0.00000 0.00000 -0.00000 1.52780 D39 -0.04783 0.00000 -0.00000 0.00000 0.00000 -0.04783 D40 -2.56729 0.00000 -0.00000 0.00000 -0.00000 -2.56729 D41 2.45172 0.00000 -0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 -0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 -0.00000 -0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 -0.00000 0.00000 -0.00000 0.00000 0.21415 D47 -2.87675 0.00000 -0.00000 -0.00000 -0.00000 -2.87675 D48 0.27800 0.00000 -0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 -0.00000 -0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 -0.00000 -0.00000 -0.00000 2.28571 D52 -0.84272 -0.00000 -0.00000 -0.00000 -0.00000 -0.84272 D53 0.08181 0.00000 0.00000 0.00000 0.00000 0.08182 D54 3.06643 0.00000 -0.00000 0.00000 0.00000 3.06644 D55 -2.46766 -0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51696 -0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25107 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 0.00000 -0.00000 2.32004 D62 -0.03764 -0.00000 -0.00000 0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20001 -0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 -0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 0.00000 0.50106 D70 -2.44038 -0.00000 0.00000 -0.00000 0.00000 -2.44038 D71 -0.27417 -0.00000 -0.00000 0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00473 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.061605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674421 5.298330 7.287583 2 9 0 -1.138053 7.910598 3.752480 3 9 0 3.818700 9.714056 3.890302 4 8 0 3.131785 5.688419 4.876423 5 1 0 3.392924 5.428575 3.966926 6 7 0 5.362004 7.361401 0.982702 7 7 0 4.546638 5.968696 2.548566 8 7 0 5.013003 7.103279 3.124364 9 7 0 2.002968 7.549957 8.467925 10 7 0 -0.396952 9.351706 15.462531 11 6 0 4.776041 6.175418 1.265679 12 6 0 5.488618 7.918865 2.171545 13 6 0 4.923095 7.276424 4.564228 14 6 0 3.513664 7.003136 5.051567 15 6 0 2.371913 8.053206 4.904685 16 6 0 1.031612 7.535121 4.535061 17 6 0 0.075981 8.370247 4.094187 18 6 0 0.272289 9.802972 4.216035 19 6 0 1.549442 10.217253 4.189915 20 6 0 2.586981 9.407347 4.364593 21 6 0 3.010215 7.632038 6.282843 22 6 0 2.259044 6.940577 7.350212 23 6 0 1.041822 5.497512 8.870144 24 6 0 1.310591 6.747813 9.347475 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276734 6.508458 11.620264 27 6 0 -0.068621 7.033700 12.852568 28 6 0 0.244919 8.362050 13.155125 29 6 0 0.905540 9.152211 12.211232 30 6 0 1.246195 8.617259 10.980705 31 6 0 -0.110376 8.910294 14.432074 32 1 0 4.511019 5.444720 0.515175 33 1 0 5.902970 8.892653 2.386246 34 1 0 0.828069 6.477937 4.636207 35 1 0 -0.575444 10.420233 4.506589 36 1 0 3.610388 8.438039 6.691618 37 1 0 0.516743 4.688292 9.354600 38 1 0 0.028939 5.475488 11.404448 39 1 0 -0.579905 6.420413 13.585473 40 1 0 1.148336 10.182087 12.446445 41 1 0 1.757869 9.222420 10.243093 42 1 0 5.251700 8.282820 4.804685 43 1 0 5.584095 6.553594 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589865 7.086892 4.046099 4.788926 4.064319 7 N 5.581872 6.126672 4.044486 2.738481 1.906445 8 N 5.633504 6.235526 2.971393 2.934369 2.477741 9 N 2.563391 5.677279 5.379111 4.199814 5.166356 10 N 9.356827 11.821645 12.321505 11.744673 12.724113 11 C 6.830275 6.646168 4.508559 3.997276 3.125304 12 C 6.898489 6.812650 2.994239 4.224443 3.717106 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968256 16 C 3.604555 2.336849 3.596016 2.817369 3.214983 17 C 4.710569 1.342356 3.981876 4.140294 4.435284 18 C 5.629581 2.405208 3.562448 5.053946 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875365 23 C 1.715912 6.063441 7.091481 4.511563 5.438196 24 C 2.544903 6.217064 6.698502 4.942608 5.918345 25 C 3.991265 7.245474 7.752229 6.396092 7.374556 26 C 4.710633 8.116011 9.087006 7.369069 8.333689 27 C 6.084305 9.204577 10.130043 8.698924 9.670230 28 C 6.771846 9.514523 10.021814 9.166199 10.145847 29 C 6.299675 8.790242 8.834027 8.411507 9.381958 30 C 4.983756 7.644033 7.621979 7.028216 7.998078 31 C 8.202167 10.775399 11.278857 10.592571 11.572156 32 H 7.343925 6.962236 5.486167 4.580629 3.628359 33 H 7.404247 7.239271 2.698346 4.914017 4.560561 34 H 3.022843 2.588267 4.469084 2.447070 2.850891 35 H 6.247377 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281360 6.152029 38 H 4.437069 8.114446 9.422852 7.231052 8.163047 39 H 6.782660 9.960920 11.144153 9.495263 10.453878 40 H 7.123322 9.272123 8.975382 9.023989 9.976788 41 H 4.913297 7.227399 6.696766 6.570994 7.513783 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633962 6.149266 0.000000 10 N 15.709626 14.235670 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303768 14 C 4.483345 2.898640 2.443800 3.775277 11.366480 15 C 4.980079 3.824383 3.323742 3.617466 10.991853 16 C 5.603725 4.330734 4.245943 4.051070 11.169170 17 C 6.216201 5.305013 5.188444 4.849303 11.420428 18 C 6.505452 5.979312 5.563673 5.113697 11.275424 19 C 5.742625 5.452288 4.777917 5.061771 11.472118 20 C 4.829476 4.354598 3.568260 4.541839 11.492222 21 C 5.804796 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243486 7.166781 2.301763 7.770744 24 C 9.314498 7.569952 7.249919 1.377109 6.862206 25 C 10.647264 8.982169 8.575227 2.457228 5.387853 26 C 11.821388 10.040872 9.745069 3.741904 4.827104 27 C 13.057289 11.340516 10.975687 4.876792 3.506118 28 C 13.242120 11.693246 11.177445 5.071496 2.591436 29 C 12.212574 10.805529 10.180400 4.217098 3.508166 30 C 10.884721 9.434446 8.843251 2.833003 4.829710 31 C 14.602453 13.098035 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522017 34 H 5.889412 4.294802 4.493373 4.148696 11.268030 35 H 7.551657 7.062985 6.644055 5.529817 11.009372 36 H 6.067869 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012589 8.053841 3.344276 7.738804 38 H 11.857953 9.953869 9.800531 4.101632 5.628009 39 H 13.965013 12.177799 11.881992 5.842636 3.485584 40 H 12.535098 11.281362 10.550636 4.846353 3.489157 41 H 10.109798 8.807365 8.109436 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109478 43 H 4.152503 2.770318 2.082225 5.049821 12.329924 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610199 1.516141 0.000000 15 C 4.748503 4.147524 2.688463 1.558145 0.000000 16 C 5.153485 5.059484 3.900182 2.590438 1.483725 17 C 5.908324 5.761679 4.991182 3.821418 2.455346 18 C 6.492113 5.910997 5.304213 4.363909 2.818570 19 C 5.941256 4.987336 4.491116 3.864086 2.422902 20 C 4.984036 3.929954 3.168298 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471400 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063804 4.791495 4.901590 24 C 8.812060 8.385777 6.017397 4.834619 4.750667 25 C 10.215645 9.658086 7.288916 6.184712 5.986745 26 C 11.294782 10.882614 8.483283 7.339632 7.202432 27 C 12.588224 12.072725 9.678467 8.584248 8.376422 28 C 12.910126 12.179155 9.842125 8.843019 8.525799 29 C 11.985291 11.105002 8.839457 7.917173 7.532841 30 C 10.620929 9.802409 7.515891 6.549923 6.205113 31 C 14.307710 13.514890 11.197310 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883739 4.047591 4.417643 34 H 5.199852 5.465488 4.172769 2.767811 2.221938 35 H 7.560446 6.962911 6.334098 5.356712 3.801080 36 H 5.993248 4.922231 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004429 5.732026 5.879290 38 H 11.216930 11.001123 8.601439 7.405141 7.374353 39 H 13.435904 13.013458 10.601822 9.482849 9.313180 40 H 12.418663 11.381292 9.209834 8.389561 7.931420 41 H 9.949248 8.987081 6.786388 5.912696 5.499337 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686530 4.607344 3.886697 23 C 4.790083 5.656432 6.386697 6.666196 6.162330 24 C 4.884363 5.635032 6.061661 6.220489 5.790630 25 C 6.137220 6.716037 6.954549 7.133716 6.849808 26 C 7.198887 7.755539 8.104101 8.401490 8.147733 27 C 8.404930 8.860954 9.076056 9.369882 9.205006 28 C 8.695297 9.062516 9.054520 9.247624 9.157038 29 C 7.845665 8.196710 8.046594 8.117293 8.028827 30 C 6.539373 6.989603 6.936510 6.983321 6.796682 31 C 10.057141 10.353660 10.262103 10.457770 10.434412 32 H 5.712753 6.406060 7.117413 6.712059 5.849988 33 H 5.494582 6.094569 5.990106 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720656 37 H 5.621163 6.436071 7.254279 7.636088 7.173251 38 H 7.241265 7.862682 8.394023 8.766171 8.459471 39 H 9.260103 9.711671 9.997715 10.355029 10.196841 40 H 8.343264 8.613532 8.285581 8.266342 8.245378 41 H 5.996336 6.431484 6.234534 6.137923 5.939561 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014045 6.459857 8.786277 8.610980 9.787375 34 H 2.967343 3.102829 4.351223 4.743596 6.085923 35 H 4.877096 5.313052 6.774168 6.362230 7.073210 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729307 2.737258 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.346000 43 H 3.050944 4.061718 6.028472 6.063864 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072759 12.192600 12.176363 11.025970 9.778861 34 H 7.005851 8.283810 8.744250 8.033601 6.708516 35 H 8.162877 9.021133 8.927838 7.947497 6.962993 36 H 6.255244 7.311947 7.287597 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728028 9.736733 8.631447 7.368796 43 H 8.446356 9.647107 9.872860 8.940224 7.632272 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136866 5.622684 6.053742 0.000000 35 H 10.050446 8.158384 6.985643 4.186687 0.000000 36 H 8.601265 6.922395 4.898861 3.975930 5.121000 37 H 6.633198 9.729433 9.759408 5.055985 7.586253 38 H 4.580810 11.775665 11.291998 6.888585 8.508598 39 H 2.671459 14.060661 13.174305 9.059529 9.920923 40 H 2.672927 13.270475 11.201642 8.650036 8.128312 41 H 4.597317 10.792741 8.889356 6.311409 6.307661 42 H 11.037763 5.196472 2.577769 4.780638 6.213937 43 H 11.225322 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293529 0.000000 41 H 4.081673 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872160 10.704131 8.879263 43 H 3.184678 6.905693 8.509022 10.529488 9.356927 41 42 43 41 H 0.000000 42 H 6.531920 0.000000 43 H 6.980887 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429195841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000021 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1683 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2104 369. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000675 0.000000087 -0.000000189 2 9 0.000000295 0.000001178 -0.000000165 3 9 0.000000749 -0.000000252 0.000000274 4 8 -0.000000415 -0.000000131 -0.000000093 5 1 -0.000000446 -0.000000106 -0.000000080 6 7 0.000000301 -0.000000376 0.000000187 7 7 -0.000000186 -0.000000347 0.000000012 8 7 0.000000140 -0.000000462 0.000000049 9 7 -0.000000121 -0.000000073 0.000000001 10 7 -0.000000001 0.000000047 -0.000000055 11 6 -0.000000108 -0.000000367 0.000000130 12 6 0.000000343 -0.000000574 0.000000250 13 6 0.000000052 -0.000000628 0.000000101 14 6 -0.000000007 -0.000000210 -0.000000018 15 6 0.000000266 0.000000098 0.000000053 16 6 0.000000062 0.000000539 -0.000000072 17 6 0.000000368 0.000000753 -0.000000076 18 6 0.000000777 0.000000741 0.000000069 19 6 0.000000933 0.000000381 0.000000149 20 6 0.000000682 0.000000094 0.000000170 21 6 0.000000040 -0.000000219 0.000000071 22 6 -0.000000221 -0.000000041 -0.000000043 23 6 -0.000000717 0.000000201 -0.000000262 24 6 -0.000000363 0.000000040 -0.000000104 25 6 -0.000000314 0.000000067 -0.000000099 26 6 -0.000000578 0.000000177 -0.000000218 27 6 -0.000000515 0.000000157 -0.000000172 28 6 -0.000000152 0.000000048 -0.000000063 29 6 0.000000131 -0.000000024 0.000000023 30 6 0.000000040 -0.000000082 0.000000024 31 6 -0.000000099 0.000000089 0.000000022 32 1 -0.000000214 -0.000000180 -0.000000037 33 1 0.000000648 -0.000000704 0.000000331 34 1 -0.000000172 0.000000531 -0.000000163 35 1 0.000000932 0.000000957 0.000000053 36 1 0.000000263 -0.000000386 0.000000143 37 1 -0.000000947 0.000000272 -0.000000316 38 1 -0.000000848 0.000000251 -0.000000276 39 1 -0.000000714 0.000000255 -0.000000248 40 1 0.000000394 -0.000000138 0.000000139 41 1 0.000000257 -0.000000137 0.000000102 42 1 0.000000308 -0.000000703 0.000000245 43 1 -0.000000169 -0.000000821 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000015 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 58 DE= -1.36D-12 DEPred=-9.06D-12 R= 1.51D-01 Trust test= 1.51D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00238 0.00298 0.00800 0.01101 Eigenvalues --- 0.01334 0.01475 0.01573 0.01674 0.01808 Eigenvalues --- 0.01892 0.01908 0.02015 0.02090 0.02097 Eigenvalues --- 0.02120 0.02170 0.02179 0.02206 0.02211 Eigenvalues --- 0.02215 0.02233 0.02243 0.02246 0.02387 Eigenvalues --- 0.02451 0.02519 0.02548 0.02563 0.02618 Eigenvalues --- 0.02867 0.03762 0.04383 0.05270 0.05680 Eigenvalues --- 0.05879 0.05888 0.06524 0.06677 0.07498 Eigenvalues --- 0.08257 0.08470 0.09294 0.10496 0.12319 Eigenvalues --- 0.13167 0.14156 0.15806 0.15890 0.15997 Eigenvalues --- 0.16000 0.16003 0.16016 0.16021 0.16053 Eigenvalues --- 0.16511 0.17762 0.19251 0.19453 0.21108 Eigenvalues --- 0.22023 0.22578 0.22682 0.22925 0.23874 Eigenvalues --- 0.23911 0.24192 0.24339 0.24482 0.24996 Eigenvalues --- 0.25053 0.25594 0.25903 0.26927 0.28053 Eigenvalues --- 0.29250 0.30120 0.30807 0.31870 0.32839 Eigenvalues --- 0.33244 0.34209 0.34400 0.34977 0.35040 Eigenvalues --- 0.35288 0.35331 0.35361 0.35445 0.35448 Eigenvalues --- 0.35476 0.35629 0.35643 0.35765 0.35881 Eigenvalues --- 0.35979 0.36196 0.36633 0.40512 0.42288 Eigenvalues --- 0.42725 0.43063 0.44519 0.46063 0.46263 Eigenvalues --- 0.46905 0.47837 0.48742 0.48990 0.49550 Eigenvalues --- 0.51208 0.51463 0.51997 0.52745 0.53456 Eigenvalues --- 0.54527 0.56451 0.57190 0.58949 0.60658 Eigenvalues --- 0.64849 0.67989 1.32055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.24370549D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64518 0.35482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 -0.00000 0.00000 0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 0.00000 -0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 -0.00000 0.00000 0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 -0.00000 0.00000 0.00000 1.88727 A17 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 -0.00000 0.00000 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0.00000 -0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 -0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 0.00000 2.07385 A64 2.09159 -0.00000 -0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A72 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 -0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 0.00000 2.07367 A75 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 A77 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D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.605362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298332 7.287580 2 9 0 -1.138052 7.910605 3.752476 3 9 0 3.818704 9.714056 3.890305 4 8 0 3.131782 5.688419 4.876421 5 1 0 3.392924 5.428574 3.966926 6 7 0 5.362002 7.361399 0.982703 7 7 0 4.546643 5.968692 2.548569 8 7 0 5.013004 7.103277 3.124366 9 7 0 2.002967 7.549956 8.467924 10 7 0 -0.396949 9.351704 15.462532 11 6 0 4.776044 6.175414 1.265681 12 6 0 5.488615 7.918865 2.171546 13 6 0 4.923095 7.276422 4.564229 14 6 0 3.513662 7.003135 5.051567 15 6 0 2.371913 8.053208 4.904684 16 6 0 1.031612 7.535125 4.535059 17 6 0 0.075983 8.370252 4.094184 18 6 0 0.272293 9.802976 4.216033 19 6 0 1.549446 10.217256 4.189915 20 6 0 2.586984 9.407348 4.364594 21 6 0 3.010214 7.632038 6.282843 22 6 0 2.259041 6.940577 7.350211 23 6 0 1.041816 5.497513 8.870141 24 6 0 1.310588 6.747814 9.347474 25 6 0 0.937084 7.290386 10.666671 26 6 0 0.276744 6.508454 11.620268 27 6 0 -0.068609 7.033695 12.852573 28 6 0 0.244921 8.362049 13.155125 29 6 0 0.905530 9.152214 12.211228 30 6 0 1.246184 8.617262 10.980701 31 6 0 -0.110374 8.910292 14.432075 32 1 0 4.511026 5.444714 0.515177 33 1 0 5.902962 8.892654 2.386246 34 1 0 0.828067 6.477941 4.636204 35 1 0 -0.575440 10.420239 4.506586 36 1 0 3.610388 8.438037 6.691619 37 1 0 0.516734 4.688295 9.354596 38 1 0 0.028958 5.475481 11.404456 39 1 0 -0.579884 6.420406 13.585482 40 1 0 1.148319 10.182092 12.446438 41 1 0 1.757851 9.222426 10.243085 42 1 0 5.251701 8.282817 4.804687 43 1 0 5.584094 6.553591 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589863 7.086887 4.046099 4.788924 4.064317 7 N 5.581873 6.126678 4.044491 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677281 5.379110 4.199814 5.166356 10 N 9.356827 11.821650 12.321504 11.744673 12.724113 11 C 6.830274 6.646170 4.508563 3.997275 3.125302 12 C 6.898487 6.812644 2.994236 4.224441 3.717104 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817369 3.214985 17 C 4.710568 1.342356 3.981876 4.140294 4.435286 18 C 5.629580 2.405208 3.562448 5.053946 5.379200 19 C 5.814376 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217067 6.698501 4.942608 5.918345 25 C 3.991265 7.245478 7.752228 6.396092 7.374556 26 C 4.710633 8.116023 9.087006 7.369068 8.333689 27 C 6.084305 9.204588 10.130043 8.698923 9.670230 28 C 6.771846 9.514527 10.021813 9.166199 10.145847 29 C 6.299674 8.790239 8.834025 8.411507 9.381958 30 C 4.983756 7.644029 7.621976 7.028217 7.998079 31 C 8.202166 10.775404 11.278856 10.592571 11.572156 32 H 7.343925 6.962241 5.486172 4.580628 3.628358 33 H 7.404245 7.239260 2.698338 4.914014 4.560558 34 H 3.022842 2.588267 4.469084 2.447070 2.850894 35 H 6.247376 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114465 9.422853 7.231051 8.163046 39 H 6.782660 9.960936 11.144153 9.495262 10.453877 40 H 7.123322 9.272116 8.975379 9.023989 9.976789 41 H 4.913297 7.227387 6.696762 6.570995 7.513784 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709624 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303767 14 C 4.483343 2.898642 2.443800 3.775277 11.366479 15 C 4.980077 3.824387 3.323743 3.617467 10.991854 16 C 5.603722 4.330740 4.245944 4.051071 11.169172 17 C 6.216196 5.305019 5.188445 4.849305 11.420431 18 C 6.505448 5.979319 5.563673 5.113699 11.275428 19 C 5.742622 5.452294 4.777918 5.061772 11.472120 20 C 4.829474 4.354604 3.568261 4.541839 11.492223 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406797 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770743 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821386 10.040872 9.745067 3.741904 4.827104 27 C 13.057287 11.340515 10.975685 4.876791 3.506118 28 C 13.242118 11.693247 11.177445 5.071496 2.591436 29 C 12.212573 10.805531 10.180400 4.217098 3.508166 30 C 10.884719 9.434448 8.843251 2.833003 4.829710 31 C 14.602451 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522013 34 H 5.889409 4.294807 4.493373 4.148697 11.268033 35 H 7.551653 7.062991 6.644056 5.529820 11.009377 36 H 6.067868 4.913156 4.058844 2.554947 9.686199 37 H 10.035472 8.012590 8.053841 3.344276 7.738804 38 H 11.857950 9.953868 9.800528 4.101631 5.628009 39 H 13.965010 12.177799 11.881989 5.842636 3.485584 40 H 12.535097 11.281364 10.550637 4.846353 3.489157 41 H 10.109797 8.807368 8.109438 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109477 43 H 4.152504 2.770316 2.082224 5.049820 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147520 2.688463 1.558146 0.000000 16 C 5.153487 5.059479 3.900182 2.590438 1.483726 17 C 5.908327 5.761673 4.991183 3.821418 2.455346 18 C 6.492116 5.910992 5.304214 4.363910 2.818570 19 C 5.941260 4.987331 4.491116 3.864086 2.422902 20 C 4.984039 3.929950 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385774 6.017397 4.834619 4.750668 25 C 10.215644 9.658083 7.288915 6.184712 5.986746 26 C 11.294781 10.882611 8.483280 7.339631 7.202435 27 C 12.588224 12.072721 9.678464 8.584247 8.376425 28 C 12.910125 12.179153 9.842124 8.843019 8.525800 29 C 11.985291 11.105000 8.839458 7.917173 7.532840 30 C 10.620930 9.802408 7.515892 6.549923 6.205111 31 C 14.307710 13.514887 11.197309 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199853 5.465483 4.172769 2.767811 2.221938 35 H 7.560449 6.962905 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732026 5.879290 38 H 11.216929 11.001119 8.601434 7.405140 7.374358 39 H 13.435903 13.013454 10.601818 9.482848 9.313184 40 H 12.418663 11.381291 9.209836 8.389561 7.931418 41 H 9.949249 8.987081 6.786391 5.912697 5.499333 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386697 6.666197 6.162330 24 C 4.884365 5.635034 6.061663 6.220490 5.790630 25 C 6.137222 6.716040 6.954552 7.133718 6.849808 26 C 7.198893 7.755549 8.104110 8.401496 8.147736 27 C 8.404936 8.860963 9.076065 9.369888 9.205009 28 C 8.695299 9.062520 9.054524 9.247626 9.157038 29 C 7.845663 8.196707 8.046591 8.117291 8.028825 30 C 6.539370 6.989600 6.936506 6.983318 6.796679 31 C 10.057143 10.353664 10.262107 10.457773 10.434413 32 H 5.712757 6.406065 7.117418 6.712064 5.849993 33 H 5.494574 6.094559 5.990096 4.894986 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436071 7.254278 7.636088 7.173250 38 H 7.241275 7.862696 8.394037 8.766181 8.459476 39 H 9.260112 9.711684 9.997728 10.355038 10.196845 40 H 8.343259 8.613526 8.285574 8.266337 8.245374 41 H 5.996329 6.431474 6.234523 6.137914 5.939555 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348448 7.350287 9.046747 9.484215 10.919359 33 H 5.014041 6.459853 8.786274 8.610977 9.787371 34 H 2.967343 3.102829 4.351224 4.743597 6.085925 35 H 4.877097 5.313053 6.774168 6.362232 7.073214 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028472 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072755 12.192595 12.176359 11.025967 9.778859 34 H 7.005857 8.283816 8.744252 8.033599 6.708514 35 H 8.162889 9.021145 8.927843 7.947494 6.962989 36 H 6.255242 7.311946 7.287596 6.188084 4.900797 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728025 9.736732 8.631448 7.368797 43 H 8.446351 9.647101 9.872858 8.940225 7.632273 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136868 5.622687 6.053735 0.000000 35 H 10.050451 8.158390 6.985632 4.186687 0.000000 36 H 8.601265 6.922396 4.898857 3.975930 5.121001 37 H 6.633198 9.729433 9.759405 5.055985 7.586253 38 H 4.580809 11.775664 11.291993 6.888595 8.508616 39 H 2.671459 14.060661 13.174300 9.059537 9.920939 40 H 2.672927 13.270476 11.201640 8.650032 8.128304 41 H 4.597317 10.792742 8.889354 6.311403 6.307648 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225319 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249336 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497804 6.335630 4.948827 4.293529 0.000000 41 H 4.081675 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872155 10.704126 8.879265 43 H 3.184677 6.905693 8.509013 10.529480 9.356930 41 42 43 41 H 0.000000 42 H 6.531924 0.000000 43 H 6.980893 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428849396 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3415 2669. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000649 0.000000108 -0.000000205 2 9 0.000000294 0.000001173 -0.000000163 3 9 0.000000852 -0.000000210 0.000000228 4 8 -0.000000418 -0.000000110 -0.000000063 5 1 -0.000000422 -0.000000120 -0.000000119 6 7 0.000000305 -0.000000494 0.000000169 7 7 -0.000000252 -0.000000322 -0.000000006 8 7 0.000000104 -0.000000530 0.000000217 9 7 -0.000000114 -0.000000083 -0.000000025 10 7 -0.000000011 0.000000051 -0.000000055 11 6 -0.000000036 -0.000000258 0.000000024 12 6 0.000000381 -0.000000585 0.000000165 13 6 0.000000022 -0.000000598 0.000000141 14 6 -0.000000063 -0.000000222 0.000000056 15 6 0.000000256 0.000000022 0.000000070 16 6 0.000000113 0.000000494 -0.000000100 17 6 0.000000409 0.000000841 -0.000000063 18 6 0.000000801 0.000000730 0.000000075 19 6 0.000000792 0.000000409 0.000000157 20 6 0.000000625 0.000000065 0.000000180 21 6 0.000000049 -0.000000198 0.000000045 22 6 -0.000000209 -0.000000052 -0.000000032 23 6 -0.000000696 0.000000149 -0.000000218 24 6 -0.000000390 0.000000077 -0.000000117 25 6 -0.000000305 0.000000049 -0.000000096 26 6 -0.000000588 0.000000173 -0.000000224 27 6 -0.000000544 0.000000096 -0.000000212 28 6 -0.000000138 0.000000044 -0.000000104 29 6 0.000000181 -0.000000024 -0.000000012 30 6 0.000000065 -0.000000069 0.000000012 31 6 -0.000000118 0.000000134 0.000000139 32 1 -0.000000235 -0.000000155 -0.000000018 33 1 0.000000654 -0.000000703 0.000000327 34 1 -0.000000173 0.000000554 -0.000000163 35 1 0.000000963 0.000000933 0.000000046 36 1 0.000000254 -0.000000384 0.000000155 37 1 -0.000000957 0.000000273 -0.000000314 38 1 -0.000000883 0.000000266 -0.000000295 39 1 -0.000000761 0.000000264 -0.000000242 40 1 0.000000419 -0.000000129 0.000000161 41 1 0.000000280 -0.000000151 0.000000116 42 1 0.000000326 -0.000000694 0.000000242 43 1 -0.000000184 -0.000000815 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000033 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 59 DE= 9.09D-12 DEPred=-1.61D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00275 0.00309 0.00796 0.01093 Eigenvalues --- 0.01344 0.01478 0.01578 0.01666 0.01808 Eigenvalues --- 0.01891 0.01911 0.02006 0.02090 0.02098 Eigenvalues --- 0.02120 0.02170 0.02178 0.02204 0.02214 Eigenvalues --- 0.02214 0.02233 0.02242 0.02249 0.02385 Eigenvalues --- 0.02444 0.02528 0.02551 0.02563 0.02618 Eigenvalues --- 0.02869 0.03773 0.04373 0.05276 0.05674 Eigenvalues --- 0.05879 0.05882 0.06521 0.06684 0.07501 Eigenvalues --- 0.08255 0.08484 0.09295 0.10555 0.12420 Eigenvalues --- 0.13186 0.14332 0.15799 0.15892 0.15996 Eigenvalues --- 0.16000 0.16003 0.16017 0.16022 0.16054 Eigenvalues --- 0.16528 0.17762 0.19282 0.19508 0.21113 Eigenvalues --- 0.22027 0.22557 0.22689 0.22931 0.23878 Eigenvalues --- 0.23941 0.24181 0.24347 0.24478 0.24996 Eigenvalues --- 0.25064 0.25655 0.25908 0.26943 0.28072 Eigenvalues --- 0.29253 0.30117 0.30807 0.31886 0.32854 Eigenvalues --- 0.33239 0.34218 0.34401 0.34981 0.35057 Eigenvalues --- 0.35275 0.35331 0.35361 0.35445 0.35450 Eigenvalues --- 0.35477 0.35619 0.35643 0.35765 0.35881 Eigenvalues --- 0.35978 0.36195 0.36628 0.40434 0.42316 Eigenvalues --- 0.42729 0.43252 0.44315 0.46064 0.46263 Eigenvalues --- 0.46915 0.47872 0.48779 0.49020 0.49587 Eigenvalues --- 0.51224 0.51520 0.52065 0.52751 0.53475 Eigenvalues --- 0.54546 0.56455 0.57172 0.58954 0.60638 Eigenvalues --- 0.64845 0.67991 1.32326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.49864499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21959 0.78041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 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2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 0.00000 2.08767 A60 2.07344 0.00000 -0.00000 0.00000 -0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 -0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 -0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 -0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 0.00000 2.09251 A71 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 -0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A76 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 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D37 2.83536 0.00000 0.00000 -0.00000 0.00000 2.83536 D38 1.52780 -0.00000 0.00000 -0.00000 0.00000 1.52780 D39 -0.04783 0.00000 0.00000 0.00000 0.00000 -0.04783 D40 -2.56729 0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 0.00000 -0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 -0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 -0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 -0.00000 -0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 -0.00000 0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 -0.00000 0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 -0.00000 0.00000 -0.00000 -2.87675 D48 0.27800 -0.00000 -0.00000 0.00000 -0.00000 0.27800 D49 -0.28584 -0.00000 -0.00000 0.00000 -0.00000 -0.28584 D50 2.86891 -0.00000 -0.00000 0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 -0.00000 0.00000 -0.00000 2.28571 D52 -0.84272 0.00000 -0.00000 0.00000 -0.00000 -0.84272 D53 0.08181 -0.00000 0.00000 0.00000 0.00000 0.08182 D54 3.06643 -0.00000 0.00000 -0.00000 0.00000 3.06644 D55 -2.46765 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0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14023 -0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 -0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.709891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298330 7.287582 2 9 0 -1.138054 7.910600 3.752480 3 9 0 3.818700 9.714055 3.890303 4 8 0 3.131784 5.688419 4.876422 5 1 0 3.392923 5.428575 3.966925 6 7 0 5.362004 7.361401 0.982702 7 7 0 4.546639 5.968696 2.548567 8 7 0 5.013004 7.103279 3.124364 9 7 0 2.002967 7.549957 8.467924 10 7 0 -0.396952 9.351706 15.462531 11 6 0 4.776042 6.175418 1.265679 12 6 0 5.488619 7.918865 2.171545 13 6 0 4.923095 7.276423 4.564228 14 6 0 3.513663 7.003135 5.051567 15 6 0 2.371913 8.053206 4.904685 16 6 0 1.031611 7.535122 4.535061 17 6 0 0.075981 8.370248 4.094187 18 6 0 0.272290 9.802973 4.216034 19 6 0 1.549443 10.217254 4.189915 20 6 0 2.586981 9.407347 4.364593 21 6 0 3.010215 7.632038 6.282843 22 6 0 2.259043 6.940577 7.350211 23 6 0 1.041821 5.497512 8.870143 24 6 0 1.310590 6.747813 9.347474 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276736 6.508457 11.620265 27 6 0 -0.068618 7.033699 12.852569 28 6 0 0.244920 8.362050 13.155125 29 6 0 0.905537 9.152212 12.211230 30 6 0 1.246192 8.617260 10.980704 31 6 0 -0.110376 8.910293 14.432074 32 1 0 4.511020 5.444719 0.515175 33 1 0 5.902970 8.892652 2.386247 34 1 0 0.828068 6.477938 4.636207 35 1 0 -0.575443 10.420234 4.506588 36 1 0 3.610388 8.438038 6.691618 37 1 0 0.516742 4.688292 9.354599 38 1 0 0.028944 5.475486 11.404450 39 1 0 -0.579899 6.420411 13.585475 40 1 0 1.148332 10.182089 12.446443 41 1 0 1.757865 9.222421 10.243091 42 1 0 5.251700 8.282819 4.804686 43 1 0 5.584095 6.553593 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307261 0.981273 0.000000 6 N 7.589865 7.086892 4.046098 4.788926 4.064319 7 N 5.581872 6.126673 4.044486 2.738481 1.906445 8 N 5.633504 6.235527 2.971393 2.934369 2.477742 9 N 2.563391 5.677279 5.379111 4.199814 5.166356 10 N 9.356827 11.821645 12.321505 11.744673 12.724113 11 C 6.830275 6.646169 4.508559 3.997276 3.125303 12 C 6.898489 6.812650 2.994238 4.224443 3.717106 13 C 4.677970 6.148060 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817369 3.214983 17 C 4.710570 1.342356 3.981876 4.140294 4.435284 18 C 5.629581 2.405208 3.562448 5.053947 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875365 23 C 1.715912 6.063441 7.091481 4.511563 5.438196 24 C 2.544903 6.217064 6.698502 4.942608 5.918345 25 C 3.991265 7.245474 7.752229 6.396092 7.374556 26 C 4.710633 8.116013 9.087006 7.369069 8.333689 27 C 6.084305 9.204579 10.130043 8.698924 9.670230 28 C 6.771846 9.514523 10.021814 9.166199 10.145847 29 C 6.299674 8.790240 8.834027 8.411507 9.381958 30 C 4.983756 7.644031 7.621978 7.028217 7.998079 31 C 8.202167 10.775399 11.278857 10.592571 11.572156 32 H 7.343925 6.962237 5.486167 4.580629 3.628358 33 H 7.404247 7.239270 2.698345 4.914017 4.560561 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247377 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281361 6.152030 38 H 4.437069 8.114451 9.422852 7.231052 8.163047 39 H 6.782660 9.960923 11.144153 9.495263 10.453878 40 H 7.123322 9.272120 8.975381 9.023989 9.976789 41 H 4.913297 7.227395 6.696765 6.570994 7.513783 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235670 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483345 2.898640 2.443800 3.775277 11.366480 15 C 4.980079 3.824383 3.323742 3.617466 10.991853 16 C 5.603725 4.330735 4.245944 4.051070 11.169170 17 C 6.216201 5.305014 5.188445 4.849303 11.420428 18 C 6.505452 5.979313 5.563673 5.113697 11.275425 19 C 5.742624 5.452288 4.777917 5.061771 11.472118 20 C 4.829476 4.354599 3.568260 4.541839 11.492222 21 C 5.804796 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569952 7.249919 1.377109 6.862206 25 C 10.647263 8.982169 8.575227 2.457228 5.387853 26 C 11.821387 10.040872 9.745069 3.741904 4.827104 27 C 13.057289 11.340515 10.975686 4.876791 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212573 10.805529 10.180400 4.217098 3.508166 30 C 10.884720 9.434447 8.843251 2.833003 4.829710 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522016 34 H 5.889413 4.294804 4.493373 4.148695 11.268030 35 H 7.551657 7.062986 6.644056 5.529818 11.009373 36 H 6.067869 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012589 8.053841 3.344276 7.738804 38 H 11.857953 9.953868 9.800530 4.101632 5.628009 39 H 13.965012 12.177799 11.881991 5.842636 3.485584 40 H 12.535098 11.281362 10.550636 4.846353 3.489158 41 H 10.109798 8.807366 8.109436 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109478 43 H 4.152503 2.770318 2.082225 5.049821 12.329923 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610199 1.516141 0.000000 15 C 4.748503 4.147524 2.688463 1.558146 0.000000 16 C 5.153486 5.059484 3.900182 2.590438 1.483726 17 C 5.908325 5.761679 4.991183 3.821418 2.455346 18 C 6.492113 5.910997 5.304214 4.363910 2.818570 19 C 5.941257 4.987335 4.491116 3.864086 2.422902 20 C 4.984036 3.929954 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791495 4.901590 24 C 8.812060 8.385776 6.017397 4.834619 4.750667 25 C 10.215644 9.658085 7.288915 6.184712 5.986745 26 C 11.294782 10.882613 8.483282 7.339632 7.202432 27 C 12.588224 12.072724 9.678466 8.584247 8.376423 28 C 12.910125 12.179154 9.842124 8.843019 8.525799 29 C 11.985291 11.105001 8.839457 7.917173 7.532840 30 C 10.620929 9.802409 7.515891 6.549923 6.205112 31 C 14.307710 13.514889 11.197310 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883739 4.047591 4.417642 34 H 5.199853 5.465488 4.172770 2.767811 2.221938 35 H 7.560446 6.962910 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601438 7.405141 7.374354 39 H 13.435903 13.013457 10.601821 9.482848 9.313181 40 H 12.418662 11.381292 9.209834 8.389561 7.931420 41 H 9.949248 8.987081 6.786389 5.912696 5.499336 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647741 22 C 3.128122 4.172699 4.686530 4.607344 3.886697 23 C 4.790083 5.656432 6.386697 6.666197 6.162330 24 C 4.884363 5.635032 6.061662 6.220489 5.790630 25 C 6.137220 6.716037 6.954549 7.133716 6.849808 26 C 7.198888 7.755541 8.104103 8.401491 8.147734 27 C 8.404931 8.860956 9.076058 9.369884 9.205006 28 C 8.695297 9.062516 9.054521 9.247624 9.157038 29 C 7.845664 8.196708 8.046592 8.117292 8.028827 30 C 6.539372 6.989602 6.936509 6.983320 6.796681 31 C 10.057141 10.353661 10.262104 10.457771 10.434412 32 H 5.712754 6.406061 7.117413 6.712059 5.849989 33 H 5.494582 6.094568 5.990106 4.894996 3.895452 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720656 37 H 5.621164 6.436071 7.254279 7.636089 7.173251 38 H 7.241267 7.862685 8.394027 8.766174 8.459472 39 H 9.260105 9.711674 9.997718 10.355031 10.196842 40 H 8.343262 8.613530 8.285578 8.266341 8.245377 41 H 5.996334 6.431481 6.234531 6.137921 5.939559 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014045 6.459856 8.786277 8.610980 9.787374 34 H 2.967343 3.102829 4.351223 4.743596 6.085923 35 H 4.877096 5.313052 6.774168 6.362231 7.073211 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729307 2.737258 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028471 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072758 12.192599 12.176362 11.025970 9.778861 34 H 7.005852 8.283811 8.744250 8.033600 6.708515 35 H 8.162880 9.021136 8.927839 7.947496 6.962992 36 H 6.255244 7.311947 7.287597 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728027 9.736732 8.631447 7.368796 43 H 8.446354 9.647105 9.872860 8.940224 7.632272 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136865 5.622685 6.053742 0.000000 35 H 10.050447 8.158385 6.985642 4.186687 0.000000 36 H 8.601265 6.922395 4.898860 3.975930 5.121001 37 H 6.633198 9.729433 9.759407 5.055985 7.586254 38 H 4.580810 11.775665 11.291997 6.888587 8.508603 39 H 2.671459 14.060661 13.174304 9.059530 9.920927 40 H 2.672927 13.270475 11.201642 8.650034 8.128309 41 H 4.597317 10.792741 8.889355 6.311407 6.307658 42 H 11.037762 5.196472 2.577769 4.780638 6.213937 43 H 11.225321 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619233 2.249336 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293529 0.000000 41 H 4.081673 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872158 10.704129 8.879263 43 H 3.184677 6.905692 8.509019 10.529485 9.356927 41 42 43 41 H 0.000000 42 H 6.531921 0.000000 43 H 6.980888 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429114075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2348 1827. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000688 0.000000102 -0.000000223 2 9 0.000000325 0.000001175 -0.000000164 3 9 0.000000977 -0.000000182 0.000000204 4 8 -0.000000444 -0.000000108 -0.000000057 5 1 -0.000000407 -0.000000126 -0.000000123 6 7 0.000000206 -0.000000483 0.000000203 7 7 -0.000000141 -0.000000471 -0.000000019 8 7 0.000000103 -0.000000480 0.000000274 9 7 -0.000000085 -0.000000117 -0.000000003 10 7 0.000000030 0.000000010 -0.000000134 11 6 0.000000008 -0.000000223 0.000000005 12 6 0.000000337 -0.000000552 0.000000053 13 6 0.000000006 -0.000000617 0.000000167 14 6 -0.000000027 -0.000000203 0.000000039 15 6 0.000000276 -0.000000076 0.000000111 16 6 0.000000049 0.000000509 -0.000000113 17 6 0.000000405 0.000000932 -0.000000089 18 6 0.000000825 0.000000702 0.000000089 19 6 0.000000665 0.000000407 0.000000155 20 6 0.000000550 0.000000094 0.000000218 21 6 0.000000044 -0.000000219 0.000000038 22 6 -0.000000207 -0.000000025 -0.000000015 23 6 -0.000000721 0.000000169 -0.000000231 24 6 -0.000000361 0.000000096 -0.000000113 25 6 -0.000000314 0.000000051 -0.000000090 26 6 -0.000000512 0.000000163 -0.000000260 27 6 -0.000000514 -0.000000063 -0.000000219 28 6 -0.000000114 0.000000010 -0.000000185 29 6 0.000000196 0.000000081 -0.000000144 30 6 0.000000005 -0.000000100 -0.000000043 31 6 -0.000000216 0.000000265 0.000000432 32 1 -0.000000206 -0.000000163 0.000000003 33 1 0.000000625 -0.000000672 0.000000341 34 1 -0.000000165 0.000000535 -0.000000159 35 1 0.000001003 0.000000909 0.000000032 36 1 0.000000263 -0.000000372 0.000000150 37 1 -0.000000968 0.000000273 -0.000000320 38 1 -0.000000833 0.000000255 -0.000000261 39 1 -0.000000716 0.000000242 -0.000000185 40 1 0.000000367 -0.000000090 0.000000163 41 1 0.000000222 -0.000000129 0.000000103 42 1 0.000000327 -0.000000679 0.000000242 43 1 -0.000000173 -0.000000827 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000064 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 60 DE= 2.59D-11 DEPred=-5.71D-12 R=-4.54D+00 Trust test=-4.54D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00179 0.00305 0.00805 0.01113 Eigenvalues --- 0.01343 0.01475 0.01564 0.01689 0.01808 Eigenvalues --- 0.01891 0.01910 0.02021 0.02092 0.02097 Eigenvalues --- 0.02121 0.02170 0.02180 0.02207 0.02211 Eigenvalues --- 0.02225 0.02233 0.02246 0.02248 0.02397 Eigenvalues --- 0.02462 0.02517 0.02549 0.02563 0.02621 Eigenvalues --- 0.02878 0.03755 0.04396 0.05249 0.05692 Eigenvalues --- 0.05884 0.05908 0.06539 0.06675 0.07502 Eigenvalues --- 0.08257 0.08443 0.09294 0.10482 0.12232 Eigenvalues --- 0.13179 0.14125 0.15814 0.15890 0.15996 Eigenvalues --- 0.16001 0.16003 0.16018 0.16024 0.16053 Eigenvalues --- 0.16514 0.17762 0.19249 0.19432 0.21118 Eigenvalues --- 0.22017 0.22604 0.22684 0.22927 0.23879 Eigenvalues --- 0.23887 0.24215 0.24333 0.24492 0.24997 Eigenvalues --- 0.25045 0.25599 0.25906 0.26934 0.28062 Eigenvalues --- 0.29259 0.30117 0.30897 0.31885 0.32849 Eigenvalues --- 0.33230 0.34230 0.34401 0.34971 0.35028 Eigenvalues --- 0.35270 0.35331 0.35361 0.35437 0.35448 Eigenvalues --- 0.35476 0.35635 0.35643 0.35771 0.35880 Eigenvalues --- 0.35978 0.36205 0.36659 0.40342 0.42360 Eigenvalues --- 0.42686 0.42813 0.44633 0.46070 0.46334 Eigenvalues --- 0.46906 0.47856 0.48724 0.48999 0.49487 Eigenvalues --- 0.51216 0.51427 0.52045 0.52752 0.53497 Eigenvalues --- 0.54526 0.56433 0.57222 0.58959 0.60735 Eigenvalues --- 0.64857 0.67914 1.32150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.46528701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38079 0.61921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04835 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 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0.00000 2.12208 A59 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 -0.00000 0.00000 0.00000 2.10931 A62 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 -0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 -0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 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0.00000 0.00000 3.06644 D55 -2.46765 -0.00000 -0.00000 0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 0.00000 -0.00000 1.25108 D58 -2.04749 -0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 -0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 -0.00000 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0.00000 0.00473 D91 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 0.00000 -0.00000 0.00000 -0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 -0.00000 0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.598686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298331 7.287580 2 9 0 -1.138052 7.910603 3.752475 3 9 0 3.818702 9.714057 3.890306 4 8 0 3.131783 5.688419 4.876421 5 1 0 3.392926 5.428574 3.966926 6 7 0 5.362002 7.361399 0.982703 7 7 0 4.546645 5.968692 2.548569 8 7 0 5.013005 7.103277 3.124366 9 7 0 2.002967 7.549956 8.467924 10 7 0 -0.396947 9.351705 15.462533 11 6 0 4.776045 6.175414 1.265682 12 6 0 5.488614 7.918865 2.171545 13 6 0 4.923095 7.276423 4.564229 14 6 0 3.513663 7.003136 5.051567 15 6 0 2.371913 8.053207 4.904684 16 6 0 1.031612 7.535124 4.535058 17 6 0 0.075982 8.370251 4.094184 18 6 0 0.272291 9.802975 4.216034 19 6 0 1.549444 10.217255 4.189915 20 6 0 2.586982 9.407348 4.364594 21 6 0 3.010214 7.632038 6.282843 22 6 0 2.259041 6.940577 7.350211 23 6 0 1.041816 5.497513 8.870141 24 6 0 1.310588 6.747814 9.347474 25 6 0 0.937084 7.290386 10.666671 26 6 0 0.276740 6.508455 11.620267 27 6 0 -0.068612 7.033696 12.852571 28 6 0 0.244922 8.362049 13.155126 29 6 0 0.905535 9.152213 12.211229 30 6 0 1.246188 8.617261 10.980703 31 6 0 -0.110373 8.910292 14.432076 32 1 0 4.511027 5.444713 0.515178 33 1 0 5.902961 8.892655 2.386246 34 1 0 0.828068 6.477939 4.636202 35 1 0 -0.575442 10.420236 4.506587 36 1 0 3.610387 8.438038 6.691619 37 1 0 0.516735 4.688294 9.354597 38 1 0 0.028951 5.475483 11.404453 39 1 0 -0.579891 6.420408 13.585479 40 1 0 1.148327 10.182090 12.446441 41 1 0 1.757857 9.222423 10.243088 42 1 0 5.251700 8.282819 4.804686 43 1 0 5.584094 6.553593 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741255 5.170707 4.307264 0.981273 0.000000 6 N 7.589864 7.086887 4.046100 4.788923 4.064316 7 N 5.581874 6.126678 4.044492 2.738482 1.906445 8 N 5.633504 6.235527 2.971396 2.934369 2.477740 9 N 2.563391 5.677282 5.379110 4.199814 5.166356 10 N 9.356828 11.821652 12.321503 11.744673 12.724114 11 C 6.830275 6.646170 4.508565 3.997275 3.125302 12 C 6.898488 6.812644 2.994237 4.224441 3.717103 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817369 3.214985 17 C 4.710568 1.342356 3.981876 4.140294 4.435287 18 C 5.629579 2.405208 3.562448 5.053946 5.379201 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355048 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438197 24 C 2.544903 6.217067 6.698501 4.942608 5.918346 25 C 3.991264 7.245479 7.752228 6.396092 7.374556 26 C 4.710633 8.116021 9.087006 7.369069 8.333689 27 C 6.084305 9.204587 10.130042 8.698923 9.670230 28 C 6.771846 9.514529 10.021812 9.166199 10.145847 29 C 6.299674 8.790243 8.834024 8.411507 9.381958 30 C 4.983756 7.644033 7.621976 7.028217 7.998079 31 C 8.202167 10.775406 11.278856 10.592571 11.572157 32 H 7.343925 6.962241 5.486173 4.580628 3.628357 33 H 7.404245 7.239259 2.698339 4.914014 4.560558 34 H 3.022843 2.588267 4.469084 2.447070 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281361 6.152030 38 H 4.437069 8.114461 9.422852 7.231052 8.163047 39 H 6.782660 9.960934 11.144153 9.495263 10.453878 40 H 7.123322 9.272121 8.975378 9.023989 9.976789 41 H 4.913297 7.227394 6.696762 6.570994 7.513784 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709624 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483343 2.898642 2.443800 3.775277 11.366480 15 C 4.980077 3.824387 3.323743 3.617467 10.991854 16 C 5.603721 4.330740 4.245943 4.051072 11.169174 17 C 6.216196 5.305020 5.188445 4.849305 11.420433 18 C 6.505450 5.979320 5.563674 5.113698 11.275428 19 C 5.742624 5.452295 4.777919 5.061771 11.472119 20 C 4.829475 4.354605 3.568262 4.541838 11.492222 21 C 5.804794 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046638 1.298538 8.870039 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387854 26 C 11.821386 10.040872 9.745068 3.741904 4.827104 27 C 13.057287 11.340516 10.975685 4.876791 3.506118 28 C 13.242118 11.693247 11.177445 5.071496 2.591436 29 C 12.212572 10.805530 10.180400 4.217098 3.508166 30 C 10.884719 9.434448 8.843251 2.833003 4.829711 31 C 14.602451 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522013 34 H 5.889407 4.294806 4.493372 4.148699 11.268035 35 H 7.551654 7.062992 6.644057 5.529818 11.009376 36 H 6.067868 4.913157 4.058844 2.554946 9.686199 37 H 10.035473 8.012590 8.053841 3.344276 7.738805 38 H 11.857951 9.953868 9.800529 4.101631 5.628009 39 H 13.965011 12.177799 11.881990 5.842636 3.485584 40 H 12.535097 11.281363 10.550636 4.846353 3.489158 41 H 10.109797 8.807367 8.109437 2.451210 5.648230 42 H 3.933032 3.307923 2.066826 4.950825 12.109477 43 H 4.152504 2.770316 2.082224 5.049820 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147520 2.688463 1.558146 0.000000 16 C 5.153486 5.059479 3.900182 2.590438 1.483726 17 C 5.908327 5.761673 4.991183 3.821418 2.455346 18 C 6.492117 5.910992 5.304214 4.363910 2.818570 19 C 5.941261 4.987332 4.491116 3.864087 2.422902 20 C 4.984040 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017397 4.834619 4.750668 25 C 10.215644 9.658083 7.288914 6.184712 5.986746 26 C 11.294782 10.882611 8.483281 7.339631 7.202434 27 C 12.588224 12.072722 9.678465 8.584247 8.376424 28 C 12.910125 12.179153 9.842123 8.843018 8.525800 29 C 11.985291 11.105000 8.839456 7.917173 7.532840 30 C 10.620929 9.802407 7.515891 6.549923 6.205112 31 C 14.307710 13.514888 11.197309 10.235469 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199852 5.465482 4.172769 2.767811 2.221938 35 H 7.560450 6.962906 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732027 5.879290 38 H 11.216929 11.001120 8.601436 7.405140 7.374357 39 H 13.435903 13.013455 10.601819 9.482848 9.313184 40 H 12.418663 11.381290 9.209834 8.389561 7.931419 41 H 9.949249 8.987080 6.786389 5.912696 5.499335 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128123 4.172700 4.686530 4.607343 3.886697 23 C 4.790084 5.656432 6.386696 6.666196 6.162329 24 C 4.884365 5.635034 6.061662 6.220489 5.790630 25 C 6.137223 6.716040 6.954551 7.133716 6.849808 26 C 7.198893 7.755547 8.104107 8.401493 8.147735 27 C 8.404936 8.860962 9.076062 9.369886 9.205007 28 C 8.695300 9.062521 9.054523 9.247625 9.157038 29 C 7.845666 8.196710 8.046592 8.117291 8.028826 30 C 6.539373 6.989602 6.936508 6.983318 6.796680 31 C 10.057145 10.353665 10.262107 10.457772 10.434413 32 H 5.712757 6.406065 7.117420 6.712066 5.849994 33 H 5.494573 6.094558 5.990096 4.894988 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374295 3.697515 2.720655 37 H 5.621164 6.436071 7.254278 7.636087 7.173250 38 H 7.241273 7.862693 8.394032 8.766177 8.459474 39 H 9.260111 9.711681 9.997724 10.355034 10.196843 40 H 8.343263 8.613530 8.285577 8.266338 8.245375 41 H 5.996333 6.431479 6.234527 6.137917 5.939556 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723129 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046747 9.484215 10.919358 33 H 5.014042 6.459854 8.786275 8.610977 9.787372 34 H 2.967344 3.102831 4.351225 4.743599 6.085927 35 H 4.877096 5.313052 6.774166 6.362231 7.073212 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061717 6.028472 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072755 12.192596 12.176359 11.025967 9.778858 34 H 7.005858 8.283817 8.744254 8.033603 6.708517 35 H 8.162884 9.021141 8.927841 7.947496 6.962990 36 H 6.255243 7.311946 7.287596 6.188083 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728026 9.736732 8.631447 7.368796 43 H 8.446352 9.647102 9.872857 8.940222 7.632271 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136871 5.622685 6.053734 0.000000 35 H 10.050450 8.158391 6.985633 4.186687 0.000000 36 H 8.601265 6.922396 4.898858 3.975930 5.121000 37 H 6.633199 9.729433 9.759405 5.055987 7.586251 38 H 4.580810 11.775664 11.291994 6.888594 8.508609 39 H 2.671459 14.060661 13.174301 9.059537 9.920934 40 H 2.672927 13.270476 11.201639 8.650037 8.128307 41 H 4.597318 10.792741 8.889353 6.311407 6.307653 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225318 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249336 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293530 0.000000 41 H 4.081673 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872157 10.704128 8.879263 43 H 3.184677 6.905693 8.509016 10.529482 9.356927 41 42 43 41 H 0.000000 42 H 6.531922 0.000000 43 H 6.980889 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428121974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1199 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2227 166. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000645 0.000000110 -0.000000207 2 9 0.000000257 0.000001162 -0.000000173 3 9 0.000000755 -0.000000240 0.000000252 4 8 -0.000000403 -0.000000121 -0.000000096 5 1 -0.000000447 -0.000000113 -0.000000087 6 7 0.000000318 -0.000000451 0.000000172 7 7 -0.000000251 -0.000000287 0.000000011 8 7 0.000000094 -0.000000521 0.000000114 9 7 -0.000000116 -0.000000054 -0.000000032 10 7 -0.000000040 0.000000095 0.000000049 11 6 -0.000000085 -0.000000308 0.000000056 12 6 0.000000409 -0.000000576 0.000000259 13 6 0.000000058 -0.000000586 0.000000141 14 6 -0.000000064 -0.000000231 0.000000043 15 6 0.000000267 0.000000099 0.000000032 16 6 0.000000133 0.000000504 -0.000000065 17 6 0.000000390 0.000000777 -0.000000040 18 6 0.000000771 0.000000742 0.000000033 19 6 0.000000958 0.000000387 0.000000162 20 6 0.000000655 0.000000062 0.000000182 21 6 0.000000050 -0.000000184 0.000000044 22 6 -0.000000209 -0.000000071 -0.000000045 23 6 -0.000000697 0.000000150 -0.000000235 24 6 -0.000000379 0.000000045 -0.000000117 25 6 -0.000000307 0.000000063 -0.000000087 26 6 -0.000000611 0.000000182 -0.000000159 27 6 -0.000000502 0.000000300 -0.000000134 28 6 -0.000000171 0.000000078 -0.000000011 29 6 0.000000073 -0.000000116 0.000000151 30 6 0.000000056 -0.000000034 0.000000068 31 6 0.000000001 -0.000000054 -0.000000300 32 1 -0.000000231 -0.000000172 -0.000000030 33 1 0.000000650 -0.000000713 0.000000325 34 1 -0.000000176 0.000000557 -0.000000161 35 1 0.000000925 0.000000958 0.000000059 36 1 0.000000247 -0.000000394 0.000000150 37 1 -0.000000957 0.000000275 -0.000000317 38 1 -0.000000869 0.000000251 -0.000000299 39 1 -0.000000721 0.000000274 -0.000000285 40 1 0.000000403 -0.000000171 0.000000126 41 1 0.000000274 -0.000000144 0.000000097 42 1 0.000000316 -0.000000715 0.000000233 43 1 -0.000000177 -0.000000813 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000031 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 61 DE= -4.41D-11 DEPred=-7.60D-12 R= 5.81D+00 Trust test= 5.81D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00047 0.00251 0.00341 0.00793 0.01095 Eigenvalues --- 0.01321 0.01477 0.01580 0.01674 0.01808 Eigenvalues --- 0.01890 0.01916 0.02010 0.02081 0.02099 Eigenvalues --- 0.02120 0.02170 0.02179 0.02206 0.02213 Eigenvalues --- 0.02227 0.02233 0.02244 0.02249 0.02381 Eigenvalues --- 0.02441 0.02527 0.02550 0.02563 0.02619 Eigenvalues --- 0.02873 0.03771 0.04384 0.05253 0.05675 Eigenvalues --- 0.05877 0.05884 0.06498 0.06683 0.07495 Eigenvalues --- 0.08251 0.08488 0.09293 0.10542 0.12631 Eigenvalues --- 0.13185 0.14275 0.15799 0.15903 0.15996 Eigenvalues --- 0.16000 0.16003 0.16019 0.16025 0.16053 Eigenvalues --- 0.16505 0.17776 0.19278 0.19511 0.21122 Eigenvalues --- 0.22031 0.22536 0.22690 0.22937 0.23881 Eigenvalues --- 0.23957 0.24192 0.24355 0.24486 0.24995 Eigenvalues --- 0.25047 0.25630 0.25911 0.26944 0.28080 Eigenvalues --- 0.29265 0.30114 0.30841 0.31887 0.32868 Eigenvalues --- 0.33243 0.34212 0.34403 0.34979 0.35073 Eigenvalues --- 0.35299 0.35334 0.35361 0.35444 0.35453 Eigenvalues --- 0.35476 0.35623 0.35643 0.35770 0.35883 Eigenvalues --- 0.35978 0.36201 0.36602 0.40451 0.42349 Eigenvalues --- 0.42731 0.43165 0.44447 0.46059 0.46274 Eigenvalues --- 0.46914 0.47881 0.48789 0.49064 0.49652 Eigenvalues --- 0.51232 0.51519 0.52021 0.52768 0.53475 Eigenvalues --- 0.54536 0.56502 0.57162 0.58963 0.60616 Eigenvalues --- 0.64841 0.68054 1.32462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.43541114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76217 0.23783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 -0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 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3.14088 A77 3.14204 -0.00000 -0.00000 0.00000 -0.00000 3.14204 D1 0.01156 0.00000 -0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 -0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D5 -0.80114 -0.00000 -0.00000 -0.00000 -0.00000 -0.80114 D6 1.75661 0.00000 -0.00000 -0.00000 -0.00000 1.75660 D7 2.97809 -0.00000 -0.00000 -0.00000 -0.00000 2.97809 D8 -0.00872 -0.00000 0.00000 0.00000 0.00000 -0.00872 D9 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D10 0.00911 0.00000 -0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 -0.00000 -0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 -0.00000 0.00000 0.00000 0.00000 3.12697 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 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-0.00000 0.00000 0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.712819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674424 5.298328 7.287584 2 9 0 -1.138052 7.910604 3.752484 3 9 0 3.818704 9.714054 3.890306 4 8 0 3.131783 5.688418 4.876421 5 1 0 3.392920 5.428575 3.966924 6 7 0 5.362002 7.361402 0.982700 7 7 0 4.546633 5.968697 2.548564 8 7 0 5.013002 7.103278 3.124363 9 7 0 2.002969 7.549956 8.467925 10 7 0 -0.396960 9.351709 15.462527 11 6 0 4.776035 6.175420 1.265676 12 6 0 5.488619 7.918864 2.171544 13 6 0 4.923096 7.276420 4.564227 14 6 0 3.513664 7.003134 5.051567 15 6 0 2.371915 8.053206 4.904686 16 6 0 1.031612 7.535124 4.535064 17 6 0 0.075983 8.370251 4.094189 18 6 0 0.272293 9.802975 4.216037 19 6 0 1.549446 10.217255 4.189917 20 6 0 2.586984 9.407347 4.364596 21 6 0 3.010218 7.632036 6.282844 22 6 0 2.259046 6.940575 7.350212 23 6 0 1.041824 5.497510 8.870144 24 6 0 1.310592 6.747812 9.347475 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276742 6.508454 11.620267 27 6 0 -0.068614 7.033697 12.852571 28 6 0 0.244916 8.362051 13.155123 29 6 0 0.905528 9.152215 12.211226 30 6 0 1.246185 8.617262 10.980701 31 6 0 -0.110382 8.910295 14.432071 32 1 0 4.511010 5.444724 0.515171 33 1 0 5.902975 8.892649 2.386247 34 1 0 0.828068 6.477940 4.636210 35 1 0 -0.575439 10.420238 4.506591 36 1 0 3.610392 8.438035 6.691619 37 1 0 0.516745 4.688290 9.354601 38 1 0 0.028956 5.475482 11.404455 39 1 0 -0.579891 6.420409 13.585479 40 1 0 1.148317 10.182094 12.446437 41 1 0 1.757854 9.222425 10.243086 42 1 0 5.251703 8.282815 4.804685 43 1 0 5.584095 6.553588 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170703 4.307261 0.981273 0.000000 6 N 7.589866 7.086891 4.046098 4.788926 4.064319 7 N 5.581872 6.126668 4.044484 2.738481 1.906444 8 N 5.633503 6.235526 2.971392 2.934369 2.477742 9 N 2.563391 5.677277 5.379109 4.199815 5.166356 10 N 9.356828 11.821638 12.321502 11.744674 12.724113 11 C 6.830275 6.646165 4.508558 3.997276 3.125304 12 C 6.898489 6.812651 2.994239 4.224444 3.717106 13 C 4.677969 6.148059 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968256 16 C 3.604557 2.336849 3.596016 2.817368 3.214982 17 C 4.710573 1.342356 3.981876 4.140293 4.435282 18 C 5.629584 2.405208 3.562448 5.053946 5.379196 19 C 5.814379 3.568562 2.343610 4.846178 5.136105 20 C 5.124516 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042310 4.700604 2.906752 3.875365 23 C 1.715912 6.063443 7.091481 4.511563 5.438196 24 C 2.544903 6.217063 6.698501 4.942608 5.918345 25 C 3.991265 7.245471 7.752227 6.396092 7.374556 26 C 4.710633 8.116014 9.087005 7.369069 8.333689 27 C 6.084305 9.204578 10.130042 8.698924 9.670230 28 C 6.771846 9.514517 10.021812 9.166199 10.145847 29 C 6.299675 8.790230 8.834024 8.411508 9.381958 30 C 4.983756 7.644022 7.621976 7.028217 7.998079 31 C 8.202167 10.775392 11.278855 10.592572 11.572157 32 H 7.343925 6.962231 5.486165 4.580629 3.628358 33 H 7.404248 7.239273 2.698348 4.914018 4.560562 34 H 3.022845 2.588267 4.469084 2.447070 2.850891 35 H 6.247380 2.680200 4.492994 6.022490 6.399673 36 H 3.736430 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671235 8.125254 5.281360 6.152029 38 H 4.437069 8.114456 9.422852 7.231051 8.163047 39 H 6.782660 9.960925 11.144152 9.495263 10.453878 40 H 7.123322 9.272107 8.975378 9.023990 9.976789 41 H 4.913297 7.227383 6.696762 6.570995 7.513784 42 H 5.279098 6.486497 2.222166 3.351135 3.507650 43 H 4.676412 6.979385 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149267 0.000000 10 N 15.709626 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882706 12.303770 14 C 4.483345 2.898639 2.443800 3.775277 11.366480 15 C 4.980079 3.824381 3.323742 3.617465 10.991850 16 C 5.603725 4.330732 4.245943 4.051068 11.169165 17 C 6.216200 5.305010 5.188443 4.849301 11.420422 18 C 6.505451 5.979309 5.563672 5.113696 11.275419 19 C 5.742623 5.452285 4.777916 5.061770 11.472114 20 C 4.829475 4.354596 3.568260 4.541837 11.492219 21 C 5.804796 4.367163 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243485 7.166781 2.301763 7.770744 24 C 9.314498 7.569952 7.249919 1.377109 6.862206 25 C 10.647264 8.982169 8.575227 2.457228 5.387853 26 C 11.821388 10.040872 9.745069 3.741904 4.827104 27 C 13.057289 11.340515 10.975686 4.876791 3.506118 28 C 13.242120 11.693246 11.177446 5.071496 2.591436 29 C 12.212574 10.805530 10.180402 4.217098 3.508166 30 C 10.884721 9.434447 8.843252 2.833003 4.829710 31 C 14.602453 13.098036 12.545065 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348447 14.522018 34 H 5.889414 4.294801 4.493373 4.148693 11.268025 35 H 7.551655 7.062981 6.644054 5.529817 11.009366 36 H 6.067869 4.913154 4.058844 2.554948 9.686201 37 H 10.035475 8.012589 8.053841 3.344276 7.738804 38 H 11.857953 9.953868 9.800529 4.101631 5.628009 39 H 13.965013 12.177799 11.881991 5.842636 3.485584 40 H 12.535098 11.281363 10.550638 4.846353 3.489158 41 H 10.109799 8.807366 8.109439 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109480 43 H 4.152503 2.770319 2.082225 5.049823 12.329928 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748502 4.147525 2.688463 1.558146 0.000000 16 C 5.153483 5.059485 3.900182 2.590438 1.483725 17 C 5.908321 5.761679 4.991182 3.821418 2.455346 18 C 6.492109 5.910997 5.304213 4.363910 2.818570 19 C 5.941253 4.987336 4.491116 3.864087 2.422902 20 C 4.984034 3.929955 3.168299 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471400 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063804 4.791495 4.901590 24 C 8.812060 8.385777 6.017397 4.834619 4.750666 25 C 10.215644 9.658086 7.288916 6.184712 5.986744 26 C 11.294782 10.882613 8.483282 7.339631 7.202432 27 C 12.588224 12.072725 9.678467 8.584247 8.376422 28 C 12.910125 12.179156 9.842126 8.843019 8.525797 29 C 11.985291 11.105003 8.839460 7.917174 7.532837 30 C 10.620929 9.802410 7.515894 6.549924 6.205109 31 C 14.307710 13.514891 11.197312 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883739 4.047592 4.417645 34 H 5.199852 5.465490 4.172769 2.767811 2.221938 35 H 7.560442 6.962910 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314099 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601436 7.405140 7.374355 39 H 13.435903 13.013458 10.601821 9.482848 9.313181 40 H 12.418662 11.381294 9.209838 8.389562 7.931415 41 H 9.949248 8.987083 6.786393 5.912697 5.499332 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128121 4.172700 4.686531 4.607345 3.886697 23 C 4.790083 5.656433 6.386699 6.666198 6.162330 24 C 4.884362 5.635031 6.061661 6.220489 5.790629 25 C 6.137218 6.716035 6.954547 7.133715 6.849806 26 C 7.198888 7.755542 8.104104 8.401492 8.147734 27 C 8.404930 8.860955 9.076058 9.369884 9.205006 28 C 8.695293 9.062512 9.054516 9.247621 9.157035 29 C 7.845658 8.196700 8.046584 8.117286 8.028823 30 C 6.539366 6.989594 6.936502 6.983315 6.796677 31 C 10.057137 10.353655 10.262098 10.457767 10.434410 32 H 5.712751 6.406056 7.117408 6.712054 5.849986 33 H 5.494584 6.094571 5.990109 4.894999 3.895455 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621164 6.436073 7.254281 7.636090 7.173251 38 H 7.241270 7.862690 8.394032 8.766177 8.459474 39 H 9.260105 9.711675 9.997720 10.355032 10.196842 40 H 8.343254 8.613519 8.285567 8.266332 8.245371 41 H 5.996326 6.431471 6.234520 6.137912 5.939554 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484214 10.919357 33 H 5.014046 6.459857 8.786278 8.610981 9.787376 34 H 2.967342 3.102828 4.351223 4.743594 6.085920 35 H 4.877097 5.313053 6.774170 6.362230 7.073209 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729307 2.737258 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.346000 43 H 3.050945 4.061718 6.028471 6.063865 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655722 12.788381 11.412773 33 H 11.072759 12.192600 12.176364 11.025972 9.778863 34 H 7.005851 8.283809 8.744245 8.033594 6.708509 35 H 8.162882 9.021136 8.927833 7.947486 6.962983 36 H 6.255244 7.311947 7.287598 6.188086 4.900798 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728028 9.736734 8.631450 7.368799 43 H 8.446355 9.647107 9.872864 8.940230 7.632277 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136861 5.622683 6.053745 0.000000 35 H 10.050440 8.158379 6.985645 4.186687 0.000000 36 H 8.601267 6.922394 4.898861 3.975929 5.121001 37 H 6.633198 9.729433 9.759408 5.055985 7.586256 38 H 4.580810 11.775664 11.291997 6.888589 8.508609 39 H 2.671459 14.060661 13.174305 9.059530 9.920930 40 H 2.672927 13.270474 11.201645 8.650027 8.128296 41 H 4.597318 10.792739 8.889358 6.311399 6.307644 42 H 11.037764 5.196472 2.577769 4.780639 6.213937 43 H 11.225325 4.789995 3.559138 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619232 2.249336 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497806 6.335630 4.948827 4.293529 0.000000 41 H 4.081676 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872157 10.704129 8.879268 43 H 3.184678 6.905692 8.509017 10.529486 9.356935 41 42 43 41 H 0.000000 42 H 6.531925 0.000000 43 H 6.980896 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429899997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2119 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1770 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000690 0.000000126 -0.000000203 2 9 0.000000341 0.000001189 -0.000000169 3 9 0.000000867 -0.000000210 0.000000241 4 8 -0.000000427 -0.000000121 -0.000000059 5 1 -0.000000413 -0.000000124 -0.000000108 6 7 0.000000238 -0.000000396 0.000000249 7 7 -0.000000088 -0.000000475 0.000000002 8 7 0.000000090 -0.000000439 0.000000148 9 7 -0.000000046 -0.000000084 -0.000000038 10 7 -0.000000013 0.000000089 0.000000067 11 6 -0.000000008 -0.000000301 0.000000064 12 6 0.000000303 -0.000000537 0.000000096 13 6 0.000000046 -0.000000623 0.000000137 14 6 -0.000000079 -0.000000229 0.000000041 15 6 0.000000313 0.000000051 0.000000070 16 6 0.000000063 0.000000514 -0.000000105 17 6 0.000000329 0.000000804 -0.000000093 18 6 0.000000807 0.000000750 0.000000070 19 6 0.000000878 0.000000331 0.000000191 20 6 0.000000544 0.000000125 0.000000173 21 6 0.000000047 -0.000000199 0.000000092 22 6 -0.000000216 -0.000000034 -0.000000047 23 6 -0.000000733 0.000000148 -0.000000260 24 6 -0.000000380 0.000000039 -0.000000116 25 6 -0.000000317 0.000000061 -0.000000103 26 6 -0.000000627 0.000000159 -0.000000145 27 6 -0.000000488 0.000000309 -0.000000135 28 6 -0.000000162 0.000000084 0.000000008 29 6 0.000000074 -0.000000132 0.000000147 30 6 0.000000049 0.000000003 0.000000065 31 6 -0.000000014 -0.000000049 -0.000000303 32 1 -0.000000194 -0.000000188 -0.000000016 33 1 0.000000599 -0.000000693 0.000000329 34 1 -0.000000166 0.000000527 -0.000000172 35 1 0.000000946 0.000000941 0.000000054 36 1 0.000000252 -0.000000391 0.000000144 37 1 -0.000000966 0.000000279 -0.000000313 38 1 -0.000000870 0.000000250 -0.000000303 39 1 -0.000000713 0.000000262 -0.000000286 40 1 0.000000415 -0.000000169 0.000000122 41 1 0.000000270 -0.000000146 0.000000090 42 1 0.000000320 -0.000000684 0.000000241 43 1 -0.000000180 -0.000000817 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000377 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 0.000000059 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 62 DE= 1.77D-11 DEPred=-2.71D-12 R=-6.54D+00 Trust test=-6.54D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00040 0.00229 0.00344 0.00797 0.01089 Eigenvalues --- 0.01359 0.01475 0.01574 0.01682 0.01809 Eigenvalues --- 0.01892 0.01912 0.02016 0.02096 0.02099 Eigenvalues --- 0.02121 0.02170 0.02178 0.02198 0.02208 Eigenvalues --- 0.02215 0.02232 0.02242 0.02247 0.02396 Eigenvalues --- 0.02472 0.02521 0.02554 0.02563 0.02621 Eigenvalues --- 0.02898 0.03767 0.04353 0.05264 0.05682 Eigenvalues --- 0.05885 0.05893 0.06568 0.06674 0.07513 Eigenvalues --- 0.08235 0.08431 0.09294 0.10513 0.12340 Eigenvalues --- 0.13196 0.14097 0.15808 0.15879 0.15997 Eigenvalues --- 0.16000 0.16004 0.16018 0.16023 0.16054 Eigenvalues --- 0.16503 0.17782 0.19286 0.19454 0.21126 Eigenvalues --- 0.22016 0.22620 0.22698 0.22927 0.23885 Eigenvalues --- 0.23904 0.24163 0.24336 0.24475 0.24999 Eigenvalues --- 0.25044 0.25613 0.25903 0.26963 0.28068 Eigenvalues --- 0.29251 0.30130 0.30865 0.31888 0.32846 Eigenvalues --- 0.33227 0.34196 0.34402 0.34974 0.35046 Eigenvalues --- 0.35291 0.35336 0.35361 0.35443 0.35450 Eigenvalues --- 0.35476 0.35627 0.35644 0.35767 0.35881 Eigenvalues --- 0.35979 0.36200 0.36627 0.40599 0.42251 Eigenvalues --- 0.42695 0.42837 0.44396 0.46060 0.46265 Eigenvalues --- 0.46902 0.47857 0.48732 0.48991 0.49482 Eigenvalues --- 0.51227 0.51430 0.52052 0.52739 0.53500 Eigenvalues --- 0.54520 0.56448 0.57155 0.58998 0.60667 Eigenvalues --- 0.64854 0.67791 1.32330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.73440625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 3.95202961D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013543 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 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 0.00000 0.00000 2.15438 A47 1.93370 -0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93570 -0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 -0.00000 0.00000 -0.00000 -0.00000 1.98956 A50 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93504 A53 2.10160 0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 -0.00000 0.00000 0.00000 0.00000 2.24654 A55 1.99235 -0.00000 0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07343 A61 2.10931 -0.00000 0.00000 0.00000 0.00000 2.10932 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00001 0.00001 3.12971 D3 -0.01056 -0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 0.00000 0.00000 0.00002 0.00002 3.13528 D5 -0.80114 0.00000 0.00000 0.00003 0.00003 -0.80111 D6 1.75660 -0.00000 0.00000 0.00004 0.00004 1.75664 D7 2.97809 0.00000 0.00000 0.00003 0.00003 2.97812 D8 -0.00872 0.00000 0.00000 -0.00000 -0.00000 -0.00872 D9 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00000 -0.00000 -3.12449 D12 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D13 3.12697 0.00000 0.00000 -0.00001 -0.00001 3.12696 D14 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 0.00000 0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 -0.00000 0.00000 0.00002 0.00002 -3.13026 D19 0.00368 -0.00000 0.00000 0.00002 0.00002 0.00370 D20 -0.88752 -0.00000 0.00000 -0.00004 -0.00004 -0.88756 D21 -3.03919 -0.00000 0.00000 -0.00004 -0.00004 -3.03924 D22 1.17155 -0.00000 0.00000 -0.00004 -0.00004 1.17151 D23 2.23418 -0.00000 0.00000 -0.00006 -0.00006 2.23412 D24 0.08250 -0.00000 0.00000 -0.00006 -0.00006 0.08244 D25 -1.98993 -0.00000 0.00000 -0.00006 -0.00006 -1.98999 D26 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D27 -3.12877 -0.00000 0.00000 -0.00001 -0.00001 -3.12878 D28 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D29 -3.13917 -0.00000 0.00000 -0.00001 -0.00001 -3.13918 D30 1.14014 -0.00000 0.00000 -0.00001 -0.00001 1.14012 D31 -1.37352 -0.00000 0.00000 -0.00002 -0.00002 -1.37353 D32 -2.68108 -0.00000 0.00000 -0.00001 -0.00001 -2.68110 D33 -3.03255 -0.00000 0.00000 -0.00001 -0.00001 -3.03256 D34 0.73698 -0.00000 0.00000 -0.00001 -0.00001 0.73697 D35 -0.57059 -0.00000 0.00000 -0.00001 -0.00001 -0.57060 D36 -0.93417 -0.00000 0.00000 -0.00001 -0.00001 -0.93418 D37 2.83536 -0.00000 0.00000 -0.00001 -0.00001 2.83535 D38 1.52780 -0.00000 0.00000 -0.00001 -0.00001 1.52779 D39 -0.04783 -0.00000 0.00000 -0.00000 -0.00000 -0.04784 D40 -2.56729 -0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00001 0.00001 -0.06774 D43 0.09723 -0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 0.00000 0.00000 -2.35269 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00001 0.00001 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27801 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00001 0.00001 2.28572 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08181 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06643 0.00000 0.00000 -0.00001 -0.00001 3.06643 D55 -2.46765 -0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25107 D58 -2.04749 -0.00000 0.00000 -0.00001 -0.00001 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00001 -0.00001 -0.19822 D60 -2.55590 -0.00000 0.00000 -0.00001 -0.00001 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12201 -0.00000 0.00000 -0.00002 -0.00002 -0.12203 D76 2.99480 -0.00000 0.00000 -0.00002 -0.00002 2.99478 D77 1.21134 -0.00000 0.00000 -0.00002 -0.00002 1.21132 D78 -1.95503 -0.00000 0.00000 -0.00002 -0.00002 -1.95504 D79 -2.71492 -0.00000 0.00000 -0.00002 -0.00002 -2.71494 D80 0.40189 -0.00000 0.00000 -0.00001 -0.00001 0.40188 D81 0.00800 0.00000 0.00000 -0.00000 -0.00000 0.00799 D82 -3.13544 0.00000 0.00000 0.00001 0.00001 -3.13543 D83 -3.13827 -0.00000 0.00000 -0.00003 -0.00003 -3.13830 D84 0.00148 0.00000 0.00000 -0.00001 -0.00001 0.00146 D85 -3.10031 -0.00000 0.00000 -0.00020 -0.00020 -3.10051 D86 0.04141 -0.00000 0.00000 -0.00020 -0.00020 0.04121 D87 0.04321 -0.00000 0.00000 -0.00021 -0.00021 0.04300 D88 -3.09825 -0.00000 0.00000 -0.00022 -0.00022 -3.09847 D89 -3.13968 -0.00000 0.00000 -0.00001 -0.00001 -3.13970 D90 0.00473 -0.00000 0.00000 -0.00003 -0.00003 0.00470 D91 0.00178 -0.00000 0.00000 -0.00001 -0.00001 0.00177 D92 -3.13699 -0.00000 0.00000 -0.00003 -0.00003 -3.13702 D93 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D94 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00083 D95 -0.00124 0.00000 0.00000 0.00001 0.00001 -0.00123 D96 3.14087 -0.00000 0.00000 0.00001 0.00001 3.14088 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00114 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 0.00002 0.00002 3.13768 D100 -0.00248 -0.00000 0.00000 0.00001 0.00001 -0.00247 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 0.00001 0.00001 3.14012 D104 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000783 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-6.608566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298338 7.287585 2 9 0 -1.138067 7.910481 3.752432 3 9 0 3.818632 9.714083 3.890285 4 8 0 3.131819 5.688433 4.876433 5 1 0 3.392997 5.428575 3.966951 6 7 0 5.361989 7.361418 0.982710 7 7 0 4.546738 5.968682 2.548607 8 7 0 5.013021 7.103312 3.124379 9 7 0 2.002951 7.549972 8.467920 10 7 0 -0.396862 9.351686 15.462570 11 6 0 4.776118 6.175397 1.265714 12 6 0 5.488567 7.918917 2.171541 13 6 0 4.923091 7.276482 4.564238 14 6 0 3.513662 7.003161 5.051568 15 6 0 2.371883 8.053202 4.904672 16 6 0 1.031600 7.535075 4.535041 17 6 0 0.075950 8.370169 4.094147 18 6 0 0.272215 9.802901 4.215982 19 6 0 1.549356 10.217216 4.189872 20 6 0 2.586918 9.407343 4.364569 21 6 0 3.010190 7.632062 6.282836 22 6 0 2.259032 6.940592 7.350208 23 6 0 1.041829 5.497518 8.870146 24 6 0 1.310582 6.747824 9.347473 25 6 0 0.937082 7.290395 10.666672 26 6 0 0.276537 6.508532 11.620184 27 6 0 -0.068793 7.033767 12.852498 28 6 0 0.244963 8.362045 13.155145 29 6 0 0.905769 9.152144 12.211330 30 6 0 1.246400 8.617199 10.980794 31 6 0 -0.110307 8.910281 14.432105 32 1 0 4.511150 5.444662 0.515226 33 1 0 5.902847 8.892739 2.386221 34 1 0 0.828086 6.477886 4.636196 35 1 0 -0.575538 10.420141 4.506523 36 1 0 3.610342 8.438080 6.691607 37 1 0 0.516778 4.688285 9.354612 38 1 0 0.028557 5.475622 11.404293 39 1 0 -0.580230 6.420531 13.585339 40 1 0 1.148732 10.181965 12.446613 41 1 0 1.758217 9.222312 10.243241 42 1 0 5.251664 8.282892 4.804680 43 1 0 5.584108 6.553680 5.049845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218307 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844260 4.942955 4.201197 0.000000 5 H 3.741264 5.170727 4.307276 0.981274 0.000000 6 N 7.589852 7.086859 4.046106 4.788905 4.064296 7 N 5.581885 6.126727 4.044536 2.738486 1.906445 8 N 5.633508 6.235532 2.971415 2.934364 2.477730 9 N 2.563391 5.677304 5.379109 4.199816 5.166360 10 N 9.356829 11.821751 12.321506 11.744672 12.724115 11 C 6.830274 6.646193 4.508598 3.997267 3.125291 12 C 6.898477 6.812604 2.994226 4.224424 3.717083 13 C 4.677978 6.148058 2.759699 2.414129 2.472387 14 C 3.359906 4.914222 2.964909 1.380212 1.915796 15 C 3.708637 3.696996 2.424993 2.484035 2.968275 16 C 3.604541 2.336849 3.596017 2.817367 3.215006 17 C 4.710554 1.342356 3.981876 4.140291 4.435308 18 C 5.629567 2.405208 3.562449 5.053946 5.379221 19 C 5.814364 3.568560 2.343610 4.846177 5.136125 20 C 5.124508 4.060889 1.355048 3.793312 4.079027 21 C 2.870548 4.867083 3.273025 2.402177 3.219506 22 C 1.744328 5.042317 4.700604 2.906755 3.875372 23 C 1.715912 6.063442 7.091479 4.511569 5.438205 24 C 2.544903 6.217084 6.698500 4.942612 5.918352 25 C 3.991265 7.245513 7.752227 6.396095 7.374562 26 C 4.710635 8.115915 9.086987 7.369083 8.333703 27 C 6.084306 9.204518 10.130026 8.698934 9.670242 28 C 6.771848 9.514603 10.021813 9.166200 10.145850 29 C 6.299676 8.790446 8.834044 8.411498 9.381954 30 C 4.983757 7.644236 7.621997 7.028207 7.998074 31 C 8.202168 10.775495 11.278857 10.592570 11.572159 32 H 7.343926 6.962286 5.486216 4.580622 3.628350 33 H 7.404229 7.239188 2.698290 4.913993 4.560535 34 H 3.022829 2.588266 4.469085 2.447067 2.850914 35 H 6.247361 2.680202 4.492995 6.022490 6.399698 36 H 3.736432 5.609322 3.085283 3.329324 4.065478 37 H 2.446409 6.671242 8.125254 5.281366 6.152037 38 H 4.437071 8.114217 9.422820 7.231077 8.163071 39 H 6.782662 9.960782 11.144126 9.495279 10.453894 40 H 7.123323 9.272425 8.975412 9.023973 9.976779 41 H 4.913297 7.227721 6.696805 6.570975 7.513771 42 H 5.279109 6.486492 2.222163 3.351135 3.507643 43 H 4.676426 6.979386 3.801267 2.606232 2.690630 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185210 1.355108 0.000000 9 N 8.206526 6.633973 6.149265 0.000000 10 N 15.709611 14.235672 13.658440 7.611203 0.000000 11 C 1.352769 1.319530 2.090881 7.839113 15.440184 12 C 1.319146 2.198326 1.341363 7.206249 14.606251 13 C 3.609320 2.432026 1.453021 4.882699 12.303740 14 C 4.483332 2.898656 2.443801 3.775276 11.366474 15 C 4.980069 3.824429 3.323754 3.617470 10.991871 16 C 5.603703 4.330786 4.245951 4.051084 11.169220 17 C 6.216175 5.305071 5.188453 4.849324 11.420507 18 C 6.505435 5.979374 5.563688 5.113718 11.275504 19 C 5.742616 5.452347 4.777933 5.061782 11.472168 20 C 4.829472 4.354653 3.568278 4.541843 11.492244 21 C 5.804786 4.367182 3.777136 2.407460 9.941461 22 C 7.095807 5.406809 5.046639 1.298538 8.870038 23 C 9.184202 7.243497 7.166783 2.301763 7.770747 24 C 9.314486 7.569963 7.249918 1.377109 6.862207 25 C 10.647252 8.982178 8.575224 2.457228 5.387854 26 C 11.821383 10.040895 9.745088 3.741907 4.827103 27 C 13.057282 11.340533 10.975699 4.876793 3.506117 28 C 13.242106 11.693250 11.177435 5.071495 2.591436 29 C 12.212555 10.805521 10.180368 4.217093 3.508167 30 C 10.884702 9.434439 8.843220 2.832998 4.829711 31 C 14.602439 13.098038 12.545050 6.472078 1.157071 32 H 2.148586 2.100119 3.132199 8.600508 16.210383 33 H 2.146465 3.227307 2.130427 7.348420 14.521980 34 H 5.889386 4.294845 4.493376 4.148709 11.268079 35 H 7.551640 7.063047 6.644070 5.529841 11.009473 36 H 6.067864 4.913167 4.058846 2.554942 9.686184 37 H 10.035460 8.012596 8.053841 3.344276 7.738811 38 H 11.857956 9.953906 9.800572 4.101639 5.628008 39 H 13.965010 12.177825 11.882017 5.842640 3.485583 40 H 12.535074 11.281344 10.550586 4.846346 3.489158 41 H 10.109774 8.807346 8.109383 2.451199 5.648231 42 H 3.933032 3.307923 2.066827 4.950821 12.109450 43 H 4.152513 2.770298 2.082223 5.049804 12.329870 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480553 2.541158 0.000000 14 C 4.075743 3.610182 1.516141 0.000000 15 C 4.748528 4.147500 2.688466 1.558148 0.000000 16 C 5.153508 5.059449 3.900183 2.590438 1.483726 17 C 5.908353 5.761637 4.991183 3.821418 2.455347 18 C 6.492150 5.910961 5.304217 4.363912 2.818572 19 C 5.941296 4.987306 4.491119 3.864087 2.422901 20 C 4.984073 3.929930 3.168303 2.666630 1.473652 21 C 5.514697 4.809094 2.595998 1.471401 1.576112 22 C 6.628900 6.181069 3.869323 2.619496 2.689104 23 C 8.498931 8.396902 6.063807 4.791499 4.901586 24 C 8.812062 8.385762 6.017394 4.834620 4.750668 25 C 10.215647 9.658070 7.288907 6.184712 5.986750 26 C 11.294789 10.882614 8.483312 7.339642 7.202401 27 C 12.588230 12.072720 9.678484 8.584254 8.376400 28 C 12.910126 12.179134 9.842104 8.843015 8.525812 29 C 11.985288 11.104965 8.839400 7.917160 7.532888 30 C 10.620927 9.802373 7.515834 6.549909 6.205164 31 C 14.307711 13.514866 11.197284 10.235464 9.882703 32 H 1.080469 3.133793 4.463156 4.899214 5.536080 33 H 3.147856 1.079836 2.883742 4.047565 4.417593 34 H 5.199866 5.465453 4.172769 2.767810 2.221938 35 H 7.560484 6.962875 6.334101 5.356714 3.801081 36 H 5.993253 4.922220 2.756504 2.181299 2.207950 37 H 9.261952 9.314084 7.004430 5.732028 5.879289 38 H 11.216943 11.001141 8.601506 7.405163 7.374290 39 H 13.435912 13.013464 10.601861 9.482861 9.313139 40 H 12.418656 11.381241 9.209747 8.389540 7.931494 41 H 9.949241 8.987029 6.786291 5.912671 5.499429 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887877 3.187104 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753378 2.364671 1.342918 0.000000 20 C 2.439972 2.730168 2.352954 1.327760 0.000000 21 C 2.641782 3.734290 4.059671 3.632844 2.647741 22 C 3.128125 4.172706 4.686537 4.607345 3.886697 23 C 4.790081 5.656431 6.386694 6.666191 6.162326 24 C 4.884372 5.635046 6.061674 6.220493 5.790631 25 C 6.137239 6.716067 6.954576 7.133730 6.849813 26 C 7.198830 7.755460 8.104016 8.401425 8.147694 27 C 8.404895 8.860904 9.076000 9.369837 9.204977 28 C 8.695336 9.062577 9.054580 9.247660 9.157053 29 C 7.845773 8.196874 8.046767 8.117412 8.028888 30 C 6.539484 6.989770 6.936685 6.983442 6.796745 31 C 10.057187 10.353733 10.262175 10.457815 10.434432 32 H 5.712794 6.406111 7.117472 6.712117 5.850039 33 H 5.494518 6.094491 5.990028 4.894924 3.895390 34 H 1.081341 2.107192 3.397247 3.834321 3.427680 35 H 3.302621 2.190177 1.088156 2.157921 3.323708 36 H 3.480819 4.386723 4.374305 3.697522 2.720657 37 H 5.621167 6.436077 7.254282 7.636087 7.173250 38 H 7.241137 7.862498 8.393838 8.766037 8.459394 39 H 9.260027 9.711560 9.997596 10.354939 10.196787 40 H 8.343423 8.613777 8.285846 8.266530 8.245474 41 H 5.996522 6.431759 6.234832 6.138138 5.939677 42 H 4.294284 5.224987 5.239456 4.222165 2.925570 43 H 4.685455 5.878162 6.282433 5.517270 4.194776 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540254 1.474508 0.000000 26 C 6.101022 4.727542 3.028288 2.508331 1.398862 27 C 7.280011 5.975169 4.410518 3.777518 2.419809 28 C 7.443654 6.306686 5.215528 4.270787 2.796419 29 C 6.471961 5.509336 4.953616 3.761157 2.419309 30 C 5.113928 4.125237 3.772147 2.483227 1.398127 31 C 8.819406 7.723127 6.626443 5.705140 4.230784 32 H 6.348458 7.350294 9.046749 9.484221 10.919366 33 H 5.014018 6.459833 8.786257 8.610957 9.787349 34 H 2.967343 3.102833 4.351223 4.743606 6.085943 35 H 4.877101 5.313059 6.774164 6.362244 7.073243 36 H 1.084869 2.121854 4.471040 3.898651 4.925916 37 H 4.931403 3.482236 1.079464 2.207233 2.944339 38 H 6.306321 4.853530 2.729304 2.737260 2.159375 39 H 8.227119 6.870861 5.071102 4.652075 3.402575 40 H 6.925257 6.141059 5.894624 4.628627 3.402082 41 H 4.447599 3.718427 4.033943 2.669432 2.141462 42 H 2.762739 4.151786 6.481438 6.206893 7.345993 43 H 3.050938 4.061711 6.028473 6.063853 7.327097 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418344 1.397035 0.000000 30 C 2.407474 2.782133 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932471 13.255542 13.655732 12.788394 11.412786 33 H 11.072754 12.192589 12.176330 11.025917 9.778809 34 H 7.005800 8.283780 8.744288 8.033700 6.708619 35 H 8.162775 9.021065 8.927913 7.947713 6.963206 36 H 6.255261 7.311957 7.287584 6.188048 4.900758 37 H 2.916133 4.251986 5.292867 5.313961 4.314299 38 H 1.083977 2.129457 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399744 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622722 9.728049 9.736713 8.631388 7.368736 43 H 8.446402 9.647132 9.872818 8.940119 7.632167 31 32 33 34 35 31 C 0.000000 32 H 15.068108 0.000000 33 H 13.463345 4.162532 0.000000 34 H 10.136910 5.622713 6.053685 0.000000 35 H 10.050537 8.158445 6.985564 4.186686 0.000000 36 H 8.601250 6.922405 4.898841 3.975931 5.121011 37 H 6.633205 9.729432 9.759387 5.055990 7.586256 38 H 4.580809 11.775669 11.292014 6.888463 8.508374 39 H 2.671459 14.060666 13.174307 9.059460 9.920776 40 H 2.672927 13.270489 11.201571 8.650181 8.128645 41 H 4.597317 10.792754 8.889282 6.311574 6.308022 42 H 11.037737 5.196473 2.577770 4.780636 6.213937 43 H 11.225272 4.789982 3.559169 4.774578 7.292870 36 37 38 39 40 36 H 0.000000 37 H 5.542806 0.000000 38 H 6.619271 2.249322 0.000000 39 H 8.315945 4.701399 2.453658 0.000000 40 H 6.497750 6.335641 4.948827 4.293529 0.000000 41 H 4.081604 4.784164 4.286893 4.948528 2.479366 42 H 2.505696 7.486135 8.872231 10.704174 8.879170 43 H 3.184666 6.905690 8.509134 10.529551 9.356772 41 42 43 41 H 0.000000 42 H 6.531816 0.000000 43 H 6.980716 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183510 0.0636780 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2415665786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000107 -0.000089 0.000058 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3442 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2865 1861. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000669 0.000000096 -0.000000124 2 9 0.000000233 0.000001122 -0.000000214 3 9 0.000000723 -0.000000280 0.000000330 4 8 -0.000000205 -0.000000509 -0.000000635 5 1 -0.000000679 -0.000000011 0.000000456 6 7 0.000000423 -0.000000356 -0.000000181 7 7 -0.000000222 0.000000066 -0.000000240 8 7 -0.000000262 -0.000000209 0.000000349 9 7 0.000000104 -0.000000146 0.000000007 10 7 0.000000128 -0.000000049 -0.000000363 11 6 -0.000000289 -0.000000885 0.000000148 12 6 0.000000670 -0.000000803 0.000000643 13 6 0.000000351 -0.000000599 0.000000080 14 6 -0.000000302 0.000000166 0.000000316 15 6 0.000000514 -0.000000082 -0.000000632 16 6 0.000000164 0.000000659 0.000000001 17 6 0.000000313 0.000000715 0.000000072 18 6 0.000000814 0.000000508 0.000000115 19 6 0.000001083 0.000000992 0.000000022 20 6 0.000000599 -0.000000345 0.000000279 21 6 0.000000007 -0.000000342 0.000000385 22 6 -0.000000071 0.000000123 -0.000000190 23 6 -0.000000614 0.000000213 -0.000000297 24 6 -0.000000556 0.000000009 -0.000000056 25 6 -0.000000276 0.000000056 -0.000000043 26 6 -0.000000475 0.000000164 -0.000000431 27 6 -0.000000565 0.000000078 -0.000000043 28 6 -0.000000137 0.000000012 -0.000000042 29 6 0.000000227 0.000000197 -0.000000042 30 6 0.000000011 -0.000000234 -0.000000063 31 6 -0.000000337 0.000000204 0.000000445 32 1 -0.000000255 -0.000000135 -0.000000120 33 1 0.000000549 -0.000000637 0.000000386 34 1 -0.000000156 0.000000550 -0.000000236 35 1 0.000000912 0.000000964 0.000000060 36 1 0.000000155 -0.000000312 0.000000137 37 1 -0.000001012 0.000000255 -0.000000289 38 1 -0.000000842 0.000000224 -0.000000270 39 1 -0.000000722 0.000000243 -0.000000236 40 1 0.000000358 -0.000000130 0.000000132 41 1 0.000000236 -0.000000113 0.000000076 42 1 0.000000250 -0.000000672 0.000000261 43 1 -0.000000179 -0.000000770 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001122 RMS 0.000000423 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 0.000000115 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 63 DE= 1.55D-10 DEPred=-6.61D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 4.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00075 0.00218 0.00300 0.00790 0.01091 Eigenvalues --- 0.01326 0.01474 0.01566 0.01675 0.01810 Eigenvalues --- 0.01889 0.01910 0.02012 0.02094 0.02096 Eigenvalues --- 0.02121 0.02170 0.02179 0.02185 0.02208 Eigenvalues --- 0.02218 0.02232 0.02245 0.02247 0.02390 Eigenvalues --- 0.02466 0.02521 0.02550 0.02562 0.02619 Eigenvalues --- 0.02890 0.03756 0.04306 0.05261 0.05673 Eigenvalues --- 0.05876 0.05895 0.06494 0.06656 0.07502 Eigenvalues --- 0.08257 0.08419 0.09295 0.10478 0.12357 Eigenvalues --- 0.13167 0.14149 0.15805 0.15870 0.15997 Eigenvalues --- 0.16000 0.16003 0.16017 0.16022 0.16054 Eigenvalues --- 0.16522 0.17731 0.19244 0.19431 0.21115 Eigenvalues --- 0.22014 0.22560 0.22675 0.22917 0.23882 Eigenvalues --- 0.23908 0.24188 0.24339 0.24484 0.24998 Eigenvalues --- 0.25050 0.25638 0.25914 0.26950 0.28081 Eigenvalues --- 0.29260 0.30105 0.30823 0.31893 0.32851 Eigenvalues --- 0.33200 0.34229 0.34407 0.34976 0.35052 Eigenvalues --- 0.35273 0.35332 0.35362 0.35444 0.35450 Eigenvalues --- 0.35477 0.35617 0.35644 0.35768 0.35883 Eigenvalues --- 0.35979 0.36184 0.36642 0.40483 0.42264 Eigenvalues --- 0.42719 0.42988 0.44123 0.46067 0.46291 Eigenvalues --- 0.46905 0.47858 0.48766 0.48971 0.49515 Eigenvalues --- 0.51245 0.51410 0.52072 0.52787 0.53439 Eigenvalues --- 0.54516 0.56489 0.57009 0.58991 0.60570 Eigenvalues --- 0.64860 0.68017 1.31857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.82108461D-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: 0.33932 0.66068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008647 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 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A3 1.79625 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0.00000 0.00001 0.00178 D92 -3.13702 0.00000 0.00002 0.00000 0.00002 -3.13700 D93 3.14024 -0.00000 -0.00001 0.00000 -0.00001 3.14023 D94 -0.00083 -0.00000 -0.00001 0.00000 -0.00001 -0.00084 D95 -0.00123 -0.00000 -0.00001 0.00000 -0.00001 -0.00124 D96 3.14088 0.00000 -0.00001 -0.00000 -0.00001 3.14087 D97 -0.00114 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13768 0.00000 -0.00001 -0.00000 -0.00001 3.13767 D100 -0.00247 -0.00000 -0.00001 -0.00000 -0.00001 -0.00247 D101 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D103 3.14012 -0.00000 -0.00001 -0.00000 -0.00001 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-9.389337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674401 5.298341 7.287574 2 9 0 -1.138059 7.910561 3.752451 3 9 0 3.818675 9.714067 3.890294 4 8 0 3.131795 5.688425 4.876428 5 1 0 3.392954 5.428573 3.966939 6 7 0 5.362006 7.361400 0.982710 7 7 0 4.546688 5.968684 2.548589 8 7 0 5.013013 7.103289 3.124375 9 7 0 2.002957 7.549964 8.467922 10 7 0 -0.396898 9.351691 15.462555 11 6 0 4.776085 6.175399 1.265700 12 6 0 5.488600 7.918882 2.171547 13 6 0 4.923092 7.276447 4.564236 14 6 0 3.513660 7.003147 5.051568 15 6 0 2.371900 8.053205 4.904673 16 6 0 1.031606 7.535106 4.535043 17 6 0 0.075969 8.370222 4.094164 18 6 0 0.272262 9.802949 4.216013 19 6 0 1.549410 10.217243 4.189899 20 6 0 2.586957 9.407347 4.364581 21 6 0 3.010198 7.632050 6.282838 22 6 0 2.259029 6.940586 7.350206 23 6 0 1.041805 5.497521 8.870136 24 6 0 1.310578 6.747821 9.347470 25 6 0 0.937081 7.290390 10.666671 26 6 0 0.276673 6.508480 11.620240 27 6 0 -0.068666 7.033717 12.852550 28 6 0 0.244944 8.362044 13.155137 29 6 0 0.905619 9.152188 12.211267 30 6 0 1.246259 8.617240 10.980734 31 6 0 -0.110335 8.910282 14.432093 32 1 0 4.511090 5.444683 0.515203 33 1 0 5.902917 8.892686 2.386238 34 1 0 0.828074 6.477919 4.636186 35 1 0 -0.575479 10.420202 4.506564 36 1 0 3.610361 8.438058 6.691613 37 1 0 0.516729 4.688300 9.354593 38 1 0 0.028819 5.475530 11.404400 39 1 0 -0.579995 6.420446 13.585437 40 1 0 1.148470 10.182045 12.446503 41 1 0 1.757976 9.222387 10.243139 42 1 0 5.251683 8.282849 4.804686 43 1 0 5.584098 6.553630 5.049834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218306 0.000000 3 F 5.969762 5.276442 0.000000 4 O 2.844256 4.942961 4.201197 0.000000 5 H 3.741257 5.170720 4.307270 0.981273 0.000000 6 N 7.589859 7.086881 4.046104 4.788917 4.064309 7 N 5.581878 6.126705 4.044511 2.738484 1.906446 8 N 5.633506 6.235531 2.971403 2.934367 2.477737 9 N 2.563391 5.677295 5.379113 4.199813 5.166356 10 N 9.356828 11.821706 12.321510 11.744670 12.724112 11 C 6.830274 6.646187 4.508580 3.997272 3.125299 12 C 6.898484 6.812630 2.994233 4.224434 3.717096 13 C 4.677977 6.148060 2.759697 2.414130 2.472393 14 C 3.359905 4.914224 2.964909 1.380213 1.915795 15 C 3.708638 3.696996 2.424992 2.484033 2.968264 16 C 3.604543 2.336849 3.596015 2.817369 3.214994 17 C 4.710553 1.342356 3.981875 4.140295 4.435299 18 C 5.629562 2.405208 3.562448 5.053948 5.379212 19 C 5.814362 3.568562 2.343610 4.846179 5.136119 20 C 5.124507 4.060888 1.355048 3.793312 4.079019 21 C 2.870547 4.867080 3.273026 2.402177 3.219503 22 C 1.744328 5.042311 4.700605 2.906753 3.875367 23 C 1.715912 6.063437 7.091481 4.511564 5.438198 24 C 2.544903 6.217076 6.698503 4.942608 5.918346 25 C 3.991265 7.245500 7.752231 6.396091 7.374557 26 C 4.710634 8.115997 9.087003 7.369071 8.333692 27 C 6.084305 9.204579 10.130041 8.698925 9.670232 28 C 6.771847 9.514570 10.021818 9.166197 10.145846 29 C 6.299675 8.790326 8.834036 8.411503 9.381955 30 C 4.983756 7.644112 7.621988 7.028212 7.998076 31 C 8.202167 10.775454 11.278861 10.592569 11.572155 32 H 7.343925 6.962270 5.486193 4.580627 3.628356 33 H 7.404239 7.239229 2.698317 4.914005 4.560549 34 H 3.022835 2.588268 4.469083 2.447069 2.850900 35 H 6.247354 2.680201 4.492994 6.022490 6.399688 36 H 3.736433 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671229 8.125254 5.281362 6.152032 38 H 4.437070 8.114389 9.422844 7.231058 8.163053 39 H 6.782661 9.960898 11.144148 9.495266 10.453881 40 H 7.123322 9.272239 8.975395 9.023982 9.976784 41 H 4.913297 7.227513 6.696781 6.570986 7.513779 42 H 5.279106 6.486493 2.222164 3.351135 3.507647 43 H 4.676426 6.979388 3.801266 2.606231 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633966 6.149264 0.000000 10 N 15.709619 14.235669 13.658445 7.611203 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206257 14.606263 13 C 3.609320 2.432027 1.453021 4.882700 12.303751 14 C 4.483339 2.898648 2.443800 3.775276 11.366476 15 C 4.980073 3.824403 3.323745 3.617473 10.991869 16 C 5.603714 4.330759 4.245945 4.051084 11.169204 17 C 6.216193 5.305046 5.188450 4.849316 11.420473 18 C 6.505452 5.979348 5.563682 5.113705 11.275465 19 C 5.742628 5.452322 4.777927 5.061775 11.472144 20 C 4.829477 4.354627 3.568268 4.541842 11.492237 21 C 5.804792 4.367173 3.777134 2.407460 9.941462 22 C 7.095813 5.406801 5.046637 1.298538 8.870038 23 C 9.184208 7.243490 7.166782 2.301763 7.770745 24 C 9.314492 7.569957 7.249917 1.377109 6.862206 25 C 10.647258 8.982172 8.575223 2.457228 5.387853 26 C 11.821384 10.040878 9.745072 3.741905 4.827104 27 C 13.057285 11.340520 10.975687 4.876792 3.506118 28 C 13.242114 11.693247 11.177438 5.071496 2.591436 29 C 12.212567 10.805527 10.180386 4.217096 3.508166 30 C 10.884714 9.434445 8.843238 2.833001 4.829710 31 C 14.602447 13.098035 12.545055 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600504 16.210379 33 H 2.146465 3.227306 2.130426 7.348433 14.521998 34 H 5.889394 4.294819 4.493370 4.148714 11.268069 35 H 7.551658 7.063021 6.644064 5.529824 11.009421 36 H 6.067868 4.913162 4.058845 2.554943 9.686190 37 H 10.035467 8.012592 8.053841 3.344276 7.738807 38 H 11.857951 9.953879 9.800541 4.101634 5.628009 39 H 13.965009 12.177806 11.881996 5.842637 3.485584 40 H 12.535090 11.281356 10.550617 4.846351 3.489157 41 H 10.109790 8.807360 8.109417 2.451206 5.648230 42 H 3.933032 3.307923 2.066827 4.950821 12.109461 43 H 4.152507 2.770308 2.082224 5.049810 12.329891 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075742 3.610191 1.516141 0.000000 15 C 4.748514 4.147510 2.688462 1.558145 0.000000 16 C 5.153497 5.059465 3.900182 2.590439 1.483726 17 C 5.908345 5.761661 4.991184 3.821418 2.455346 18 C 6.492140 5.910984 5.304215 4.363910 2.818570 19 C 5.941284 4.987326 4.491117 3.864086 2.422902 20 C 4.984057 3.929944 3.168300 2.666629 1.473652 21 C 5.514695 4.809102 2.595999 1.471401 1.576114 22 C 6.628899 6.181076 3.869323 2.619495 2.689106 23 C 8.498930 8.396908 6.063806 4.791497 4.901589 24 C 8.812061 8.385769 6.017394 4.834619 4.750671 25 C 10.215645 9.658077 7.288909 6.184711 5.986753 26 C 11.294784 10.882610 8.483287 7.339634 7.202429 27 C 12.588225 12.072719 9.678467 8.584248 8.376423 28 C 12.910126 12.179144 9.842111 8.843016 8.525812 29 C 11.985291 11.104986 8.839432 7.917168 7.532865 30 C 10.620930 9.802394 7.515868 6.549918 6.205137 31 C 14.307711 13.514878 11.197294 10.235466 9.882702 32 H 1.080469 3.133793 4.463157 4.899212 5.536061 33 H 3.147857 1.079836 2.883741 4.047578 4.417615 34 H 5.199854 5.465466 4.172768 2.767811 2.221938 35 H 7.560474 6.962898 6.334098 5.356711 3.801080 36 H 5.993252 4.922227 2.756508 2.181300 2.207952 37 H 9.261953 9.314092 7.004432 5.732028 5.879289 38 H 11.216933 11.001124 8.601456 7.405147 7.374339 39 H 13.435905 13.013456 10.601828 9.482851 9.313176 40 H 12.418662 11.381272 9.209800 8.389553 7.931453 41 H 9.949248 8.987062 6.786353 5.912687 5.499374 42 H 4.146319 2.668712 1.085649 2.172398 2.890654 43 H 3.887880 3.187094 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730167 2.352953 1.327760 0.000000 21 C 2.641782 3.734287 4.059663 3.632839 2.647740 22 C 3.128125 4.172700 4.686527 4.607340 3.886696 23 C 4.790083 5.656427 6.386687 6.666188 6.162326 24 C 4.884373 5.635040 6.061663 6.220489 5.790631 25 C 6.137238 6.716056 6.954561 7.133722 6.849813 26 C 7.198882 7.755526 8.104080 8.401473 8.147725 27 C 8.404934 8.860953 9.076048 9.369874 9.205002 28 C 8.695325 9.062552 9.054551 9.247642 9.157049 29 C 7.845715 8.196777 8.046658 8.117337 8.028853 30 C 6.539421 6.989667 6.936572 6.983363 6.796707 31 C 10.057173 10.353702 10.262140 10.457793 10.434426 32 H 5.712774 6.406094 7.117453 6.712098 5.850017 33 H 5.494548 6.094530 5.990069 4.894962 3.895421 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386715 4.374292 3.697511 2.720653 37 H 5.621163 6.436066 7.254268 7.636080 7.173247 38 H 7.241236 7.862634 8.393969 8.766132 8.459450 39 H 9.260095 9.711652 9.997688 10.355007 10.196830 40 H 8.343330 8.613625 8.285676 8.266409 8.245415 41 H 5.996407 6.431581 6.234633 6.137993 5.939601 42 H 4.294284 5.224987 5.239453 4.222163 2.925568 43 H 4.685455 5.878163 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215526 4.270786 2.796419 29 C 6.471965 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348453 7.350290 9.046747 9.484218 10.919362 33 H 5.014032 6.459844 8.786267 8.610968 9.787361 34 H 2.967347 3.102837 4.351229 4.743612 6.085946 35 H 4.877092 5.313046 6.774153 6.362230 7.073223 36 H 1.084869 2.121854 4.471040 3.898651 4.925917 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853526 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894620 4.628627 3.402082 41 H 4.447608 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481436 6.206892 7.345994 43 H 3.050942 4.061715 6.028475 6.063857 7.327103 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255539 13.655728 12.788390 11.412781 33 H 11.072752 12.192590 12.176346 11.025947 9.778839 34 H 7.005853 8.283821 8.744283 8.033652 6.708566 35 H 8.162849 9.021121 8.927873 7.947576 6.963066 36 H 6.255246 7.311946 7.287589 6.188068 4.900780 37 H 2.916134 4.251985 5.292863 5.313955 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728029 9.736720 8.631422 7.368772 43 H 8.446362 9.647104 9.872834 8.940178 7.632229 31 32 33 34 35 31 C 0.000000 32 H 15.068104 0.000000 33 H 13.463362 4.162533 0.000000 34 H 10.136902 5.622694 6.053709 0.000000 35 H 10.050490 8.158427 6.985606 4.186687 0.000000 36 H 8.601256 6.922401 4.898852 3.975933 5.120995 37 H 6.633200 9.729432 9.759398 5.055991 7.586238 38 H 4.580809 11.775665 11.291998 6.888563 8.508531 39 H 2.671459 14.060663 13.174299 9.059528 9.920887 40 H 2.672927 13.270484 11.201614 8.650102 8.128429 41 H 4.597317 10.792749 8.889327 6.311477 6.307778 42 H 11.037747 5.196473 2.577770 4.780636 6.213933 43 H 11.225291 4.789988 3.559153 4.774579 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619243 2.249332 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497782 6.335633 4.948827 4.293529 0.000000 41 H 4.081647 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486136 8.872179 10.704139 8.879227 43 H 3.184674 6.905696 8.509050 10.529496 9.356865 41 42 43 41 H 0.000000 42 H 6.531883 0.000000 43 H 6.980824 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183520 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2422576732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000092 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3324 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3419 2678. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000648 0.000000118 -0.000000218 2 9 0.000000236 0.000001154 -0.000000178 3 9 0.000000648 -0.000000257 0.000000307 4 8 -0.000000359 -0.000000087 -0.000000125 5 1 -0.000000454 -0.000000097 -0.000000046 6 7 0.000000329 -0.000000444 0.000000149 7 7 -0.000000234 -0.000000225 0.000000048 8 7 0.000000030 -0.000000549 0.000000039 9 7 -0.000000127 -0.000000045 0.000000027 10 7 -0.000000016 0.000000052 -0.000000053 11 6 -0.000000105 -0.000000313 0.000000033 12 6 0.000000454 -0.000000605 0.000000346 13 6 0.000000098 -0.000000567 0.000000153 14 6 -0.000000064 -0.000000369 0.000000023 15 6 0.000000172 0.000000269 0.000000041 16 6 0.000000235 0.000000503 -0.000000029 17 6 0.000000406 0.000000736 -0.000000049 18 6 0.000000730 0.000000708 0.000000027 19 6 0.000001077 0.000000365 0.000000131 20 6 0.000000722 0.000000037 0.000000152 21 6 0.000000009 -0.000000151 -0.000000044 22 6 -0.000000182 -0.000000135 -0.000000044 23 6 -0.000000671 0.000000198 -0.000000181 24 6 -0.000000411 0.000000017 -0.000000097 25 6 -0.000000293 0.000000055 -0.000000105 26 6 -0.000000546 0.000000175 -0.000000202 27 6 -0.000000504 0.000000137 -0.000000187 28 6 -0.000000162 0.000000056 -0.000000050 29 6 0.000000125 -0.000000037 0.000000025 30 6 0.000000029 -0.000000084 -0.000000002 31 6 -0.000000093 0.000000090 0.000000025 32 1 -0.000000239 -0.000000164 -0.000000035 33 1 0.000000626 -0.000000718 0.000000308 34 1 -0.000000198 0.000000577 -0.000000163 35 1 0.000000897 0.000000988 0.000000077 36 1 0.000000244 -0.000000377 0.000000172 37 1 -0.000000960 0.000000283 -0.000000331 38 1 -0.000000864 0.000000258 -0.000000292 39 1 -0.000000738 0.000000262 -0.000000252 40 1 0.000000398 -0.000000129 0.000000142 41 1 0.000000263 -0.000000141 0.000000107 42 1 0.000000319 -0.000000723 0.000000232 43 1 -0.000000177 -0.000000820 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001154 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000038 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 64 DE= -1.42D-10 DEPred=-9.39D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00052 0.00261 0.00323 0.00798 0.01094 Eigenvalues --- 0.01339 0.01476 0.01573 0.01681 0.01810 Eigenvalues --- 0.01892 0.01914 0.02015 0.02091 0.02097 Eigenvalues --- 0.02121 0.02170 0.02180 0.02205 0.02210 Eigenvalues --- 0.02225 0.02233 0.02246 0.02252 0.02388 Eigenvalues --- 0.02449 0.02530 0.02550 0.02562 0.02618 Eigenvalues --- 0.02884 0.03758 0.04330 0.05262 0.05679 Eigenvalues --- 0.05872 0.05894 0.06513 0.06677 0.07504 Eigenvalues --- 0.08247 0.08463 0.09293 0.10537 0.12592 Eigenvalues --- 0.13183 0.14194 0.15804 0.15895 0.15997 Eigenvalues --- 0.16000 0.16003 0.16018 0.16023 0.16054 Eigenvalues --- 0.16537 0.17756 0.19252 0.19431 0.21118 Eigenvalues --- 0.22023 0.22563 0.22670 0.22925 0.23886 Eigenvalues --- 0.23961 0.24188 0.24358 0.24499 0.24996 Eigenvalues --- 0.25054 0.25655 0.25910 0.26971 0.28073 Eigenvalues --- 0.29271 0.30099 0.30803 0.31873 0.32870 Eigenvalues --- 0.33237 0.34208 0.34405 0.34981 0.35082 Eigenvalues --- 0.35320 0.35335 0.35362 0.35445 0.35453 Eigenvalues --- 0.35477 0.35629 0.35643 0.35775 0.35881 Eigenvalues --- 0.35979 0.36200 0.36632 0.40524 0.42337 Eigenvalues --- 0.42725 0.43126 0.44508 0.46065 0.46296 Eigenvalues --- 0.46898 0.47860 0.48787 0.49035 0.49613 Eigenvalues --- 0.51236 0.51490 0.52066 0.52764 0.53485 Eigenvalues --- 0.54528 0.56487 0.57181 0.59011 0.60625 Eigenvalues --- 0.64837 0.68001 1.32532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.61621525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.16672983D-04 Quartic linear search produced a step of 0.05646. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 -0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 -0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96939 -0.00000 -0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 -0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 -0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 -0.00000 0.00000 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2.99479 0.00000 0.00000 0.00002 0.00002 2.99480 D77 1.21132 0.00000 -0.00000 0.00002 0.00002 1.21134 D78 -1.95505 0.00000 -0.00000 0.00002 0.00002 -1.95503 D79 -2.71494 0.00000 -0.00000 0.00002 0.00002 -2.71493 D80 0.40187 0.00000 -0.00000 0.00002 0.00002 0.40189 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D82 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13828 0.00000 0.00000 -0.00000 -0.00000 -3.13828 D84 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D85 -3.10037 -0.00000 0.00001 -0.00004 -0.00003 -3.10040 D86 0.04135 0.00000 0.00001 -0.00004 -0.00003 0.04132 D87 0.04315 0.00000 0.00001 -0.00004 -0.00003 0.04312 D88 -3.09832 0.00000 0.00001 -0.00004 -0.00003 -3.09835 D89 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D90 0.00472 0.00000 0.00000 -0.00000 -0.00000 0.00472 D91 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13700 -0.00000 0.00000 -0.00001 -0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 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-0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.965617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674442 5.298327 7.287591 2 9 0 -1.138058 7.910549 3.752475 3 9 0 3.818676 9.714063 3.890298 4 8 0 3.131801 5.688422 4.876429 5 1 0 3.392945 5.428576 3.966934 6 7 0 5.361996 7.361413 0.982700 7 7 0 4.546655 5.968702 2.548572 8 7 0 5.013004 7.103294 3.124364 9 7 0 2.002967 7.549961 8.467925 10 7 0 -0.396939 9.351707 15.462536 11 6 0 4.776052 6.175422 1.265684 12 6 0 5.488605 7.918884 2.171541 13 6 0 4.923095 7.276444 4.564228 14 6 0 3.513667 7.003143 5.051569 15 6 0 2.371905 8.053202 4.904683 16 6 0 1.031610 7.535101 4.535061 17 6 0 0.075971 8.370214 4.094180 18 6 0 0.272263 9.802941 4.216021 19 6 0 1.549411 10.217236 4.189901 20 6 0 2.586959 9.407342 4.364586 21 6 0 3.010212 7.632045 6.282842 22 6 0 2.259049 6.940580 7.350214 23 6 0 1.041840 5.497509 8.870151 24 6 0 1.310596 6.747815 9.347477 25 6 0 0.937087 7.290389 10.666672 26 6 0 0.276654 6.508488 11.620231 27 6 0 -0.068697 7.033729 12.852536 28 6 0 0.244927 8.362052 13.155128 29 6 0 0.905626 9.152187 12.211268 30 6 0 1.246277 8.617235 10.980740 31 6 0 -0.110366 8.910295 14.432078 32 1 0 4.511040 5.444717 0.515183 33 1 0 5.902942 8.892679 2.386238 34 1 0 0.828078 6.477915 4.636212 35 1 0 -0.575477 10.420194 4.506570 36 1 0 3.610377 8.438053 6.691614 37 1 0 0.516776 4.688283 9.354612 38 1 0 0.028786 5.475542 11.404385 39 1 0 -0.580046 6.420465 13.585414 40 1 0 1.148487 10.182042 12.446508 41 1 0 1.758012 9.222376 10.243153 42 1 0 5.251691 8.282844 4.804681 43 1 0 5.584103 6.553622 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969762 5.276445 0.000000 4 O 2.844253 4.942957 4.201195 0.000000 5 H 3.741254 5.170704 4.307263 0.981273 0.000000 6 N 7.589864 7.086883 4.046100 4.788924 4.064317 7 N 5.581873 6.126672 4.044491 2.738482 1.906445 8 N 5.633504 6.235523 2.971395 2.934369 2.477740 9 N 2.563391 5.677282 5.379108 4.199814 5.166356 10 N 9.356828 11.821664 12.321502 11.744673 12.724113 11 C 6.830275 6.646164 4.508563 3.997275 3.125303 12 C 6.898487 6.812641 2.994237 4.224441 3.717104 13 C 4.677970 6.148058 2.759694 2.414129 2.472394 14 C 3.359902 4.914222 2.964906 1.380213 1.915794 15 C 3.708644 3.696995 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817368 3.214984 17 C 4.710570 1.342356 3.981876 4.140293 4.435284 18 C 5.629582 2.405208 3.562448 5.053946 5.379198 19 C 5.814377 3.568562 2.343610 4.846178 5.136107 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042312 4.700603 2.906752 3.875366 23 C 1.715912 6.063442 7.091479 4.511563 5.438196 24 C 2.544903 6.217066 6.698500 4.942608 5.918346 25 C 3.991265 7.245478 7.752226 6.396092 7.374556 26 C 4.710634 8.115958 9.086996 7.369073 8.333693 27 C 6.084305 9.204535 10.130033 8.698927 9.670233 28 C 6.771847 9.514536 10.021811 9.166199 10.145847 29 C 6.299675 8.790307 8.834031 8.411503 9.381955 30 C 4.983756 7.644101 7.621984 7.028212 7.998075 31 C 8.202167 10.775416 11.278854 10.592571 11.572156 32 H 7.343925 6.962234 5.486172 4.580629 3.628358 33 H 7.404245 7.239258 2.698339 4.914014 4.560558 34 H 3.022841 2.588267 4.469085 2.447069 2.850893 35 H 6.247378 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671239 8.125253 5.281360 6.152029 38 H 4.437069 8.114341 9.422836 7.231061 8.163054 39 H 6.782661 9.960845 11.144139 9.495269 10.453883 40 H 7.123322 9.272227 8.975392 9.023982 9.976783 41 H 4.913297 7.227518 6.696780 6.570986 7.513777 42 H 5.279099 6.486496 2.222165 3.351135 3.507648 43 H 4.676415 6.979384 3.801264 2.606227 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709623 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606271 13 C 3.609320 2.432028 1.453021 4.882706 12.303764 14 C 4.483344 2.898642 2.443800 3.775277 11.366478 15 C 4.980077 3.824387 3.323742 3.617466 10.991855 16 C 5.603720 4.330737 4.245942 4.051071 11.169177 17 C 6.216193 5.305015 5.188442 4.849306 11.420442 18 C 6.505444 5.979314 5.563671 5.113701 11.275440 19 C 5.742618 5.452290 4.777916 5.061774 11.472128 20 C 4.829473 4.354602 3.568260 4.541839 11.492225 21 C 5.804794 4.367166 3.777133 2.407460 9.941463 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770745 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821389 10.040880 9.745079 3.741905 4.827104 27 C 13.057290 11.340521 10.975694 4.876792 3.506118 28 C 13.242117 11.693246 11.177444 5.071496 2.591436 29 C 12.212569 10.805524 10.180390 4.217096 3.508166 30 C 10.884716 9.434441 8.843240 2.833001 4.829710 31 C 14.602450 13.098035 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522010 34 H 5.889409 4.294805 4.493372 4.148695 11.268036 35 H 7.551649 7.062987 6.644053 5.529823 11.009393 36 H 6.067868 4.913156 4.058844 2.554947 9.686197 37 H 10.035472 8.012589 8.053840 3.344276 7.738807 38 H 11.857958 9.953882 9.800549 4.101635 5.628009 39 H 13.965015 12.177809 11.882005 5.842638 3.485584 40 H 12.535091 11.281352 10.550618 4.846350 3.489158 41 H 10.109791 8.807354 8.109416 2.451205 5.648230 42 H 3.933032 3.307923 2.066826 4.950826 12.109474 43 H 4.152504 2.770316 2.082224 5.049821 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147520 2.688463 1.558146 0.000000 16 C 5.153484 5.059479 3.900181 2.590438 1.483725 17 C 5.908322 5.761671 4.991182 3.821417 2.455346 18 C 6.492110 5.910989 5.304213 4.363910 2.818570 19 C 5.941255 4.987328 4.491116 3.864087 2.422902 20 C 4.984038 3.929950 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063804 4.791495 4.901589 24 C 8.812060 8.385775 6.017398 4.834619 4.750666 25 C 10.215645 9.658084 7.288916 6.184712 5.986744 26 C 11.294785 10.882619 8.483299 7.339636 7.202416 27 C 12.588226 12.072728 9.678479 8.584251 8.376409 28 C 12.910125 12.179152 9.842122 8.843018 8.525800 29 C 11.985288 11.104992 8.839440 7.917169 7.532856 30 C 10.620927 9.802399 7.515873 6.549918 6.205130 31 C 14.307710 13.514886 11.197307 10.235468 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199852 5.465483 4.172769 2.767810 2.221938 35 H 7.560443 6.962902 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756509 2.181300 2.207951 37 H 9.261954 9.314096 7.004428 5.732025 5.879290 38 H 11.216935 11.001134 8.601469 7.405149 7.374325 39 H 13.435907 13.013466 10.601843 9.482854 9.313160 40 H 12.418658 11.381277 9.209806 8.389553 7.931446 41 H 9.949243 8.987065 6.786354 5.912687 5.499372 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128122 4.172702 4.686534 4.607346 3.886697 23 C 4.790082 5.656433 6.386699 6.666198 6.162329 24 C 4.884363 5.635033 6.061664 6.220491 5.790629 25 C 6.137221 6.716040 6.954553 7.133718 6.849807 26 C 7.198856 7.755497 8.104058 8.401459 8.147714 27 C 8.404906 8.860921 9.076022 9.369858 9.204990 28 C 8.695302 9.062526 9.054532 9.247631 9.157039 29 C 7.845699 8.196763 8.046652 8.117334 8.028848 30 C 6.539410 6.989660 6.936572 6.983365 6.796704 31 C 10.057148 10.353673 10.262117 10.457779 10.434415 32 H 5.712754 6.406059 7.117412 6.712059 5.849991 33 H 5.494573 6.094557 5.990094 4.894985 3.895444 34 H 1.081341 2.107192 3.397247 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374299 3.697518 2.720655 37 H 5.621165 6.436076 7.254284 7.636092 7.173252 38 H 7.241205 7.862598 8.393941 8.766113 8.459437 39 H 9.260062 9.711612 9.997655 10.354986 10.196815 40 H 8.343318 8.613617 8.285675 8.266410 8.245412 41 H 5.996405 6.431586 6.234647 6.138006 5.939605 42 H 4.294287 5.224990 5.239458 4.222168 2.925573 43 H 4.685453 5.878160 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101019 4.727540 3.028288 2.508331 1.398862 27 C 7.280010 5.975168 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215526 4.270786 2.796419 29 C 6.471966 5.509338 4.953614 3.761157 2.419309 30 C 5.113933 4.125240 3.772145 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046747 9.484215 10.919358 33 H 5.014041 6.459853 8.786274 8.610978 9.787372 34 H 2.967342 3.102828 4.351221 4.743594 6.085922 35 H 4.877099 5.313056 6.774170 6.362234 7.073216 36 H 1.084869 2.121855 4.471041 3.898655 4.925921 37 H 4.931402 3.482236 1.079464 2.207232 2.944337 38 H 6.306315 4.853526 2.729305 2.737259 2.159375 39 H 8.227116 6.870859 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894621 4.628627 3.402082 41 H 4.447608 3.718431 4.033940 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206894 7.346000 43 H 3.050945 4.061718 6.028473 6.063866 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072764 12.192603 12.176358 11.025957 9.778848 34 H 7.005820 8.283786 8.744253 8.033630 6.708548 35 H 8.162826 9.021093 8.927853 7.947570 6.963069 36 H 6.255253 7.311954 7.287595 6.188073 4.900783 37 H 2.916133 4.251984 5.292863 5.313955 4.314294 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622705 9.728041 9.736730 8.631429 7.368776 43 H 8.446384 9.647129 9.872857 8.940195 7.632241 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136871 5.622685 6.053736 0.000000 35 H 10.050464 8.158383 6.985630 4.186686 0.000000 36 H 8.601263 6.922396 4.898857 3.975929 5.121004 37 H 6.633201 9.729432 9.759404 5.055986 7.586260 38 H 4.580809 11.775665 11.292011 6.888526 8.508500 39 H 2.671459 14.060661 13.174313 9.059489 9.920850 40 H 2.672927 13.270476 11.201622 8.650083 8.128430 41 H 4.597318 10.792742 8.889334 6.311468 6.307798 42 H 11.037759 5.196472 2.577769 4.780638 6.213938 43 H 11.225316 4.789993 3.559143 4.774576 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619251 2.249329 0.000000 39 H 8.315936 4.701400 2.453659 0.000000 40 H 6.497785 6.335635 4.948827 4.293529 0.000000 41 H 4.081647 4.784158 4.286893 4.948529 2.479366 42 H 2.505697 7.486131 8.872191 10.704153 8.879232 43 H 3.184678 6.905691 8.509075 10.529525 9.356879 41 42 43 41 H 0.000000 42 H 6.531882 0.000000 43 H 6.980829 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428137382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000047 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2395 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2848 1708. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000706 0.000000064 -0.000000215 2 9 0.000000258 0.000001160 -0.000000184 3 9 0.000000788 -0.000000250 0.000000275 4 8 -0.000000439 -0.000000124 -0.000000056 5 1 -0.000000428 -0.000000172 -0.000000161 6 7 0.000000233 -0.000000511 0.000000038 7 7 -0.000000121 -0.000000343 -0.000000048 8 7 0.000000064 -0.000000519 0.000000303 9 7 -0.000000053 -0.000000142 0.000000023 10 7 0.000000025 0.000000034 -0.000000068 11 6 -0.000000066 -0.000000355 0.000000091 12 6 0.000000345 -0.000000512 0.000000244 13 6 0.000000007 -0.000000611 0.000000106 14 6 0.000000034 -0.000000010 0.000000024 15 6 0.000000269 -0.000000179 0.000000061 16 6 0.000000058 0.000000512 -0.000000083 17 6 0.000000444 0.000000871 -0.000000080 18 6 0.000000782 0.000000785 0.000000127 19 6 0.000000591 0.000000486 0.000000181 20 6 0.000000910 0.000000058 0.000000128 21 6 0.000000058 -0.000000227 0.000000091 22 6 -0.000000244 0.000000033 -0.000000011 23 6 -0.000000780 0.000000151 -0.000000295 24 6 -0.000000298 0.000000158 -0.000000137 25 6 -0.000000339 0.000000066 -0.000000082 26 6 -0.000000553 0.000000155 -0.000000212 27 6 -0.000000509 0.000000124 -0.000000173 28 6 -0.000000130 0.000000061 -0.000000091 29 6 0.000000135 -0.000000015 -0.000000011 30 6 0.000000006 -0.000000050 0.000000014 31 6 -0.000000132 0.000000113 0.000000090 32 1 -0.000000182 -0.000000160 -0.000000007 33 1 0.000000649 -0.000000629 0.000000343 34 1 -0.000000165 0.000000536 -0.000000181 35 1 0.000001001 0.000000905 0.000000019 36 1 0.000000252 -0.000000401 0.000000141 37 1 -0.000000974 0.000000250 -0.000000304 38 1 -0.000000822 0.000000239 -0.000000262 39 1 -0.000000691 0.000000239 -0.000000223 40 1 0.000000374 -0.000000136 0.000000135 41 1 0.000000230 -0.000000137 0.000000096 42 1 0.000000292 -0.000000712 0.000000234 43 1 -0.000000173 -0.000000807 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000054 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 65 DE= -5.91D-12 DEPred=-6.97D-12 R= 8.49D-01 Trust test= 8.49D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00233 0.00310 0.00796 0.01101 Eigenvalues --- 0.01331 0.01475 0.01576 0.01686 0.01810 Eigenvalues --- 0.01893 0.01915 0.02023 0.02094 0.02098 Eigenvalues --- 0.02122 0.02170 0.02181 0.02205 0.02209 Eigenvalues --- 0.02218 0.02232 0.02246 0.02246 0.02394 Eigenvalues --- 0.02472 0.02517 0.02550 0.02562 0.02622 Eigenvalues --- 0.02888 0.03760 0.04352 0.05257 0.05687 Eigenvalues --- 0.05877 0.05894 0.06537 0.06676 0.07502 Eigenvalues --- 0.08243 0.08423 0.09291 0.10485 0.12386 Eigenvalues --- 0.13177 0.14088 0.15805 0.15866 0.15998 Eigenvalues --- 0.16000 0.16003 0.16018 0.16023 0.16054 Eigenvalues --- 0.16517 0.17772 0.19260 0.19431 0.21120 Eigenvalues --- 0.22017 0.22600 0.22665 0.22926 0.23880 Eigenvalues --- 0.23928 0.24175 0.24339 0.24491 0.24997 Eigenvalues --- 0.25048 0.25609 0.25900 0.26965 0.28076 Eigenvalues --- 0.29255 0.30120 0.30844 0.31863 0.32847 Eigenvalues --- 0.33229 0.34198 0.34403 0.34979 0.35057 Eigenvalues --- 0.35303 0.35333 0.35362 0.35444 0.35447 Eigenvalues --- 0.35477 0.35621 0.35644 0.35770 0.35881 Eigenvalues --- 0.35978 0.36207 0.36660 0.40557 0.42331 Eigenvalues --- 0.42717 0.42901 0.44580 0.46064 0.46296 Eigenvalues --- 0.46898 0.47854 0.48755 0.49036 0.49571 Eigenvalues --- 0.51230 0.51498 0.52098 0.52757 0.53462 Eigenvalues --- 0.54519 0.56462 0.57146 0.59024 0.60620 Eigenvalues --- 0.64845 0.67959 1.32146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.10920238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.76838869D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014540 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 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04835 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A26 2.03767 0.00000 0.00000 -0.00000 -0.00000 2.03766 A27 2.14943 -0.00000 0.00000 -0.00000 -0.00000 2.14943 A28 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A30 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10240 A31 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A33 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 -0.00000 0.00000 0.00000 0.00000 2.11062 A35 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 -0.00000 -0.00000 2.01703 A38 2.06810 0.00000 0.00000 0.00000 0.00000 2.06810 A39 2.17864 -0.00000 0.00000 0.00000 0.00000 2.17864 A40 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 -0.00000 0.00000 0.00000 0.00000 2.05888 A42 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A43 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A44 2.18784 0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 0.00000 0.00000 2.15438 A47 1.93370 -0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93570 -0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93504 A53 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A54 2.24654 0.00000 0.00000 -0.00000 -0.00000 2.24654 A55 1.99235 0.00000 0.00000 0.00000 0.00000 1.99235 A56 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A57 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21431 A58 2.12208 0.00000 0.00000 -0.00000 -0.00000 2.12208 A59 2.08767 -0.00000 0.00000 0.00000 0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 -0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 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2.23417 -0.00000 0.00000 -0.00002 -0.00002 2.23415 D24 0.08250 -0.00000 0.00000 -0.00002 -0.00002 0.08247 D25 -1.98994 -0.00000 0.00000 -0.00002 -0.00002 -1.98996 D26 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D27 -3.12878 0.00000 0.00000 0.00001 0.00001 -3.12877 D28 0.00073 -0.00000 0.00000 -0.00001 -0.00001 0.00072 D29 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D30 1.14014 -0.00000 0.00000 -0.00001 -0.00001 1.14013 D31 -1.37352 -0.00000 0.00000 -0.00001 -0.00001 -1.37353 D32 -2.68108 -0.00000 0.00000 -0.00001 -0.00001 -2.68109 D33 -3.03255 -0.00000 0.00000 -0.00000 -0.00000 -3.03256 D34 0.73698 -0.00000 0.00000 -0.00001 -0.00001 0.73697 D35 -0.57059 -0.00000 0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93417 -0.00000 0.00000 -0.00001 -0.00001 -0.93417 D37 2.83536 -0.00000 0.00000 -0.00001 -0.00001 2.83536 D38 1.52780 -0.00000 0.00000 -0.00001 -0.00001 1.52779 D39 -0.04784 -0.00000 0.00000 -0.00000 -0.00000 -0.04784 D40 -2.56729 -0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 -0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 0.00001 0.00001 -0.06774 D43 0.09723 0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 0.00000 0.00000 -2.35269 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27801 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00001 0.00001 2.28572 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08181 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06643 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46766 -0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51696 0.00000 0.00000 0.00000 0.00000 0.51696 D57 1.25107 -0.00000 0.00000 -0.00000 -0.00000 1.25107 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19822 0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12201 -0.00000 0.00000 -0.00001 -0.00001 -0.12202 D76 2.99480 -0.00000 0.00000 -0.00001 -0.00001 2.99479 D77 1.21134 0.00000 0.00000 -0.00000 -0.00000 1.21133 D78 -1.95503 -0.00000 0.00000 -0.00001 -0.00001 -1.95504 D79 -2.71493 0.00000 0.00000 -0.00000 -0.00000 -2.71493 D80 0.40189 -0.00000 0.00000 -0.00001 -0.00001 0.40188 D81 0.00799 0.00000 0.00000 0.00001 0.00001 0.00800 D82 -3.13544 0.00000 0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13828 -0.00000 0.00000 0.00003 0.00003 -3.13825 D84 0.00147 0.00000 0.00000 0.00002 0.00002 0.00149 D85 -3.10040 0.00000 0.00000 0.00025 0.00025 -3.10015 D86 0.04132 0.00000 0.00000 0.00025 0.00025 0.04157 D87 0.04312 0.00000 0.00000 0.00026 0.00026 0.04338 D88 -3.09835 0.00000 0.00000 0.00026 0.00026 -3.09809 D89 -3.13969 -0.00000 0.00000 0.00001 0.00001 -3.13968 D90 0.00472 -0.00000 0.00000 0.00003 0.00003 0.00475 D91 0.00178 -0.00000 0.00000 0.00001 0.00001 0.00179 D92 -3.13700 0.00000 0.00000 0.00003 0.00003 -3.13697 D93 3.14023 0.00000 0.00000 -0.00001 -0.00001 3.14022 D94 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D95 -0.00124 -0.00000 0.00000 -0.00001 -0.00001 -0.00125 D96 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14086 D97 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00002 -0.00002 3.13765 D100 -0.00247 -0.00000 0.00000 -0.00002 -0.00002 -0.00249 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 -0.00001 -0.00001 3.14010 D104 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000834 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-9.942532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674352 5.298345 7.287558 2 9 0 -1.138037 7.910688 3.752443 3 9 0 3.818749 9.714051 3.890327 4 8 0 3.131743 5.688420 4.876407 5 1 0 3.392897 5.428571 3.966915 6 7 0 5.362010 7.361375 0.982715 7 7 0 4.546647 5.968664 2.548575 8 7 0 5.013009 7.103246 3.124376 9 7 0 2.002957 7.549952 8.467924 10 7 0 -0.396935 9.351688 15.462544 11 6 0 4.776051 6.175390 1.265689 12 6 0 5.488622 7.918837 2.171559 13 6 0 4.923090 7.276389 4.564239 14 6 0 3.513648 7.003126 5.051565 15 6 0 2.371920 8.053224 4.904685 16 6 0 1.031612 7.535167 4.535046 17 6 0 0.076002 8.370313 4.094164 18 6 0 0.272335 9.803033 4.216021 19 6 0 1.549497 10.217289 4.189918 20 6 0 2.587019 9.407363 4.364603 21 6 0 3.010205 7.632031 6.282843 22 6 0 2.259016 6.940577 7.350203 23 6 0 1.041763 5.497525 8.870123 24 6 0 1.310566 6.747814 9.347468 25 6 0 0.937077 7.290381 10.666672 26 6 0 0.276887 6.508398 11.620331 27 6 0 -0.068461 7.033637 12.852638 28 6 0 0.244926 8.362038 13.155132 29 6 0 0.905390 9.152252 12.211173 30 6 0 1.246040 8.617303 10.980644 31 6 0 -0.110363 8.910278 14.432084 32 1 0 4.511033 5.444692 0.515183 33 1 0 5.902971 8.892625 2.386263 34 1 0 0.828046 6.477986 4.636186 35 1 0 -0.575389 10.420309 4.506568 36 1 0 3.610394 8.438015 6.691627 37 1 0 0.516652 4.688319 9.354567 38 1 0 0.029227 5.475384 11.404570 39 1 0 -0.579617 6.420308 13.585597 40 1 0 1.148070 10.182167 12.446339 41 1 0 1.757596 9.222504 10.242983 42 1 0 5.251713 8.282778 4.804703 43 1 0 5.584071 6.553544 5.049830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844257 4.942955 4.201195 0.000000 5 H 3.741260 5.170713 4.307268 0.981274 0.000000 6 N 7.589859 7.086872 4.046103 4.788915 4.064307 7 N 5.581878 6.126695 4.044510 2.738483 1.906443 8 N 5.633505 6.235527 2.971404 2.934366 2.477735 9 N 2.563391 5.677300 5.379110 4.199816 5.166359 10 N 9.356827 11.821683 12.321506 11.744675 12.724117 11 C 6.830275 6.646175 4.508578 3.997271 3.125296 12 C 6.898483 6.812626 2.994233 4.224434 3.717094 13 C 4.677971 6.148058 2.759696 2.414129 2.472391 14 C 3.359904 4.914221 2.964907 1.380212 1.915795 15 C 3.708643 3.696996 2.424992 2.484035 2.968267 16 C 3.604554 2.336849 3.596017 2.817367 3.214994 17 C 4.710570 1.342356 3.981876 4.140291 4.435294 18 C 5.629583 2.405208 3.562449 5.053946 5.379208 19 C 5.814376 3.568561 2.343610 4.846177 5.136115 20 C 5.124515 4.060889 1.355048 3.793311 4.079017 21 C 2.870548 4.867082 3.273024 2.402178 3.219504 22 C 1.744328 5.042318 4.700604 2.906754 3.875370 23 C 1.715912 6.063459 7.091482 4.511566 5.438202 24 C 2.544902 6.217093 6.698502 4.942609 5.918349 25 C 3.991264 7.245512 7.752229 6.396093 7.374559 26 C 4.710633 8.116163 9.087022 7.369062 8.333686 27 C 6.084304 9.204715 10.130057 8.698919 9.670228 28 C 6.771846 9.514561 10.021814 9.166200 10.145850 29 C 6.299674 8.790176 8.834012 8.411515 9.381966 30 C 4.983755 7.643954 7.621961 7.028225 7.998088 31 C 8.202166 10.775437 11.278857 10.592573 11.572160 32 H 7.343925 6.962254 5.486190 4.580624 3.628353 33 H 7.404239 7.239230 2.698320 4.914005 4.560548 34 H 3.022840 2.588266 4.469085 2.447068 2.850904 35 H 6.247380 2.680200 4.492995 6.022490 6.399685 36 H 3.736431 5.609321 3.085282 3.329325 4.065478 37 H 2.446412 6.671242 8.125254 5.281366 6.152037 38 H 4.437068 8.114695 9.422878 7.231038 8.163038 39 H 6.782660 9.961124 11.144175 9.495254 10.453873 40 H 7.123321 9.271986 8.975355 9.024001 9.976800 41 H 4.913297 7.227217 6.696731 6.571009 7.513798 42 H 5.279101 6.486494 2.222165 3.351135 3.507646 43 H 4.676415 6.979384 3.801265 2.606229 2.690634 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633967 6.149265 0.000000 10 N 15.709622 14.235675 13.658454 7.611205 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440186 12 C 1.319146 2.198325 1.341363 7.206257 14.606269 13 C 3.609320 2.432027 1.453021 4.882700 12.303762 14 C 4.483339 2.898648 2.443801 3.775276 11.366480 15 C 4.980075 3.824406 3.323749 3.617469 10.991858 16 C 5.603714 4.330759 4.245947 4.051081 11.169185 17 C 6.216185 5.305038 5.188447 4.849322 11.420456 18 C 6.505440 5.979340 5.563679 5.113718 11.275456 19 C 5.742617 5.452314 4.777924 5.061783 11.472138 20 C 4.829473 4.354624 3.568269 4.541844 11.492230 21 C 5.804791 4.367172 3.777134 2.407460 9.941466 22 C 7.095813 5.406802 5.046638 1.298538 8.870039 23 C 9.184208 7.243490 7.166781 2.301763 7.770742 24 C 9.314491 7.569956 7.249916 1.377109 6.862206 25 C 10.647257 8.982172 8.575223 2.457228 5.387853 26 C 11.821376 10.040862 9.745047 3.741901 4.827104 27 C 13.057278 11.340507 10.975667 4.876790 3.506118 28 C 13.242115 11.693249 11.177443 5.071496 2.591437 29 C 12.212575 10.805544 10.180414 4.217101 3.508167 30 C 10.884722 9.434463 8.843267 2.833007 4.829711 31 C 14.602449 13.098039 12.545061 6.472080 1.157071 32 H 2.148586 2.100119 3.132200 8.600503 16.210378 33 H 2.146465 3.227306 2.130427 7.348433 14.522006 34 H 5.889402 4.294825 4.493376 4.148704 11.268042 35 H 7.551644 7.063012 6.644061 5.529843 11.009414 36 H 6.067866 4.913160 4.058844 2.554944 9.686199 37 H 10.035469 8.012595 8.053843 3.344276 7.738800 38 H 11.857934 9.953846 9.800491 4.101626 5.628010 39 H 13.964999 12.177784 11.881962 5.842634 3.485583 40 H 12.535104 11.281385 10.550663 4.846357 3.489159 41 H 10.109805 8.807394 8.109471 2.451217 5.648231 42 H 3.933032 3.307923 2.066827 4.950821 12.109474 43 H 4.152508 2.770308 2.082224 5.049809 12.329909 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075742 3.610191 1.516141 0.000000 15 C 4.748516 4.147514 2.688465 1.558147 0.000000 16 C 5.153496 5.059467 3.900182 2.590438 1.483726 17 C 5.908335 5.761657 4.991182 3.821417 2.455347 18 C 6.492126 5.910978 5.304215 4.363911 2.818572 19 C 5.941272 4.987320 4.491118 3.864087 2.422901 20 C 4.984053 3.929943 3.168301 2.666629 1.473652 21 C 5.514694 4.809101 2.595998 1.471401 1.576112 22 C 6.628899 6.181076 3.869322 2.619495 2.689105 23 C 8.498931 8.396908 6.063802 4.791496 4.901592 24 C 8.812060 8.385768 6.017391 4.834618 4.750672 25 C 10.215645 9.658077 7.288907 6.184711 5.986751 26 C 11.294777 10.882592 8.483245 7.339623 7.202468 27 C 12.588220 12.072705 9.678433 8.584240 8.376453 28 C 12.910127 12.179147 9.842117 8.843018 8.525804 29 C 11.985297 11.105007 8.839478 7.917180 7.532817 30 C 10.620936 9.802415 7.515916 6.549931 6.205084 31 C 14.307712 13.514883 11.197303 10.235469 9.882692 32 H 1.080469 3.133793 4.463157 4.899210 5.536061 33 H 3.147856 1.079836 2.883742 4.047580 4.417620 34 H 5.199861 5.465473 4.172769 2.767810 2.221938 35 H 7.560459 6.962891 6.334100 5.356714 3.801081 36 H 5.993249 4.922225 2.756506 2.181300 2.207950 37 H 9.261955 9.314093 7.004430 5.732028 5.879290 38 H 11.216919 11.001088 8.601374 7.405124 7.374413 39 H 13.435896 13.013430 10.601771 9.482837 9.313228 40 H 12.418673 11.381307 9.209875 8.389573 7.931377 41 H 9.949260 8.987100 6.786445 5.912712 5.499275 42 H 4.146319 2.668712 1.085649 2.172399 2.890657 43 H 3.887881 3.187095 1.093252 2.118673 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753379 2.364672 1.342918 0.000000 20 C 2.439972 2.730168 2.352954 1.327760 0.000000 21 C 2.641781 3.734290 4.059672 3.632845 2.647741 22 C 3.128125 4.172707 4.686540 4.607349 3.886699 23 C 4.790092 5.656447 6.386712 6.666205 6.162334 24 C 4.884378 5.635056 6.061686 6.220504 5.790637 25 C 6.137238 6.716067 6.954581 7.133736 6.849816 26 C 7.198967 7.755661 8.104225 8.401574 8.147778 27 C 8.405001 8.861064 9.076170 9.369960 9.205047 28 C 8.695313 9.062546 9.054553 9.247644 9.157046 29 C 7.845624 8.196655 8.046536 8.117248 8.028799 30 C 6.539322 6.989536 6.936440 6.983266 6.796648 31 C 10.057157 10.353690 10.262136 10.457791 10.434421 32 H 5.712772 6.406080 7.117436 6.712083 5.850011 33 H 5.494552 6.094531 5.990068 4.894961 3.895423 34 H 1.081341 2.107192 3.397247 3.834323 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323709 36 H 3.480818 4.386722 4.374304 3.697521 2.720657 37 H 5.621166 6.436078 7.254285 7.636091 7.173252 38 H 7.241398 7.862877 8.394218 8.766304 8.459544 39 H 9.260208 9.711831 9.997881 10.355143 10.196902 40 H 8.343184 8.613418 8.285456 8.266248 8.245322 41 H 5.996224 6.431326 6.234363 6.137792 5.939483 42 H 4.294286 5.224989 5.239458 4.222167 2.925572 43 H 4.685453 5.878161 6.282432 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889075 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101013 4.727537 3.028291 2.508330 1.398862 27 C 7.280005 5.975165 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215523 4.270786 2.796418 29 C 6.471972 5.509341 4.953609 3.761157 2.419308 30 C 5.113940 4.125243 3.772140 2.483227 1.398127 31 C 8.819411 7.723129 6.626439 5.705139 4.230784 32 H 6.348451 7.350290 9.046748 9.484217 10.919361 33 H 5.014033 6.459845 8.786267 8.610968 9.787362 34 H 2.967342 3.102830 4.351230 4.743608 6.085938 35 H 4.877103 5.313064 6.774186 6.362261 7.073251 36 H 1.084869 2.121854 4.471039 3.898650 4.925917 37 H 4.931404 3.482237 1.079464 2.207231 2.944334 38 H 6.306302 4.853518 2.729311 2.737257 2.159375 39 H 8.227109 6.870855 5.071104 4.652074 3.402575 40 H 6.925274 6.141067 5.894615 4.628627 3.402081 41 H 4.447622 3.718438 4.033934 2.669433 2.141463 42 H 2.762738 4.151784 6.481431 6.206888 7.345992 43 H 3.050941 4.061713 6.028465 6.063850 7.327100 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407475 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932468 13.255539 13.655727 12.788388 11.412779 33 H 11.072731 12.192573 12.176351 11.025973 9.778865 34 H 7.005926 8.283874 8.744262 8.033562 6.708469 35 H 8.163030 9.021276 8.927881 7.947428 6.962909 36 H 6.255222 7.311929 7.287594 6.188099 4.900814 37 H 2.916138 4.251985 5.292857 5.313945 4.314284 38 H 1.083977 2.129459 3.382863 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384665 3.864703 3.392519 2.145918 1.082637 42 H 8.622650 9.727994 9.736727 8.631472 7.368824 43 H 8.446285 9.647043 9.872844 8.940256 7.632312 31 32 33 34 35 31 C 0.000000 32 H 15.068103 0.000000 33 H 13.463369 4.162532 0.000000 34 H 10.136878 5.622700 6.053717 0.000000 35 H 10.050489 8.158407 6.985604 4.186686 0.000000 36 H 8.601264 6.922399 4.898851 3.975929 5.121011 37 H 6.633194 9.729435 9.759400 5.055987 7.586262 38 H 4.580810 11.775665 11.291956 6.888712 8.508835 39 H 2.671459 14.060664 13.174270 9.059625 9.921129 40 H 2.672927 13.270481 11.201657 8.649963 8.128160 41 H 4.597318 10.792746 8.889375 6.311308 6.307457 42 H 11.037757 5.196472 2.577771 4.780637 6.213939 43 H 11.225305 4.789988 3.559154 4.774577 7.292870 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619197 2.249348 0.000000 39 H 8.315898 4.701404 2.453660 0.000000 40 H 6.497831 6.335622 4.948827 4.293529 0.000000 41 H 4.081716 4.784146 4.286893 4.948529 2.479366 42 H 2.505695 7.486134 8.872094 10.704079 8.879311 43 H 3.184671 6.905691 8.508904 10.529394 9.356995 41 42 43 41 H 0.000000 42 H 6.531984 0.000000 43 H 6.980981 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183522 0.0636782 0.0615113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2421255207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000204 0.000150 -0.000100 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2146 429. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2347 1826. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000700 0.000000087 -0.000000098 2 9 0.000000132 0.000001071 -0.000000242 3 9 0.000000564 -0.000000349 0.000000384 4 8 -0.000000320 -0.000000502 -0.000000553 5 1 -0.000000630 0.000000039 0.000000445 6 7 0.000000380 -0.000000311 -0.000000077 7 7 -0.000000197 -0.000000116 -0.000000192 8 7 -0.000000051 -0.000000280 0.000000029 9 7 -0.000000097 -0.000000088 -0.000000051 10 7 0.000000165 -0.000000095 -0.000000437 11 6 -0.000000272 -0.000000824 0.000000254 12 6 0.000000515 -0.000000651 0.000000665 13 6 0.000000223 -0.000000645 0.000000110 14 6 -0.000000066 0.000000323 0.000000091 15 6 0.000000411 -0.000000130 -0.000000422 16 6 0.000000010 0.000000685 -0.000000048 17 6 0.000000431 0.000000762 0.000000112 18 6 0.000000865 0.000000569 0.000000075 19 6 0.000001141 0.000000703 0.000000051 20 6 0.000000748 -0.000000021 0.000000182 21 6 -0.000000044 -0.000000386 0.000000372 22 6 -0.000000035 0.000000080 -0.000000175 23 6 -0.000000570 0.000000247 -0.000000308 24 6 -0.000000491 -0.000000039 -0.000000048 25 6 -0.000000313 0.000000147 -0.000000057 26 6 -0.000000477 0.000000169 -0.000000313 27 6 -0.000000548 0.000000352 0.000000010 28 6 -0.000000149 0.000000027 0.000000039 29 6 0.000000127 0.000000061 0.000000203 30 6 -0.000000033 -0.000000231 -0.000000009 31 6 -0.000000264 0.000000100 0.000000132 32 1 -0.000000231 -0.000000152 -0.000000117 33 1 0.000000575 -0.000000670 0.000000372 34 1 -0.000000136 0.000000458 -0.000000202 35 1 0.000000887 0.000001000 0.000000085 36 1 0.000000250 -0.000000355 0.000000097 37 1 -0.000000976 0.000000222 -0.000000310 38 1 -0.000000921 0.000000232 -0.000000299 39 1 -0.000000732 0.000000278 -0.000000314 40 1 0.000000412 -0.000000202 0.000000122 41 1 0.000000317 -0.000000120 0.000000086 42 1 0.000000256 -0.000000646 0.000000264 43 1 -0.000000152 -0.000000798 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001141 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000096 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= -2.18D-11 DEPred=-9.94D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 5.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00047 0.00274 0.00309 0.00799 0.01101 Eigenvalues --- 0.01337 0.01488 0.01579 0.01670 0.01810 Eigenvalues --- 0.01892 0.01921 0.02010 0.02094 0.02098 Eigenvalues --- 0.02121 0.02170 0.02180 0.02204 0.02214 Eigenvalues --- 0.02225 0.02233 0.02247 0.02256 0.02392 Eigenvalues --- 0.02453 0.02533 0.02550 0.02573 0.02619 Eigenvalues --- 0.02874 0.03762 0.04300 0.05284 0.05675 Eigenvalues --- 0.05871 0.05892 0.06525 0.06654 0.07506 Eigenvalues --- 0.08259 0.08514 0.09293 0.10468 0.12505 Eigenvalues --- 0.13176 0.14206 0.15808 0.15910 0.15997 Eigenvalues --- 0.16000 0.16003 0.16019 0.16024 0.16055 Eigenvalues --- 0.16588 0.17772 0.19379 0.19443 0.21099 Eigenvalues --- 0.22019 0.22537 0.22690 0.22926 0.23906 Eigenvalues --- 0.23924 0.24181 0.24357 0.24492 0.24997 Eigenvalues --- 0.25053 0.25649 0.25911 0.26963 0.28095 Eigenvalues --- 0.29266 0.30129 0.30805 0.31900 0.32859 Eigenvalues --- 0.33239 0.34206 0.34401 0.34984 0.35081 Eigenvalues --- 0.35317 0.35347 0.35362 0.35447 0.35450 Eigenvalues --- 0.35477 0.35632 0.35643 0.35761 0.35882 Eigenvalues --- 0.35979 0.36197 0.36643 0.40574 0.42304 Eigenvalues --- 0.42726 0.43062 0.44389 0.46067 0.46278 Eigenvalues --- 0.46918 0.47902 0.48804 0.49024 0.49661 Eigenvalues --- 0.51253 0.51511 0.52185 0.52821 0.53482 Eigenvalues --- 0.54530 0.56498 0.57219 0.59014 0.60844 Eigenvalues --- 0.64851 0.68045 1.32200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.66002750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59563 0.40437 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 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 -0.00000 -0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12554 A12 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14497 -0.00000 -0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 -0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 -0.00000 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0.00000 3.14088 A77 3.14203 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12970 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01057 -0.00000 0.00000 -0.00000 0.00000 -0.01057 D4 3.13524 -0.00000 0.00001 0.00000 0.00001 3.13525 D5 -0.80113 0.00000 -0.00001 -0.00000 -0.00001 -0.80114 D6 1.75662 -0.00000 -0.00001 -0.00000 -0.00001 1.75661 D7 2.97811 -0.00000 -0.00001 -0.00000 -0.00001 2.97810 D8 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D9 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D10 0.00911 -0.00000 -0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 0.00000 0.00000 0.00000 -3.12448 D12 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 0.00000 0.00000 0.00000 0.00001 3.12697 D14 0.00468 -0.00000 0.00000 -0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D18 -3.13026 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0.00000 0.00000 -0.93417 D37 2.83536 0.00000 0.00000 0.00000 0.00001 2.83536 D38 1.52779 -0.00000 0.00000 0.00000 0.00000 1.52779 D39 -0.04784 0.00000 0.00000 0.00000 0.00000 -0.04784 D40 -2.56729 -0.00000 -0.00000 -0.00000 -0.00000 -2.56730 D41 2.45172 0.00000 -0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 -0.00000 -0.00000 -0.00000 -0.00001 -0.06774 D43 0.09723 -0.00000 -0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35269 -0.00000 -0.00000 -0.00000 -0.00000 -2.35269 D46 0.21415 0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87675 -0.00000 -0.00000 -0.00001 -0.00001 -2.87675 D48 0.27801 -0.00000 -0.00000 -0.00001 -0.00001 0.27800 D49 -0.28584 -0.00000 -0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 -0.00000 -0.00000 -0.00000 -0.00000 2.86891 D51 2.28572 -0.00000 -0.00000 -0.00001 -0.00001 2.28571 D52 -0.84272 -0.00000 -0.00000 -0.00001 -0.00001 -0.84272 D53 0.08181 0.00000 0.00000 0.00001 0.00001 0.08182 D54 3.06643 0.00000 0.00000 0.00001 0.00001 3.06644 D55 -2.46765 -0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51696 -0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25107 0.00000 0.00000 0.00001 0.00001 1.25108 D58 -2.04749 0.00000 0.00000 0.00001 0.00001 -2.04749 D59 -0.19822 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 -0.00000 0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 -0.00000 0.00000 -0.12202 D76 2.99479 0.00000 0.00000 -0.00000 0.00000 2.99479 D77 1.21133 -0.00000 0.00000 -0.00000 -0.00000 1.21133 D78 -1.95504 0.00000 0.00000 -0.00000 0.00000 -1.95504 D79 -2.71493 -0.00000 0.00000 -0.00000 -0.00000 -2.71493 D80 0.40188 0.00000 0.00000 -0.00000 0.00000 0.40188 D81 0.00800 -0.00000 -0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 -0.00000 0.00000 -3.13544 D83 -3.13825 -0.00000 -0.00001 -0.00000 -0.00001 -3.13826 D84 0.00149 -0.00000 -0.00001 -0.00000 -0.00001 0.00148 D85 -3.10015 -0.00000 -0.00010 0.00000 -0.00010 -3.10025 D86 0.04157 -0.00000 -0.00010 0.00000 -0.00010 0.04147 D87 0.04338 -0.00000 -0.00011 0.00000 -0.00011 0.04327 D88 -3.09809 -0.00000 -0.00010 0.00000 -0.00010 -3.09819 D89 -3.13968 0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D90 0.00475 -0.00000 -0.00001 -0.00000 -0.00001 0.00473 D91 0.00179 0.00000 -0.00001 0.00000 -0.00001 0.00178 D92 -3.13697 -0.00000 -0.00001 -0.00000 -0.00001 -3.13698 D93 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13765 0.00000 0.00001 0.00000 0.00001 3.13766 D100 -0.00249 0.00000 0.00001 0.00000 0.00001 -0.00248 D101 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D103 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.173933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674387 5.298339 7.287570 2 9 0 -1.138048 7.910632 3.752460 3 9 0 3.818717 9.714055 3.890311 4 8 0 3.131769 5.688420 4.876418 5 1 0 3.392916 5.428572 3.966925 6 7 0 5.362009 7.361388 0.982709 7 7 0 4.546648 5.968681 2.548574 8 7 0 5.013006 7.103267 3.124371 9 7 0 2.002962 7.549956 8.467924 10 7 0 -0.396935 9.351696 15.462540 11 6 0 4.776052 6.175403 1.265687 12 6 0 5.488618 7.918855 2.171551 13 6 0 4.923092 7.276413 4.564234 14 6 0 3.513657 7.003134 5.051567 15 6 0 2.371914 8.053212 4.904682 16 6 0 1.031611 7.535138 4.535051 17 6 0 0.075988 8.370272 4.094174 18 6 0 0.272306 9.802995 4.216028 19 6 0 1.549461 10.217267 4.189915 20 6 0 2.586994 9.407353 4.364595 21 6 0 3.010208 7.632037 6.282842 22 6 0 2.259029 6.940579 7.350207 23 6 0 1.041793 5.497520 8.870133 24 6 0 1.310578 6.747815 9.347471 25 6 0 0.937080 7.290385 10.666671 26 6 0 0.276792 6.508435 11.620289 27 6 0 -0.068557 7.033675 12.852596 28 6 0 0.244926 8.362044 13.155129 29 6 0 0.905486 9.152226 12.211211 30 6 0 1.246136 8.617276 10.980683 31 6 0 -0.110364 8.910285 14.432081 32 1 0 4.511035 5.444702 0.515183 33 1 0 5.902964 8.892644 2.386252 34 1 0 0.828060 6.477955 4.636192 35 1 0 -0.575425 10.420261 4.506580 36 1 0 3.610385 8.438033 6.691621 37 1 0 0.516700 4.688305 9.354584 38 1 0 0.029047 5.475449 11.404494 39 1 0 -0.579792 6.420371 13.585522 40 1 0 1.148239 10.182116 12.446407 41 1 0 1.757765 9.222452 10.243051 42 1 0 5.251702 8.282807 4.804693 43 1 0 5.584086 6.553579 5.049823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844254 4.942959 4.201196 0.000000 5 H 3.741255 5.170711 4.307266 0.981273 0.000000 6 N 7.589862 7.086884 4.046102 4.788921 4.064314 7 N 5.581875 6.126686 4.044499 2.738483 1.906445 8 N 5.633504 6.235527 2.971398 2.934368 2.477739 9 N 2.563391 5.677290 5.379110 4.199814 5.166356 10 N 9.356827 11.821670 12.321506 11.744672 12.724113 11 C 6.830274 6.646175 4.508570 3.997274 3.125301 12 C 6.898486 6.812639 2.994236 4.224439 3.717101 13 C 4.677972 6.148059 2.759695 2.414129 2.472394 14 C 3.359903 4.914223 2.964907 1.380213 1.915795 15 C 3.708642 3.696996 2.424992 2.484034 2.968260 16 C 3.604552 2.336849 3.596016 2.817369 3.214988 17 C 4.710565 1.342356 3.981876 4.140294 4.435290 18 C 5.629576 2.405208 3.562448 5.053947 5.379204 19 C 5.814373 3.568562 2.343610 4.846178 5.136112 20 C 5.124513 4.060889 1.355047 3.793311 4.079013 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042313 4.700603 2.906752 3.875366 23 C 1.715912 6.063447 7.091481 4.511563 5.438197 24 C 2.544903 6.217077 6.698502 4.942607 5.918345 25 C 3.991264 7.245493 7.752229 6.396091 7.374556 26 C 4.710633 8.116074 9.087012 7.369065 8.333686 27 C 6.084304 9.204636 10.130049 8.698920 9.670228 28 C 6.771846 9.514545 10.021815 9.166198 10.145846 29 C 6.299674 8.790225 8.834022 8.411509 9.381960 30 C 4.983756 7.644009 7.621973 7.028219 7.998081 31 C 8.202166 10.775423 11.278858 10.592570 11.572156 32 H 7.343924 6.962250 5.486181 4.580628 3.628357 33 H 7.404243 7.239249 2.698332 4.914011 4.560555 34 H 3.022841 2.588267 4.469084 2.447070 2.850896 35 H 6.247371 2.680201 4.492994 6.022490 6.399680 36 H 3.736431 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671234 8.125254 5.281362 6.152031 38 H 4.437068 8.114545 9.422862 7.231045 8.163042 39 H 6.782660 9.961005 11.144162 9.495258 10.453874 40 H 7.123322 9.272080 8.975373 9.023992 9.976792 41 H 4.913297 7.227335 6.696753 6.570999 7.513788 42 H 5.279101 6.486495 2.222164 3.351135 3.507648 43 H 4.676418 6.979386 3.801264 2.606228 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633964 6.149265 0.000000 10 N 15.709624 14.235671 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206261 14.606271 13 C 3.609320 2.432028 1.453021 4.882703 12.303762 14 C 4.483342 2.898644 2.443800 3.775276 11.366479 15 C 4.980076 3.824393 3.323743 3.617470 10.991859 16 C 5.603719 4.330746 4.245944 4.051078 11.169183 17 C 6.216195 5.305027 5.188446 4.849312 11.420446 18 C 6.505449 5.979328 5.563676 5.113705 11.275442 19 C 5.742624 5.452303 4.777920 5.061776 11.472130 20 C 4.829476 4.354612 3.568264 4.541841 11.492228 21 C 5.804794 4.367168 3.777134 2.407460 9.941464 22 C 7.095815 5.406798 5.046637 1.298538 8.870038 23 C 9.184211 7.243487 7.166780 2.301763 7.770743 24 C 9.314495 7.569954 7.249917 1.377109 6.862206 25 C 10.647261 8.982170 8.575225 2.457228 5.387853 26 C 11.821382 10.040868 9.745059 3.741903 4.827104 27 C 13.057284 11.340512 10.975677 4.876791 3.506118 28 C 13.242117 11.693247 11.177443 5.071496 2.591436 29 C 12.212574 10.805535 10.180404 4.217099 3.508166 30 C 10.884721 9.434452 8.843256 2.833005 4.829710 31 C 14.602451 13.098036 12.545061 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348439 14.522010 34 H 5.889404 4.294811 4.493372 4.148705 11.268044 35 H 7.551654 7.063000 6.644058 5.529826 11.009394 36 H 6.067868 4.913158 4.058844 2.554945 9.686198 37 H 10.035471 8.012591 8.053841 3.344276 7.738803 38 H 11.857945 9.953859 9.800514 4.101629 5.628009 39 H 13.965007 12.177792 11.881979 5.842635 3.485584 40 H 12.535101 11.281371 10.550645 4.846354 3.489157 41 H 10.109801 8.807376 8.109448 2.451213 5.648230 42 H 3.933032 3.307923 2.066826 4.950823 12.109473 43 H 4.152505 2.770313 2.082224 5.049815 12.329913 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610195 1.516141 0.000000 15 C 4.748508 4.147517 2.688463 1.558146 0.000000 16 C 5.153490 5.059475 3.900182 2.590438 1.483725 17 C 5.908332 5.761668 4.991183 3.821418 2.455346 18 C 6.492123 5.910989 5.304214 4.363910 2.818570 19 C 5.941268 4.987329 4.491116 3.864086 2.422902 20 C 4.984046 3.929948 3.168299 2.666628 1.473652 21 C 5.514693 4.809105 2.595999 1.471400 1.576113 22 C 6.628898 6.181079 3.869323 2.619494 2.689106 23 C 8.498930 8.396911 6.063804 4.791496 4.901591 24 C 8.812060 8.385772 6.017394 4.834619 4.750671 25 C 10.215645 9.658081 7.288911 6.184711 5.986750 26 C 11.294780 10.882604 8.483267 7.339628 7.202448 27 C 12.588222 12.072715 9.678452 8.584244 8.376437 28 C 12.910126 12.179151 9.842120 8.843018 8.525805 29 C 11.985294 11.105002 8.839463 7.917175 7.532836 30 C 10.620932 9.802410 7.515899 6.549925 6.205106 31 C 14.307711 13.514886 11.197305 10.235468 9.882693 32 H 1.080469 3.133793 4.463157 4.899210 5.536052 33 H 3.147857 1.079836 2.883740 4.047585 4.417629 34 H 5.199854 5.465478 4.172769 2.767811 2.221938 35 H 7.560457 6.962902 6.334098 5.356712 3.801080 36 H 5.993249 4.922228 2.756508 2.181300 2.207951 37 H 9.261954 9.314095 7.004430 5.732027 5.879290 38 H 11.216925 11.001108 8.601413 7.405134 7.374378 39 H 13.435900 13.013446 10.601801 9.482844 9.313202 40 H 12.418667 11.381296 9.209847 8.389565 7.931408 41 H 9.949253 8.987088 6.786408 5.912702 5.499317 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887882 3.187090 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059666 3.632842 2.647740 22 C 3.128124 4.172702 4.686531 4.607344 3.886697 23 C 4.790087 5.656436 6.386699 6.666197 6.162330 24 C 4.884372 5.635042 6.061670 6.220494 5.790633 25 C 6.137231 6.716052 6.954562 7.133724 6.849812 26 C 7.198922 7.755589 8.104149 8.401523 8.147752 27 C 8.404963 8.861001 9.076102 9.369914 9.205024 28 C 8.695309 9.062534 9.054536 9.247634 9.157043 29 C 7.845656 8.196695 8.046576 8.117279 8.028819 30 C 6.539359 6.989582 6.936486 6.983302 6.796671 31 C 10.057154 10.353679 10.262121 10.457782 10.434419 32 H 5.712763 6.406074 7.117430 6.712076 5.850002 33 H 5.494565 6.094549 5.990086 4.894978 3.895437 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374295 3.697515 2.720654 37 H 5.621164 6.436071 7.254277 7.636087 7.173250 38 H 7.241319 7.862759 8.394098 8.766222 8.459500 39 H 9.260149 9.711737 9.997781 10.355075 10.196866 40 H 8.343240 8.613495 8.285538 8.266310 8.245360 41 H 5.996299 6.431428 6.234471 6.137875 5.939533 42 H 4.294286 5.224989 5.239455 4.222165 2.925570 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101015 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348450 7.350288 9.046747 9.484216 10.919360 33 H 5.014038 6.459850 8.786272 8.610974 9.787368 34 H 2.967344 3.102833 4.351229 4.743606 6.085935 35 H 4.877096 5.313053 6.774169 6.362239 7.073226 36 H 1.084869 2.121854 4.471040 3.898652 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306307 4.853521 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141065 5.894617 4.628627 3.402081 41 H 4.447616 3.718435 4.033937 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206891 7.345996 43 H 3.050944 4.061716 6.028470 6.063858 7.327109 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655725 12.788386 11.412777 33 H 11.072746 12.192587 12.176356 11.025969 9.778861 34 H 7.005886 8.283843 8.744263 8.033594 6.708506 35 H 8.162936 9.021190 8.927858 7.947475 6.962963 36 H 6.255235 7.311939 7.287594 6.188088 4.900802 37 H 2.916136 4.251985 5.292859 5.313949 4.314288 38 H 1.083977 2.129459 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622673 9.728013 9.736729 8.631455 7.368805 43 H 8.446327 9.647079 9.872850 8.940232 7.632284 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136879 5.622689 6.053727 0.000000 35 H 10.050467 8.158402 6.985623 4.186687 0.000000 36 H 8.601263 6.922398 4.898856 3.975931 5.121000 37 H 6.633197 9.729433 9.759403 5.055988 7.586250 38 H 4.580810 11.775664 11.291980 6.888640 8.508688 39 H 2.671459 14.060662 13.174289 9.059574 9.921004 40 H 2.672927 13.270479 11.201646 8.650017 8.128259 41 H 4.597317 10.792744 8.889361 6.311378 6.307585 42 H 11.037758 5.196472 2.577770 4.780637 6.213935 43 H 11.225310 4.789991 3.559146 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619219 2.249340 0.000000 39 H 8.315913 4.701402 2.453660 0.000000 40 H 6.497812 6.335627 4.948827 4.293529 0.000000 41 H 4.081688 4.784151 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872134 10.704109 8.879279 43 H 3.184676 6.905694 8.508975 10.529448 9.356948 41 42 43 41 H 0.000000 42 H 6.531943 0.000000 43 H 6.980920 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183527 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425869009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000082 -0.000061 0.000041 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2297 1572. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2347 1826. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000656 0.000000101 -0.000000185 2 9 0.000000316 0.000001184 -0.000000152 3 9 0.000000797 -0.000000224 0.000000234 4 8 -0.000000406 -0.000000112 -0.000000089 5 1 -0.000000429 -0.000000089 -0.000000065 6 7 0.000000313 -0.000000396 0.000000213 7 7 -0.000000218 -0.000000316 0.000000030 8 7 0.000000108 -0.000000475 0.000000062 9 7 -0.000000110 -0.000000069 -0.000000015 10 7 -0.000000025 0.000000067 -0.000000025 11 6 -0.000000086 -0.000000332 0.000000052 12 6 0.000000395 -0.000000595 0.000000247 13 6 0.000000070 -0.000000613 0.000000117 14 6 -0.000000092 -0.000000277 0.000000032 15 6 0.000000284 0.000000102 0.000000030 16 6 0.000000109 0.000000512 -0.000000081 17 6 0.000000353 0.000000777 -0.000000070 18 6 0.000000781 0.000000714 0.000000044 19 6 0.000000916 0.000000387 0.000000159 20 6 0.000000606 0.000000070 0.000000209 21 6 0.000000044 -0.000000190 0.000000052 22 6 -0.000000210 -0.000000055 -0.000000044 23 6 -0.000000698 0.000000176 -0.000000229 24 6 -0.000000386 0.000000018 -0.000000112 25 6 -0.000000300 0.000000042 -0.000000102 26 6 -0.000000592 0.000000169 -0.000000210 27 6 -0.000000529 0.000000153 -0.000000191 28 6 -0.000000159 0.000000056 -0.000000058 29 6 0.000000146 -0.000000046 0.000000031 30 6 0.000000064 -0.000000055 0.000000021 31 6 -0.000000080 0.000000075 0.000000013 32 1 -0.000000235 -0.000000174 -0.000000041 33 1 0.000000632 -0.000000727 0.000000314 34 1 -0.000000172 0.000000548 -0.000000159 35 1 0.000000931 0.000000951 0.000000054 36 1 0.000000257 -0.000000389 0.000000158 37 1 -0.000000951 0.000000290 -0.000000326 38 1 -0.000000857 0.000000258 -0.000000285 39 1 -0.000000727 0.000000257 -0.000000248 40 1 0.000000394 -0.000000126 0.000000139 41 1 0.000000260 -0.000000139 0.000000100 42 1 0.000000327 -0.000000698 0.000000244 43 1 -0.000000184 -0.000000813 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000018 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 67 DE= 3.91D-11 DEPred=-5.17D-11 R=-7.56D-01 Trust test=-7.56D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00254 0.00310 0.00797 0.01094 Eigenvalues --- 0.01346 0.01484 0.01566 0.01673 0.01810 Eigenvalues --- 0.01895 0.01916 0.02017 0.02095 0.02100 Eigenvalues --- 0.02121 0.02170 0.02180 0.02204 0.02214 Eigenvalues --- 0.02223 0.02233 0.02246 0.02254 0.02392 Eigenvalues --- 0.02451 0.02532 0.02549 0.02562 0.02618 Eigenvalues --- 0.02874 0.03746 0.04309 0.05270 0.05685 Eigenvalues --- 0.05871 0.05891 0.06538 0.06668 0.07502 Eigenvalues --- 0.08254 0.08465 0.09294 0.10530 0.12311 Eigenvalues --- 0.13177 0.14152 0.15803 0.15883 0.15997 Eigenvalues --- 0.16000 0.16004 0.16019 0.16025 0.16056 Eigenvalues --- 0.16539 0.17765 0.19351 0.19438 0.21102 Eigenvalues --- 0.22013 0.22571 0.22665 0.22932 0.23900 Eigenvalues --- 0.23909 0.24175 0.24355 0.24482 0.24996 Eigenvalues --- 0.25046 0.25651 0.25911 0.26963 0.28096 Eigenvalues --- 0.29261 0.30119 0.30809 0.31897 0.32849 Eigenvalues --- 0.33246 0.34193 0.34404 0.34984 0.35057 Eigenvalues --- 0.35296 0.35337 0.35363 0.35445 0.35447 Eigenvalues --- 0.35477 0.35635 0.35644 0.35767 0.35881 Eigenvalues --- 0.35977 0.36205 0.36687 0.40596 0.42320 Eigenvalues --- 0.42724 0.43101 0.44449 0.46067 0.46299 Eigenvalues --- 0.46904 0.47889 0.48797 0.49042 0.49599 Eigenvalues --- 0.51241 0.51489 0.52128 0.52814 0.53524 Eigenvalues --- 0.54529 0.56520 0.57175 0.59043 0.60735 Eigenvalues --- 0.64843 0.67901 1.32274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.55883270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.58406600D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 -0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 0.00000 0.00000 -0.00000 -0.00000 2.14943 A28 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A31 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 -0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 -0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 -0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A43 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A44 2.18784 -0.00000 0.00000 -0.00000 -0.00000 2.18784 A45 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 A46 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15437 A47 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93570 0.00000 0.00000 0.00000 0.00000 1.93570 A49 1.98956 -0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 A51 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A52 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A53 2.10160 -0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 -0.00000 0.00000 0.00000 0.00000 2.24654 A55 1.99235 0.00000 0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01057 -0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13525 -0.00000 0.00000 0.00000 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2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 0.00000 0.00000 0.08182 D54 3.06644 -0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 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0.00001 0.00001 -1.95503 D79 -2.71493 0.00000 0.00000 0.00000 0.00000 -2.71493 D80 0.40188 0.00000 0.00000 0.00001 0.00001 0.40189 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D84 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D85 -3.10025 -0.00000 0.00000 -0.00004 -0.00004 -3.10029 D86 0.04147 -0.00000 0.00000 -0.00003 -0.00003 0.04144 D87 0.04327 -0.00000 0.00000 -0.00004 -0.00004 0.04324 D88 -3.09819 0.00000 0.00000 -0.00004 -0.00004 -3.09823 D89 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D90 0.00473 0.00000 0.00000 -0.00000 -0.00000 0.00473 D91 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D93 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.095828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674408 5.298333 7.287578 2 9 0 -1.138051 7.910613 3.752475 3 9 0 3.818708 9.714055 3.890307 4 8 0 3.131778 5.688418 4.876420 5 1 0 3.392919 5.428574 3.966924 6 7 0 5.362006 7.361397 0.982704 7 7 0 4.546637 5.968692 2.548567 8 7 0 5.013004 7.103274 3.124366 9 7 0 2.002967 7.549955 8.467925 10 7 0 -0.396950 9.351704 15.462532 11 6 0 4.776041 6.175414 1.265680 12 6 0 5.488620 7.918860 2.171547 13 6 0 4.923095 7.276418 4.564229 14 6 0 3.513662 7.003134 5.051567 15 6 0 2.371915 8.053208 4.904685 16 6 0 1.031612 7.535128 4.535059 17 6 0 0.075985 8.370258 4.094184 18 6 0 0.272297 9.802982 4.216034 19 6 0 1.549451 10.217259 4.189917 20 6 0 2.586988 9.407349 4.364596 21 6 0 3.010214 7.632036 6.282843 22 6 0 2.259040 6.940577 7.350210 23 6 0 1.041811 5.497514 8.870140 24 6 0 1.310587 6.747813 9.347473 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276761 6.508447 11.620276 27 6 0 -0.068592 7.033689 12.852580 28 6 0 0.244920 8.362048 13.155125 29 6 0 0.905513 9.152219 12.211221 30 6 0 1.246167 8.617267 10.980694 31 6 0 -0.110375 8.910292 14.432075 32 1 0 4.511019 5.444717 0.515175 33 1 0 5.902973 8.892647 2.386250 34 1 0 0.828065 6.477945 4.636203 35 1 0 -0.575434 10.420245 4.506588 36 1 0 3.610389 8.438035 6.691620 37 1 0 0.516726 4.688297 9.354593 38 1 0 0.028990 5.475470 11.404470 39 1 0 -0.579854 6.420395 13.585495 40 1 0 1.148289 10.182102 12.446426 41 1 0 1.757821 9.222435 10.243073 42 1 0 5.251703 8.282812 4.804688 43 1 0 5.584092 6.553585 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589865 7.086890 4.046100 4.788925 4.064318 7 N 5.581873 6.126674 4.044488 2.738481 1.906444 8 N 5.633504 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677282 5.379110 4.199814 5.166356 10 N 9.356827 11.821650 12.321504 11.744673 12.724113 11 C 6.830275 6.646168 4.508562 3.997276 3.125303 12 C 6.898489 6.812648 2.994238 4.224442 3.717105 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424992 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817368 3.214983 17 C 4.710568 1.342356 3.981876 4.140294 4.435285 18 C 5.629579 2.405208 3.562448 5.053946 5.379198 19 C 5.814375 3.568562 2.343610 4.846178 5.136107 20 C 5.124514 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438197 24 C 2.544903 6.217068 6.698502 4.942608 5.918345 25 C 3.991264 7.245479 7.752228 6.396092 7.374556 26 C 4.710633 8.116036 9.087009 7.369067 8.333688 27 C 6.084305 9.204599 10.130045 8.698922 9.670229 28 C 6.771846 9.514527 10.021813 9.166199 10.145847 29 C 6.299674 8.790228 8.834024 8.411508 9.381959 30 C 4.983756 7.644018 7.621975 7.028218 7.998080 31 C 8.202167 10.775404 11.278857 10.592571 11.572157 32 H 7.343925 6.962237 5.486170 4.580629 3.628358 33 H 7.404247 7.239266 2.698344 4.914016 4.560559 34 H 3.022842 2.588267 4.469084 2.447070 2.850892 35 H 6.247374 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671232 8.125254 5.281361 6.152030 38 H 4.437069 8.114489 9.422856 7.231049 8.163045 39 H 6.782660 9.960954 11.144156 9.495261 10.453877 40 H 7.123322 9.272097 8.975376 9.023991 9.976790 41 H 4.913297 7.227365 6.696759 6.570996 7.513785 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303767 14 C 4.483345 2.898641 2.443800 3.775277 11.366480 15 C 4.980079 3.824384 3.323742 3.617467 10.991854 16 C 5.603724 4.330736 4.245943 4.051072 11.169172 17 C 6.216199 5.305015 5.188444 4.849306 11.420431 18 C 6.505451 5.979315 5.563673 5.113699 11.275427 19 C 5.742625 5.452290 4.777917 5.061772 11.472119 20 C 4.829476 4.354601 3.568261 4.541839 11.492222 21 C 5.804796 4.367165 3.777133 2.407460 9.941464 22 C 7.095818 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647263 8.982169 8.575226 2.457228 5.387853 26 C 11.821386 10.040870 9.745065 3.741903 4.827104 27 C 13.057288 11.340514 10.975683 4.876791 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212574 10.805531 10.180402 4.217098 3.508166 30 C 10.884721 9.434449 8.843253 2.833004 4.829710 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889411 4.294803 4.493372 4.148698 11.268033 35 H 7.551656 7.062987 6.644056 5.529820 11.009376 36 H 6.067869 4.913156 4.058844 2.554946 9.686200 37 H 10.035474 8.012590 8.053842 3.344276 7.738804 38 H 11.857951 9.953865 9.800524 4.101631 5.628009 39 H 13.965011 12.177796 11.881987 5.842636 3.485584 40 H 12.535099 11.281365 10.550640 4.846353 3.489158 41 H 10.109800 8.807370 8.109442 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109478 43 H 4.152503 2.770317 2.082225 5.049820 12.329923 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147523 2.688463 1.558145 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483725 17 C 5.908325 5.761677 4.991182 3.821418 2.455346 18 C 6.492114 5.910995 5.304213 4.363910 2.818570 19 C 5.941258 4.987334 4.491116 3.864086 2.422902 20 C 4.984038 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385776 6.017396 4.834619 4.750668 25 C 10.215645 9.658085 7.288914 6.184712 5.986746 26 C 11.294781 10.882610 8.483277 7.339630 7.202438 27 C 12.588223 12.072722 9.678461 8.584246 8.376428 28 C 12.910125 12.179154 9.842124 8.843019 8.525800 29 C 11.985292 11.105003 8.839461 7.917174 7.532837 30 C 10.620930 9.802411 7.515896 6.549924 6.205108 31 C 14.307710 13.514889 11.197309 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560447 6.962909 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732027 5.879289 38 H 11.216928 11.001117 8.601428 7.405138 7.374364 39 H 13.435902 13.013454 10.601813 9.482847 9.313189 40 H 12.418664 11.381295 9.209842 8.389563 7.931413 41 H 9.949250 8.987085 6.786398 5.912699 5.499326 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128123 4.172700 4.686531 4.607344 3.886697 23 C 4.790084 5.656432 6.386697 6.666196 6.162330 24 C 4.884366 5.635035 6.061664 6.220490 5.790630 25 C 6.137223 6.716041 6.954552 7.133718 6.849808 26 C 7.198901 7.755560 8.104120 8.401503 8.147740 27 C 8.404942 8.860972 9.076074 9.369894 9.205012 28 C 8.695299 9.062520 9.054523 9.247625 9.157038 29 C 7.845658 8.196698 8.046581 8.117283 8.028822 30 C 6.539364 6.989590 6.936495 6.983310 6.796675 31 C 10.057144 10.353664 10.262106 10.457772 10.434413 32 H 5.712754 6.406062 7.117415 6.712062 5.849991 33 H 5.494579 6.094565 5.990103 4.894994 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241288 7.862715 8.394056 8.766193 8.459483 39 H 9.260122 9.711698 9.997742 10.355047 10.196851 40 H 8.343249 8.613510 8.285556 8.266324 8.245367 41 H 5.996316 6.431455 6.234502 6.137898 5.939546 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014044 6.459856 8.786276 8.610979 9.787374 34 H 2.967343 3.102830 4.351224 4.743599 6.085926 35 H 4.877096 5.313053 6.774168 6.362233 7.073214 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061717 6.028472 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072755 12.192596 12.176362 11.025971 9.778863 34 H 7.005865 8.283822 8.744252 8.033595 6.708508 35 H 8.162901 9.021155 8.927842 7.947482 6.962975 36 H 6.255240 7.311944 7.287596 6.188086 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728022 9.736732 8.631452 7.368801 43 H 8.446345 9.647097 9.872859 8.940230 7.632280 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136868 5.622684 6.053740 0.000000 35 H 10.050450 8.158386 6.985639 4.186687 0.000000 36 H 8.601265 6.922395 4.898860 3.975930 5.121000 37 H 6.633198 9.729433 9.759407 5.055985 7.586251 38 H 4.580810 11.775665 11.291992 6.888608 8.508638 39 H 2.671459 14.060662 13.174300 9.059547 9.920957 40 H 2.672927 13.270476 11.201646 8.650024 8.128282 41 H 4.597318 10.792741 8.889360 6.311392 6.307622 42 H 11.037762 5.196472 2.577769 4.780638 6.213937 43 H 11.225320 4.789994 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619227 2.249338 0.000000 39 H 8.315920 4.701402 2.453660 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081680 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872149 10.704122 8.879272 43 H 3.184678 6.905694 8.509002 10.529472 9.356940 41 42 43 41 H 0.000000 42 H 6.531932 0.000000 43 H 6.980905 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428656814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000037 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2458 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000652 0.000000143 -0.000000187 2 9 0.000000147 0.000001145 -0.000000218 3 9 0.000000577 -0.000000293 0.000000345 4 8 -0.000000398 -0.000000189 -0.000000144 5 1 -0.000000463 -0.000000121 -0.000000033 6 7 0.000000265 -0.000000432 0.000000220 7 7 -0.000000191 -0.000000393 -0.000000002 8 7 0.000000155 -0.000000422 0.000000176 9 7 -0.000000067 -0.000000049 -0.000000043 10 7 -0.000000018 0.000000083 0.000000037 11 6 -0.000000057 -0.000000306 0.000000016 12 6 0.000000340 -0.000000579 0.000000169 13 6 0.000000066 -0.000000572 0.000000147 14 6 -0.000000107 -0.000000179 -0.000000013 15 6 0.000000220 0.000000357 -0.000000045 16 6 0.000000263 0.000000476 0.000000018 17 6 0.000000417 0.000000574 -0.000000019 18 6 0.000000824 0.000000897 0.000000006 19 6 0.000001306 0.000000213 0.000000195 20 6 0.000000567 0.000000075 0.000000083 21 6 0.000000046 -0.000000176 0.000000141 22 6 -0.000000212 -0.000000068 -0.000000126 23 6 -0.000000720 0.000000169 -0.000000265 24 6 -0.000000417 0.000000009 -0.000000045 25 6 -0.000000316 0.000000068 -0.000000084 26 6 -0.000000571 0.000000176 -0.000000165 27 6 -0.000000457 0.000000271 -0.000000132 28 6 -0.000000170 0.000000073 0.000000005 29 6 0.000000044 -0.000000086 0.000000109 30 6 0.000000014 -0.000000041 0.000000049 31 6 -0.000000028 -0.000000033 -0.000000268 32 1 -0.000000205 -0.000000165 -0.000000010 33 1 0.000000629 -0.000000719 0.000000332 34 1 -0.000000183 0.000000576 -0.000000183 35 1 0.000000817 0.000001018 0.000000090 36 1 0.000000243 -0.000000419 0.000000140 37 1 -0.000000956 0.000000264 -0.000000307 38 1 -0.000000831 0.000000238 -0.000000279 39 1 -0.000000685 0.000000254 -0.000000268 40 1 0.000000380 -0.000000156 0.000000113 41 1 0.000000245 -0.000000127 0.000000084 42 1 0.000000308 -0.000000727 0.000000233 43 1 -0.000000168 -0.000000828 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000058 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 68 DE= -2.55D-11 DEPred=-3.10D-12 R= 8.23D+00 Trust test= 8.23D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00252 0.00286 0.00798 0.01104 Eigenvalues --- 0.01327 0.01483 0.01574 0.01687 0.01810 Eigenvalues --- 0.01894 0.01919 0.02030 0.02094 0.02097 Eigenvalues --- 0.02122 0.02170 0.02181 0.02208 0.02210 Eigenvalues --- 0.02226 0.02232 0.02247 0.02253 0.02392 Eigenvalues --- 0.02457 0.02520 0.02547 0.02564 0.02620 Eigenvalues --- 0.02863 0.03743 0.04342 0.05251 0.05692 Eigenvalues --- 0.05876 0.05906 0.06546 0.06667 0.07497 Eigenvalues --- 0.08268 0.08486 0.09295 0.10524 0.12416 Eigenvalues --- 0.13172 0.14162 0.15807 0.15895 0.15998 Eigenvalues --- 0.16000 0.16003 0.16019 0.16027 0.16055 Eigenvalues --- 0.16532 0.17787 0.19330 0.19455 0.21097 Eigenvalues --- 0.22020 0.22572 0.22673 0.22934 0.23904 Eigenvalues --- 0.23926 0.24212 0.24354 0.24490 0.24996 Eigenvalues --- 0.25045 0.25624 0.25911 0.26954 0.28109 Eigenvalues --- 0.29271 0.30115 0.30783 0.31886 0.32838 Eigenvalues --- 0.33271 0.34220 0.34403 0.34984 0.35059 Eigenvalues --- 0.35323 0.35357 0.35363 0.35445 0.35451 Eigenvalues --- 0.35477 0.35642 0.35654 0.35785 0.35884 Eigenvalues --- 0.35978 0.36220 0.36715 0.40721 0.42333 Eigenvalues --- 0.42728 0.43174 0.45295 0.46067 0.46302 Eigenvalues --- 0.46902 0.47906 0.48795 0.49052 0.49676 Eigenvalues --- 0.51236 0.51578 0.52137 0.52826 0.53508 Eigenvalues --- 0.54516 0.56533 0.57236 0.59102 0.60742 Eigenvalues --- 0.64849 0.68166 1.32253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.94796758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11835 0.88165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 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D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14115 D111 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000019 0.000004 NO Predicted change in Energy=-1.925840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674401 5.298334 7.287575 2 9 0 -1.138048 7.910632 3.752474 3 9 0 3.818719 9.714052 3.890311 4 8 0 3.131771 5.688418 4.876418 5 1 0 3.392911 5.428574 3.966922 6 7 0 5.362007 7.361393 0.982704 7 7 0 4.546632 5.968689 2.548566 8 7 0 5.013003 7.103268 3.124366 9 7 0 2.002967 7.549954 8.467925 10 7 0 -0.396954 9.351703 15.462531 11 6 0 4.776037 6.175412 1.265679 12 6 0 5.488623 7.918854 2.171549 13 6 0 4.923094 7.276410 4.564230 14 6 0 3.513660 7.003131 5.051567 15 6 0 2.371917 8.053211 4.904686 16 6 0 1.031613 7.535137 4.535059 17 6 0 0.075989 8.370271 4.094184 18 6 0 0.272308 9.802994 4.216035 19 6 0 1.549464 10.217266 4.189919 20 6 0 2.586997 9.407351 4.364598 21 6 0 3.010215 7.632034 6.282844 22 6 0 2.259038 6.940576 7.350210 23 6 0 1.041804 5.497515 8.870137 24 6 0 1.310584 6.747813 9.347473 25 6 0 0.937083 7.290384 10.666671 26 6 0 0.276792 6.508436 11.620289 27 6 0 -0.068563 7.033677 12.852593 28 6 0 0.244918 8.362047 13.155125 29 6 0 0.905480 9.152228 12.211208 30 6 0 1.246136 8.617276 10.980682 31 6 0 -0.110378 8.910290 14.432074 32 1 0 4.511013 5.444716 0.515173 33 1 0 5.902979 8.892638 2.386253 34 1 0 0.828062 6.477954 4.636201 35 1 0 -0.575421 10.420261 4.506589 36 1 0 3.610393 8.438029 6.691622 37 1 0 0.516714 4.688300 9.354589 38 1 0 0.029048 5.475449 11.404494 39 1 0 -0.579799 6.420375 13.585518 40 1 0 1.148232 10.182119 12.446403 41 1 0 1.757766 9.222452 10.243051 42 1 0 5.251707 8.282803 4.804690 43 1 0 5.584088 6.553573 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589865 7.086889 4.046100 4.788925 4.064318 7 N 5.581873 6.126673 4.044488 2.738482 1.906445 8 N 5.633504 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677283 5.379110 4.199814 5.166356 10 N 9.356827 11.821647 12.321504 11.744673 12.724113 11 C 6.830275 6.646167 4.508562 3.997276 3.125303 12 C 6.898488 6.812647 2.994238 4.224442 3.717105 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817368 3.214983 17 C 4.710570 1.342356 3.981876 4.140293 4.435284 18 C 5.629581 2.405208 3.562448 5.053946 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906752 3.875365 23 C 1.715912 6.063445 7.091481 4.511563 5.438196 24 C 2.544903 6.217070 6.698502 4.942608 5.918345 25 C 3.991264 7.245481 7.752228 6.396091 7.374556 26 C 4.710633 8.116060 9.087011 7.369065 8.333686 27 C 6.084304 9.204619 10.130047 8.698921 9.670228 28 C 6.771846 9.514527 10.021813 9.166199 10.145847 29 C 6.299674 8.790207 8.834021 8.411510 9.381960 30 C 4.983756 7.643995 7.621972 7.028219 7.998081 31 C 8.202166 10.775402 11.278856 10.592571 11.572157 32 H 7.343925 6.962237 5.486170 4.580629 3.628358 33 H 7.404246 7.239265 2.698343 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247377 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671233 8.125254 5.281361 6.152030 38 H 4.437068 8.114533 9.422861 7.231046 8.163042 39 H 6.782660 9.960987 11.144160 9.495259 10.453875 40 H 7.123322 9.272062 8.975371 9.023993 9.976792 41 H 4.913297 7.227323 6.696752 6.570999 7.513788 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676414 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709626 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303769 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980078 3.824385 3.323742 3.617467 10.991853 16 C 5.603723 4.330736 4.245943 4.051072 11.169171 17 C 6.216198 5.305015 5.188443 4.849307 11.420429 18 C 6.505450 5.979314 5.563672 5.113701 11.275427 19 C 5.742623 5.452290 4.777917 5.061773 11.472119 20 C 4.829475 4.354601 3.568260 4.541839 11.492222 21 C 5.804795 4.367165 3.777133 2.407460 9.941465 22 C 7.095818 5.406796 5.046637 1.298538 8.870039 23 C 9.184214 7.243486 7.166781 2.301763 7.770743 24 C 9.314497 7.569952 7.249918 1.377109 6.862206 25 C 10.647263 8.982169 8.575226 2.457228 5.387853 26 C 11.821385 10.040868 9.745061 3.741903 4.827104 27 C 13.057287 11.340512 10.975680 4.876791 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212576 10.805534 10.180406 4.217099 3.508166 30 C 10.884722 9.434451 8.843258 2.833005 4.829710 31 C 14.602453 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522016 34 H 5.889411 4.294804 4.493373 4.148698 11.268030 35 H 7.551654 7.062987 6.644055 5.529822 11.009375 36 H 6.067869 4.913156 4.058844 2.554946 9.686201 37 H 10.035474 8.012590 8.053842 3.344276 7.738803 38 H 11.857948 9.953860 9.800516 4.101629 5.628009 39 H 13.965009 12.177793 11.881981 5.842635 3.485584 40 H 12.535102 11.281370 10.550647 4.846354 3.489158 41 H 10.109802 8.807375 8.109450 2.451213 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109479 43 H 4.152503 2.770317 2.082224 5.049820 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558146 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483725 17 C 5.908324 5.761676 4.991182 3.821418 2.455346 18 C 6.492113 5.910994 5.304213 4.363910 2.818570 19 C 5.941257 4.987333 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791495 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986746 26 C 11.294780 10.882607 8.483270 7.339628 7.202444 27 C 12.588223 12.072719 9.678456 8.584245 8.376433 28 C 12.910126 12.179155 9.842125 8.843019 8.525799 29 C 11.985293 11.105006 8.839467 7.917176 7.532831 30 C 10.620931 9.802413 7.515903 6.549926 6.205101 31 C 14.307711 13.514890 11.197310 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199853 5.465486 4.172769 2.767811 2.221938 35 H 7.560446 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879289 38 H 11.216926 11.001112 8.601416 7.405134 7.374375 39 H 13.435901 13.013450 10.601805 9.482844 9.313197 40 H 12.418666 11.381300 9.209852 8.389566 7.931403 41 H 9.949252 8.987091 6.786412 5.912703 5.499313 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790085 5.656435 6.386700 6.666198 6.162330 24 C 4.884366 5.635037 6.061667 6.220492 5.790631 25 C 6.137224 6.716043 6.954555 7.133720 6.849809 26 C 7.198913 7.755579 8.104141 8.401518 8.147748 27 C 8.404953 8.860988 9.076091 9.369907 9.205019 28 C 8.695298 9.062519 9.054524 9.247626 9.157038 29 C 7.845646 8.196682 8.046564 8.117271 8.028815 30 C 6.539350 6.989571 6.936477 6.983296 6.796667 31 C 10.057142 10.353663 10.262106 10.457772 10.434413 32 H 5.712754 6.406061 7.117414 6.712061 5.849991 33 H 5.494578 6.094564 5.990101 4.894992 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697516 2.720655 37 H 5.621163 6.436071 7.254279 7.636088 7.173250 38 H 7.241312 7.862750 8.394091 8.766218 8.459497 39 H 9.260138 9.711724 9.997770 10.355067 10.196862 40 H 8.343230 8.613481 8.285525 8.266302 8.245355 41 H 5.996291 6.431419 6.234463 6.137870 5.939530 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102830 4.351225 4.743599 6.085926 35 H 4.877097 5.313054 6.774171 6.362236 7.073218 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853521 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925271 6.141065 5.894617 4.628627 3.402081 41 H 4.447617 3.718435 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050944 4.061717 6.028471 6.063862 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072752 12.192593 12.176362 11.025975 9.778866 34 H 7.005876 8.283831 8.744251 8.033583 6.708495 35 H 8.162927 9.021177 8.927843 7.947461 6.962952 36 H 6.255237 7.311942 7.287597 6.188091 4.900804 37 H 2.916136 4.251984 5.292859 5.313949 4.314288 38 H 1.083977 2.129459 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622676 9.728017 9.736733 8.631459 7.368809 43 H 8.446334 9.647088 9.872860 8.940241 7.632292 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136866 5.622685 6.053739 0.000000 35 H 10.050450 8.158385 6.985637 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121001 37 H 6.633197 9.729433 9.759407 5.055985 7.586253 38 H 4.580810 11.775664 11.291985 6.888630 8.508681 39 H 2.671459 14.060662 13.174295 9.059561 9.920991 40 H 2.672927 13.270476 11.201652 8.650005 8.128243 41 H 4.597317 10.792741 8.889367 6.311369 6.307575 42 H 11.037763 5.196472 2.577770 4.780638 6.213937 43 H 11.225322 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619221 2.249340 0.000000 39 H 8.315916 4.701402 2.453660 0.000000 40 H 6.497815 6.335627 4.948827 4.293529 0.000000 41 H 4.081690 4.784151 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872136 10.704113 8.879284 43 H 3.184678 6.905693 8.508981 10.529457 9.356958 41 42 43 41 H 0.000000 42 H 6.531946 0.000000 43 H 6.980927 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428713110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000023 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1767 1308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2839 106. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000662 0.000000101 -0.000000174 2 9 0.000000332 0.000001187 -0.000000156 3 9 0.000000902 -0.000000206 0.000000223 4 8 -0.000000417 -0.000000104 -0.000000099 5 1 -0.000000436 -0.000000134 -0.000000093 6 7 0.000000309 -0.000000395 0.000000153 7 7 -0.000000190 -0.000000323 0.000000024 8 7 0.000000144 -0.000000488 0.000000111 9 7 -0.000000110 -0.000000069 -0.000000059 10 7 -0.000000014 0.000000068 -0.000000010 11 6 -0.000000101 -0.000000360 0.000000080 12 6 0.000000338 -0.000000580 0.000000254 13 6 0.000000026 -0.000000613 0.000000112 14 6 -0.000000043 -0.000000197 0.000000058 15 6 0.000000293 -0.000000015 0.000000064 16 6 0.000000036 0.000000526 -0.000000107 17 6 0.000000380 0.000000852 -0.000000078 18 6 0.000000780 0.000000694 0.000000106 19 6 0.000000744 0.000000461 0.000000144 20 6 0.000000610 0.000000029 0.000000206 21 6 0.000000075 -0.000000229 0.000000082 22 6 -0.000000228 -0.000000018 -0.000000046 23 6 -0.000000706 0.000000149 -0.000000253 24 6 -0.000000375 0.000000044 -0.000000127 25 6 -0.000000314 0.000000065 -0.000000095 26 6 -0.000000601 0.000000157 -0.000000168 27 6 -0.000000508 0.000000234 -0.000000156 28 6 -0.000000161 0.000000073 -0.000000027 29 6 0.000000101 -0.000000077 0.000000092 30 6 0.000000053 -0.000000029 0.000000045 31 6 -0.000000056 0.000000019 -0.000000131 32 1 -0.000000216 -0.000000174 -0.000000038 33 1 0.000000648 -0.000000701 0.000000324 34 1 -0.000000162 0.000000544 -0.000000162 35 1 0.000000984 0.000000924 0.000000028 36 1 0.000000256 -0.000000386 0.000000141 37 1 -0.000000948 0.000000270 -0.000000311 38 1 -0.000000879 0.000000258 -0.000000298 39 1 -0.000000740 0.000000267 -0.000000278 40 1 0.000000423 -0.000000162 0.000000138 41 1 0.000000289 -0.000000150 0.000000106 42 1 0.000000322 -0.000000695 0.000000245 43 1 -0.000000180 -0.000000814 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 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 69 DE= -1.32D-11 DEPred=-1.93D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00045 0.00286 0.00314 0.00795 0.01090 Eigenvalues --- 0.01340 0.01485 0.01589 0.01674 0.01810 Eigenvalues --- 0.01892 0.01925 0.02014 0.02094 0.02099 Eigenvalues --- 0.02122 0.02170 0.02180 0.02205 0.02213 Eigenvalues --- 0.02223 0.02233 0.02247 0.02249 0.02391 Eigenvalues --- 0.02455 0.02530 0.02551 0.02562 0.02620 Eigenvalues --- 0.02878 0.03769 0.04332 0.05272 0.05679 Eigenvalues --- 0.05869 0.05884 0.06536 0.06669 0.07501 Eigenvalues --- 0.08249 0.08468 0.09295 0.10539 0.12587 Eigenvalues --- 0.13191 0.14197 0.15798 0.15885 0.15998 Eigenvalues --- 0.16000 0.16003 0.16020 0.16027 0.16055 Eigenvalues --- 0.16530 0.17784 0.19356 0.19537 0.21099 Eigenvalues --- 0.22023 0.22567 0.22697 0.22929 0.23897 Eigenvalues --- 0.23940 0.24165 0.24359 0.24479 0.24997 Eigenvalues --- 0.25056 0.25637 0.25907 0.26971 0.28108 Eigenvalues --- 0.29278 0.30118 0.30809 0.31878 0.32839 Eigenvalues --- 0.33249 0.34242 0.34406 0.34989 0.35084 Eigenvalues --- 0.35285 0.35335 0.35363 0.35446 0.35452 Eigenvalues --- 0.35477 0.35624 0.35644 0.35772 0.35881 Eigenvalues --- 0.35978 0.36206 0.36697 0.40656 0.42320 Eigenvalues --- 0.42728 0.43122 0.44612 0.46070 0.46293 Eigenvalues --- 0.46921 0.47924 0.48817 0.49066 0.49645 Eigenvalues --- 0.51251 0.51608 0.52258 0.52814 0.53510 Eigenvalues --- 0.54561 0.56537 0.57153 0.59063 0.60649 Eigenvalues --- 0.64845 0.68060 1.32576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.81300864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58540 0.41460 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 3.29630 0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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0.00000 2.12208 A59 2.08767 -0.00000 -0.00000 0.00000 0.00000 2.08767 A60 2.07344 -0.00000 -0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 -0.00000 0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 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0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 -0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 0.00000 -0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00473 D91 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13698 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 -0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D103 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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=-5.704025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674402 5.298334 7.287576 2 9 0 -1.138049 7.910625 3.752471 3 9 0 3.818714 9.714053 3.890309 4 8 0 3.131773 5.688418 4.876419 5 1 0 3.392915 5.428573 3.966923 6 7 0 5.362006 7.361394 0.982705 7 7 0 4.546639 5.968688 2.548568 8 7 0 5.013004 7.103270 3.124367 9 7 0 2.002965 7.549955 8.467924 10 7 0 -0.396948 9.351701 15.462533 11 6 0 4.776043 6.175411 1.265681 12 6 0 5.488620 7.918857 2.171549 13 6 0 4.923094 7.276414 4.564231 14 6 0 3.513660 7.003133 5.051567 15 6 0 2.371915 8.053210 4.904684 16 6 0 1.031612 7.535134 4.535057 17 6 0 0.075987 8.370266 4.094181 18 6 0 0.272303 9.802990 4.216032 19 6 0 1.549459 10.217263 4.189916 20 6 0 2.586992 9.407351 4.364596 21 6 0 3.010213 7.632036 6.282843 22 6 0 2.259036 6.940577 7.350209 23 6 0 1.041806 5.497515 8.870138 24 6 0 1.310584 6.747814 9.347473 25 6 0 0.937083 7.290385 10.666671 26 6 0 0.276779 6.508440 11.620283 27 6 0 -0.068574 7.033681 12.852588 28 6 0 0.244921 8.362047 13.155126 29 6 0 0.905495 9.152224 12.211214 30 6 0 1.246148 8.617272 10.980687 31 6 0 -0.110374 8.910289 14.432076 32 1 0 4.511021 5.444713 0.515176 33 1 0 5.902972 8.892644 2.386252 34 1 0 0.828062 6.477951 4.636200 35 1 0 -0.575427 10.420255 4.506585 36 1 0 3.610390 8.438032 6.691621 37 1 0 0.516718 4.688299 9.354591 38 1 0 0.029025 5.475457 11.404484 39 1 0 -0.579820 6.420382 13.585509 40 1 0 1.148256 10.182111 12.446413 41 1 0 1.757788 9.222445 10.243060 42 1 0 5.251704 8.282807 4.804690 43 1 0 5.584089 6.553579 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589864 7.086888 4.046099 4.788924 4.064317 7 N 5.581873 6.126678 4.044491 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677284 5.379110 4.199814 5.166356 10 N 9.356827 11.821653 12.321505 11.744673 12.724113 11 C 6.830275 6.646170 4.508563 3.997275 3.125303 12 C 6.898487 6.812645 2.994237 4.224441 3.717104 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968258 16 C 3.604555 2.336849 3.596016 2.817368 3.214985 17 C 4.710569 1.342356 3.981876 4.140294 4.435286 18 C 5.629581 2.405208 3.562448 5.053946 5.379199 19 C 5.814376 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906752 3.875366 23 C 1.715912 6.063446 7.091481 4.511563 5.438196 24 C 2.544903 6.217071 6.698502 4.942608 5.918345 25 C 3.991264 7.245483 7.752229 6.396091 7.374556 26 C 4.710633 8.116054 9.087010 7.369066 8.333687 27 C 6.084304 9.204615 10.130047 8.698921 9.670228 28 C 6.771846 9.514531 10.021814 9.166199 10.145847 29 C 6.299674 8.790220 8.834022 8.411509 9.381959 30 C 4.983756 7.644008 7.621974 7.028218 7.998080 31 C 8.202166 10.775407 11.278857 10.592571 11.572156 32 H 7.343925 6.962241 5.486172 4.580628 3.628358 33 H 7.404245 7.239261 2.698339 4.914014 4.560558 34 H 3.022843 2.588267 4.469084 2.447070 2.850893 35 H 6.247377 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671235 8.125254 5.281361 6.152030 38 H 4.437068 8.114518 9.422859 7.231047 8.163043 39 H 6.782660 9.960978 11.144159 9.495259 10.453875 40 H 7.123322 9.272080 8.975374 9.023992 9.976791 41 H 4.913297 7.227343 6.696756 6.570998 7.513787 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882704 12.303766 14 C 4.483344 2.898642 2.443800 3.775276 11.366479 15 C 4.980078 3.824387 3.323743 3.617467 10.991855 16 C 5.603722 4.330740 4.245944 4.051073 11.169174 17 C 6.216197 5.305019 5.188444 4.849307 11.420434 18 C 6.505449 5.979318 5.563673 5.113701 11.275431 19 C 5.742623 5.452293 4.777918 5.061774 11.472123 20 C 4.829475 4.354603 3.568261 4.541840 11.492224 21 C 5.804795 4.367166 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770743 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821385 10.040869 9.745062 3.741903 4.827103 27 C 13.057286 11.340513 10.975681 4.876791 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212574 10.805533 10.180404 4.217099 3.508166 30 C 10.884721 9.434451 8.843255 2.833004 4.829710 31 C 14.602452 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522014 34 H 5.889410 4.294807 4.493373 4.148698 11.268033 35 H 7.551654 7.062991 6.644056 5.529823 11.009381 36 H 6.067868 4.913156 4.058844 2.554946 9.686200 37 H 10.035473 8.012590 8.053841 3.344276 7.738803 38 H 11.857948 9.953862 9.800519 4.101630 5.628009 39 H 13.965009 12.177794 11.881983 5.842636 3.485584 40 H 12.535100 11.281368 10.550644 4.846354 3.489157 41 H 10.109801 8.807373 8.109446 2.451212 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109477 43 H 4.152504 2.770316 2.082224 5.049819 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147521 2.688463 1.558146 0.000000 16 C 5.153487 5.059480 3.900182 2.590438 1.483725 17 C 5.908327 5.761674 4.991183 3.821418 2.455346 18 C 6.492116 5.910992 5.304213 4.363910 2.818570 19 C 5.941260 4.987331 4.491116 3.864086 2.422902 20 C 4.984039 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181081 3.869323 2.619494 2.689105 23 C 8.498931 8.396913 6.063803 4.791495 4.901591 24 C 8.812060 8.385774 6.017395 4.834619 4.750669 25 C 10.215644 9.658083 7.288913 6.184712 5.986747 26 C 11.294780 10.882607 8.483272 7.339629 7.202443 27 C 12.588223 12.072719 9.678457 8.584245 8.376432 28 C 12.910126 12.179153 9.842123 8.843018 8.525801 29 C 11.985293 11.105004 8.839464 7.917175 7.532835 30 C 10.620931 9.802411 7.515899 6.549925 6.205105 31 C 14.307710 13.514888 11.197308 10.235469 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047588 4.417637 34 H 5.199854 5.465484 4.172769 2.767811 2.221938 35 H 7.560449 6.962906 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216927 11.001113 8.601420 7.405136 7.374371 39 H 13.435901 13.013450 10.601807 9.482845 9.313195 40 H 12.418665 11.381297 9.209847 8.389564 7.931408 41 H 9.949252 8.987087 6.786405 5.912701 5.499320 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790085 5.656435 6.386700 6.666199 6.162331 24 C 4.884367 5.635038 6.061667 6.220493 5.790632 25 C 6.137225 6.716044 6.954557 7.133721 6.849810 26 C 7.198910 7.755574 8.104136 8.401514 8.147746 27 C 8.404950 8.860985 9.076088 9.369905 9.205018 28 C 8.695301 9.062523 9.054528 9.247629 9.157040 29 C 7.845653 8.196692 8.046574 8.117279 8.028819 30 C 6.539357 6.989581 6.936487 6.983304 6.796672 31 C 10.057145 10.353667 10.262110 10.457775 10.434415 32 H 5.712757 6.406065 7.117418 6.712064 5.849993 33 H 5.494574 6.094560 5.990096 4.894987 3.895445 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254280 7.636089 7.173251 38 H 7.241304 7.862738 8.394079 8.766210 8.459493 39 H 9.260134 9.711717 9.997763 10.355062 10.196859 40 H 8.343240 8.613496 8.285542 8.266314 8.245361 41 H 5.996303 6.431436 6.234482 6.137884 5.939538 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348448 7.350287 9.046747 9.484215 10.919359 33 H 5.014042 6.459854 8.786274 8.610977 9.787371 34 H 2.967343 3.102830 4.351226 4.743600 6.085927 35 H 4.877097 5.313054 6.774172 6.362237 7.073220 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853522 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402081 41 H 4.447616 3.718435 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050944 4.061717 6.028470 6.063861 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255537 13.655724 12.788384 11.412776 33 H 11.072751 12.192592 12.176360 11.025972 9.778863 34 H 7.005873 8.283829 8.744253 8.033589 6.708502 35 H 8.162920 9.021173 8.927848 7.947474 6.962966 36 H 6.255238 7.311942 7.287596 6.188088 4.900802 37 H 2.916136 4.251984 5.292860 5.313950 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622677 9.728018 9.736731 8.631455 7.368804 43 H 8.446336 9.647089 9.872857 8.940235 7.632285 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136869 5.622687 6.053736 0.000000 35 H 10.050455 8.158390 6.985633 4.186687 0.000000 36 H 8.601265 6.922396 4.898858 3.975930 5.121001 37 H 6.633197 9.729433 9.759405 5.055986 7.586255 38 H 4.580809 11.775664 11.291986 6.888623 8.508667 39 H 2.671459 14.060662 13.174295 9.059557 9.920982 40 H 2.672927 13.270477 11.201647 8.650015 8.128264 41 H 4.597317 10.792742 8.889362 6.311380 6.307598 42 H 11.037761 5.196472 2.577770 4.780638 6.213937 43 H 11.225318 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619223 2.249339 0.000000 39 H 8.315917 4.701402 2.453660 0.000000 40 H 6.497811 6.335628 4.948827 4.293529 0.000000 41 H 4.081686 4.784152 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872140 10.704115 8.879277 43 H 3.184677 6.905692 8.508988 10.529461 9.356948 41 42 43 41 H 0.000000 42 H 6.531939 0.000000 43 H 6.980916 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428035185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2688 2492. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2665 2462. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000677 0.000000092 -0.000000205 2 9 0.000000286 0.000001167 -0.000000164 3 9 0.000000800 -0.000000233 0.000000246 4 8 -0.000000424 -0.000000121 -0.000000092 5 1 -0.000000424 -0.000000111 -0.000000083 6 7 0.000000310 -0.000000449 0.000000155 7 7 -0.000000234 -0.000000310 0.000000017 8 7 0.000000115 -0.000000523 0.000000128 9 7 -0.000000118 -0.000000088 0.000000016 10 7 -0.000000004 0.000000038 -0.000000091 11 6 -0.000000077 -0.000000307 0.000000048 12 6 0.000000381 -0.000000580 0.000000249 13 6 0.000000038 -0.000000597 0.000000134 14 6 -0.000000039 -0.000000218 0.000000024 15 6 0.000000265 0.000000059 0.000000042 16 6 0.000000101 0.000000500 -0.000000084 17 6 0.000000389 0.000000837 -0.000000068 18 6 0.000000776 0.000000715 0.000000061 19 6 0.000000845 0.000000409 0.000000161 20 6 0.000000675 0.000000082 0.000000183 21 6 0.000000050 -0.000000199 0.000000068 22 6 -0.000000199 -0.000000057 -0.000000027 23 6 -0.000000694 0.000000186 -0.000000213 24 6 -0.000000376 0.000000062 -0.000000122 25 6 -0.000000302 0.000000053 -0.000000100 26 6 -0.000000545 0.000000159 -0.000000236 27 6 -0.000000512 0.000000047 -0.000000206 28 6 -0.000000144 0.000000040 -0.000000104 29 6 0.000000160 0.000000018 -0.000000058 30 6 0.000000035 -0.000000085 -0.000000023 31 6 -0.000000143 0.000000171 0.000000224 32 1 -0.000000234 -0.000000163 -0.000000033 33 1 0.000000651 -0.000000708 0.000000320 34 1 -0.000000173 0.000000532 -0.000000161 35 1 0.000000953 0.000000943 0.000000053 36 1 0.000000259 -0.000000385 0.000000148 37 1 -0.000000961 0.000000277 -0.000000328 38 1 -0.000000836 0.000000254 -0.000000271 39 1 -0.000000717 0.000000244 -0.000000216 40 1 0.000000372 -0.000000103 0.000000143 41 1 0.000000232 -0.000000133 0.000000100 42 1 0.000000324 -0.000000699 0.000000240 43 1 -0.000000185 -0.000000817 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 70 DE= 2.00D-11 DEPred=-5.70D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00224 0.00299 0.00804 0.01106 Eigenvalues --- 0.01349 0.01479 0.01562 0.01677 0.01810 Eigenvalues --- 0.01894 0.01917 0.02019 0.02096 0.02101 Eigenvalues --- 0.02121 0.02170 0.02181 0.02207 0.02213 Eigenvalues --- 0.02230 0.02234 0.02248 0.02260 0.02396 Eigenvalues --- 0.02446 0.02528 0.02548 0.02563 0.02620 Eigenvalues --- 0.02864 0.03738 0.04345 0.05254 0.05690 Eigenvalues --- 0.05879 0.05897 0.06555 0.06662 0.07493 Eigenvalues --- 0.08266 0.08484 0.09295 0.10491 0.12189 Eigenvalues --- 0.13168 0.13969 0.15809 0.15883 0.15996 Eigenvalues --- 0.16000 0.16004 0.16019 0.16027 0.16056 Eigenvalues --- 0.16549 0.17775 0.19381 0.19403 0.21098 Eigenvalues --- 0.22007 0.22577 0.22638 0.22929 0.23871 Eigenvalues --- 0.23905 0.24199 0.24338 0.24481 0.24997 Eigenvalues --- 0.25028 0.25587 0.25909 0.26948 0.28101 Eigenvalues --- 0.29247 0.30129 0.30809 0.31898 0.32832 Eigenvalues --- 0.33247 0.34262 0.34405 0.34981 0.35033 Eigenvalues --- 0.35289 0.35333 0.35363 0.35441 0.35449 Eigenvalues --- 0.35477 0.35643 0.35645 0.35780 0.35881 Eigenvalues --- 0.35978 0.36212 0.36742 0.40614 0.42336 Eigenvalues --- 0.42666 0.42790 0.44791 0.46067 0.46330 Eigenvalues --- 0.46894 0.47861 0.48745 0.49017 0.49512 Eigenvalues --- 0.51249 0.51516 0.52172 0.52842 0.53547 Eigenvalues --- 0.54513 0.56517 0.57220 0.59042 0.60818 Eigenvalues --- 0.64853 0.68035 1.32065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.08217220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42305 0.57695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 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0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14022 D94 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 -0.00000 0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D111 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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=-7.331573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674408 5.298331 7.287578 2 9 0 -1.138048 7.910630 3.752479 3 9 0 3.818718 9.714052 3.890311 4 8 0 3.131773 5.688417 4.876418 5 1 0 3.392910 5.428574 3.966920 6 7 0 5.362006 7.361395 0.982703 7 7 0 4.546628 5.968692 2.548563 8 7 0 5.013002 7.103269 3.124364 9 7 0 2.002968 7.549953 8.467925 10 7 0 -0.396961 9.351707 15.462527 11 6 0 4.776033 6.175416 1.265676 12 6 0 5.488624 7.918855 2.171548 13 6 0 4.923095 7.276409 4.564228 14 6 0 3.513661 7.003130 5.051567 15 6 0 2.371918 8.053210 4.904687 16 6 0 1.031613 7.535135 4.535061 17 6 0 0.075989 8.370269 4.094188 18 6 0 0.272307 9.802992 4.216040 19 6 0 1.549463 10.217264 4.189922 20 6 0 2.586996 9.407350 4.364600 21 6 0 3.010217 7.632033 6.282844 22 6 0 2.259041 6.940574 7.350211 23 6 0 1.041810 5.497513 8.870140 24 6 0 1.310587 6.747811 9.347474 25 6 0 0.937084 7.290384 10.666671 26 6 0 0.276787 6.508437 11.620287 27 6 0 -0.068569 7.033680 12.852590 28 6 0 0.244915 8.362049 13.155123 29 6 0 0.905482 9.152228 12.211207 30 6 0 1.246140 8.617275 10.980682 31 6 0 -0.110383 8.910294 14.432071 32 1 0 4.511005 5.444723 0.515169 33 1 0 5.902984 8.892638 2.386253 34 1 0 0.828062 6.477952 4.636204 35 1 0 -0.575422 10.420259 4.506594 36 1 0 3.610396 8.438028 6.691622 37 1 0 0.516722 4.688297 9.354593 38 1 0 0.029041 5.475451 11.404491 39 1 0 -0.579810 6.420379 13.585513 40 1 0 1.148236 10.182118 12.446403 41 1 0 1.757774 9.222449 10.243053 42 1 0 5.251707 8.282802 4.804689 43 1 0 5.584089 6.553573 5.049813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218327 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170703 4.307262 0.981273 0.000000 6 N 7.589866 7.086891 4.046099 4.788926 4.064319 7 N 5.581873 6.126669 4.044485 2.738481 1.906444 8 N 5.633504 6.235526 2.971393 2.934369 2.477742 9 N 2.563391 5.677280 5.379109 4.199815 5.166356 10 N 9.356827 11.821638 12.321502 11.744674 12.724114 11 C 6.830276 6.646165 4.508559 3.997276 3.125304 12 C 6.898490 6.812650 2.994239 4.224444 3.717106 13 C 4.677969 6.148059 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696995 2.424991 2.484034 2.968256 16 C 3.604557 2.336849 3.596016 2.817368 3.214982 17 C 4.710572 1.342356 3.981876 4.140294 4.435283 18 C 5.629583 2.405208 3.562448 5.053946 5.379197 19 C 5.814378 3.568562 2.343610 4.846178 5.136106 20 C 5.124516 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042310 4.700604 2.906753 3.875366 23 C 1.715912 6.063445 7.091481 4.511563 5.438197 24 C 2.544903 6.217067 6.698501 4.942608 5.918345 25 C 3.991264 7.245476 7.752227 6.396092 7.374556 26 C 4.710633 8.116052 9.087010 7.369067 8.333687 27 C 6.084304 9.204610 10.130046 8.698922 9.670229 28 C 6.771846 9.514519 10.021812 9.166200 10.145847 29 C 6.299674 8.790203 8.834019 8.411510 9.381960 30 C 4.983756 7.643992 7.621971 7.028219 7.998081 31 C 8.202166 10.775393 11.278854 10.592572 11.572157 32 H 7.343926 6.962233 5.486166 4.580629 3.628358 33 H 7.404248 7.239271 2.698348 4.914017 4.560561 34 H 3.022845 2.588267 4.469084 2.447070 2.850891 35 H 6.247379 2.680200 4.492994 6.022490 6.399674 36 H 3.736430 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671234 8.125254 5.281362 6.152031 38 H 4.437068 8.114523 9.422859 7.231047 8.163043 39 H 6.782660 9.960976 11.144158 9.495260 10.453876 40 H 7.123322 9.272058 8.975370 9.023993 9.976792 41 H 4.913297 7.227323 6.696752 6.570999 7.513787 42 H 5.279098 6.486496 2.222166 3.351135 3.507649 43 H 4.676413 6.979385 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149266 0.000000 10 N 15.709626 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882705 12.303770 14 C 4.483345 2.898639 2.443800 3.775277 11.366480 15 C 4.980079 3.824382 3.323742 3.617466 10.991850 16 C 5.603725 4.330733 4.245943 4.051070 11.169166 17 C 6.216199 5.305011 5.188443 4.849304 11.420422 18 C 6.505451 5.979310 5.563672 5.113697 11.275418 19 C 5.742624 5.452286 4.777916 5.061771 11.472112 20 C 4.829476 4.354597 3.568260 4.541838 11.492218 21 C 5.804796 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243486 7.166781 2.301763 7.770743 24 C 9.314498 7.569952 7.249918 1.377109 6.862206 25 C 10.647263 8.982169 8.575227 2.457228 5.387853 26 C 11.821386 10.040868 9.745063 3.741903 4.827104 27 C 13.057287 11.340512 10.975681 4.876791 3.506118 28 C 13.242120 11.693246 11.177446 5.071496 2.591436 29 C 12.212575 10.805533 10.180406 4.217099 3.508166 30 C 10.884722 9.434450 8.843257 2.833004 4.829710 31 C 14.602453 13.098036 12.545065 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348446 14.522018 34 H 5.889413 4.294801 4.493373 4.148696 11.268026 35 H 7.551655 7.062982 6.644055 5.529818 11.009364 36 H 6.067869 4.913154 4.058844 2.554947 9.686201 37 H 10.035475 8.012590 8.053842 3.344276 7.738803 38 H 11.857950 9.953861 9.800518 4.101630 5.628009 39 H 13.965010 12.177794 11.881983 5.842636 3.485584 40 H 12.535101 11.281368 10.550646 4.846354 3.489158 41 H 10.109801 8.807373 8.109449 2.451212 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109480 43 H 4.152503 2.770318 2.082225 5.049821 12.329929 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748502 4.147524 2.688463 1.558146 0.000000 16 C 5.153483 5.059484 3.900182 2.590438 1.483725 17 C 5.908322 5.761679 4.991182 3.821418 2.455346 18 C 6.492110 5.910997 5.304213 4.363910 2.818570 19 C 5.941255 4.987336 4.491116 3.864086 2.422902 20 C 4.984035 3.929954 3.168299 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471400 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498932 8.396915 6.063804 4.791496 4.901590 24 C 8.812060 8.385776 6.017397 4.834619 4.750668 25 C 10.215644 9.658085 7.288915 6.184712 5.986745 26 C 11.294781 10.882609 8.483272 7.339629 7.202442 27 C 12.588223 12.072721 9.678459 8.584245 8.376430 28 C 12.910125 12.179155 9.842126 8.843019 8.525797 29 C 11.985292 11.105006 8.839468 7.917176 7.532829 30 C 10.620930 9.802414 7.515903 6.549926 6.205100 31 C 14.307710 13.514890 11.197312 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883740 4.047592 4.417644 34 H 5.199852 5.465489 4.172769 2.767811 2.221938 35 H 7.560443 6.962910 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261956 9.314099 7.004430 5.732027 5.879290 38 H 11.216927 11.001114 8.601419 7.405135 7.374372 39 H 13.435902 13.013452 10.601808 9.482845 9.313194 40 H 12.418664 11.381299 9.209852 8.389565 7.931402 41 H 9.949250 8.987090 6.786411 5.912702 5.499313 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790085 5.656435 6.386700 6.666198 6.162331 24 C 4.884365 5.635034 6.061664 6.220490 5.790630 25 C 6.137221 6.716038 6.954550 7.133716 6.849807 26 C 7.198909 7.755572 8.104134 8.401513 8.147745 27 C 8.404948 8.860980 9.076083 9.369901 9.205016 28 C 8.695294 9.062513 9.054517 9.247621 9.157035 29 C 7.845643 8.196678 8.046559 8.117267 8.028812 30 C 6.539348 6.989569 6.936473 6.983294 6.796666 31 C 10.057138 10.353656 10.262098 10.457766 10.434409 32 H 5.712751 6.406057 7.117409 6.712056 5.849987 33 H 5.494583 6.094570 5.990107 4.894998 3.895454 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254279 7.636089 7.173251 38 H 7.241306 7.862742 8.394082 8.766212 8.459494 39 H 9.260132 9.711715 9.997760 10.355060 10.196858 40 H 8.343228 8.613478 8.285521 8.266298 8.245353 41 H 5.996291 6.431419 6.234463 6.137869 5.939529 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348446 7.350286 9.046747 9.484214 10.919358 33 H 5.014045 6.459857 8.786277 8.610980 9.787375 34 H 2.967343 3.102829 4.351225 4.743597 6.085923 35 H 4.877097 5.313053 6.774171 6.362233 7.073212 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853522 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402081 41 H 4.447616 3.718435 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345999 43 H 3.050945 4.061718 6.028471 6.063863 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072754 12.192595 12.176364 11.025976 9.778867 34 H 7.005872 8.283826 8.744247 8.033581 6.708494 35 H 8.162918 9.021167 8.927834 7.947455 6.962948 36 H 6.255238 7.311942 7.287598 6.188091 4.900804 37 H 2.916136 4.251984 5.292860 5.313950 4.314288 38 H 1.083977 2.129459 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622677 9.728019 9.736734 8.631459 7.368808 43 H 8.446338 9.647092 9.872863 8.940243 7.632292 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136862 5.622683 6.053744 0.000000 35 H 10.050440 8.158381 6.985644 4.186687 0.000000 36 H 8.601267 6.922394 4.898860 3.975930 5.121001 37 H 6.633197 9.729434 9.759409 5.055986 7.586254 38 H 4.580810 11.775665 11.291988 6.888625 8.508671 39 H 2.671459 14.060662 13.174297 9.059556 9.920979 40 H 2.672927 13.270474 11.201652 8.650004 8.128239 41 H 4.597317 10.792739 8.889367 6.311369 6.307575 42 H 11.037764 5.196472 2.577769 4.780638 6.213937 43 H 11.225325 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619222 2.249340 0.000000 39 H 8.315917 4.701402 2.453660 0.000000 40 H 6.497814 6.335627 4.948827 4.293529 0.000000 41 H 4.081689 4.784152 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872139 10.704115 8.879283 43 H 3.184678 6.905693 8.508986 10.529462 9.356959 41 42 43 41 H 0.000000 42 H 6.531945 0.000000 43 H 6.980926 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429554679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1968 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3334 2652. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000664 0.000000102 -0.000000211 2 9 0.000000252 0.000001159 -0.000000189 3 9 0.000000727 -0.000000252 0.000000280 4 8 -0.000000422 -0.000000144 -0.000000110 5 1 -0.000000434 -0.000000118 -0.000000060 6 7 0.000000268 -0.000000415 0.000000173 7 7 -0.000000127 -0.000000375 -0.000000004 8 7 0.000000113 -0.000000472 0.000000149 9 7 -0.000000108 -0.000000072 -0.000000005 10 7 0.000000009 0.000000054 -0.000000013 11 6 -0.000000054 -0.000000347 0.000000070 12 6 0.000000311 -0.000000551 0.000000216 13 6 0.000000045 -0.000000592 0.000000127 14 6 -0.000000067 -0.000000190 0.000000021 15 6 0.000000269 0.000000135 0.000000018 16 6 0.000000124 0.000000507 -0.000000053 17 6 0.000000377 0.000000746 -0.000000040 18 6 0.000000804 0.000000768 0.000000020 19 6 0.000001017 0.000000335 0.000000168 20 6 0.000000627 0.000000099 0.000000162 21 6 0.000000057 -0.000000201 0.000000085 22 6 -0.000000220 -0.000000052 -0.000000058 23 6 -0.000000701 0.000000182 -0.000000244 24 6 -0.000000392 0.000000048 -0.000000103 25 6 -0.000000318 0.000000065 -0.000000096 26 6 -0.000000607 0.000000186 -0.000000212 27 6 -0.000000526 0.000000211 -0.000000169 28 6 -0.000000148 0.000000056 -0.000000035 29 6 0.000000142 -0.000000067 0.000000077 30 6 0.000000058 -0.000000070 0.000000039 31 6 -0.000000087 0.000000050 -0.000000086 32 1 -0.000000199 -0.000000174 -0.000000024 33 1 0.000000618 -0.000000700 0.000000325 34 1 -0.000000170 0.000000538 -0.000000168 35 1 0.000000903 0.000000972 0.000000066 36 1 0.000000256 -0.000000393 0.000000143 37 1 -0.000000954 0.000000271 -0.000000317 38 1 -0.000000885 0.000000260 -0.000000298 39 1 -0.000000739 0.000000266 -0.000000268 40 1 0.000000425 -0.000000155 0.000000146 41 1 0.000000281 -0.000000146 0.000000108 42 1 0.000000313 -0.000000704 0.000000241 43 1 -0.000000178 -0.000000818 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000377 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 0.000000044 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 71 DE= -1.64D-11 DEPred=-7.33D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00289 0.00317 0.00790 0.01083 Eigenvalues --- 0.01339 0.01483 0.01600 0.01676 0.01811 Eigenvalues --- 0.01895 0.01922 0.02017 0.02093 0.02097 Eigenvalues --- 0.02122 0.02170 0.02180 0.02206 0.02213 Eigenvalues --- 0.02224 0.02232 0.02248 0.02249 0.02389 Eigenvalues --- 0.02471 0.02527 0.02551 0.02565 0.02621 Eigenvalues --- 0.02881 0.03774 0.04329 0.05263 0.05679 Eigenvalues --- 0.05876 0.05882 0.06517 0.06669 0.07508 Eigenvalues --- 0.08256 0.08473 0.09298 0.10577 0.12578 Eigenvalues --- 0.13199 0.14313 0.15793 0.15891 0.15997 Eigenvalues --- 0.16000 0.16003 0.16021 0.16027 0.16056 Eigenvalues --- 0.16520 0.17783 0.19387 0.19539 0.21103 Eigenvalues --- 0.22023 0.22587 0.22699 0.22938 0.23906 Eigenvalues --- 0.23962 0.24158 0.24360 0.24476 0.24997 Eigenvalues --- 0.25044 0.25677 0.25921 0.26970 0.28136 Eigenvalues --- 0.29285 0.30115 0.30824 0.31895 0.32852 Eigenvalues --- 0.33249 0.34247 0.34407 0.34986 0.35077 Eigenvalues --- 0.35308 0.35336 0.35363 0.35446 0.35454 Eigenvalues --- 0.35478 0.35628 0.35644 0.35779 0.35882 Eigenvalues --- 0.35979 0.36208 0.36675 0.40617 0.42355 Eigenvalues --- 0.42733 0.43333 0.44676 0.46067 0.46309 Eigenvalues --- 0.46918 0.47932 0.48840 0.49105 0.49680 Eigenvalues --- 0.51257 0.51583 0.52190 0.52848 0.53502 Eigenvalues --- 0.54531 0.56579 0.57099 0.59074 0.60656 Eigenvalues --- 0.64838 0.68219 1.32385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.65289737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48672 0.51328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 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3.06643 0.00000 0.00000 0.00000 0.00000 3.06643 D55 -2.46765 0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 -0.00000 0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44038 -0.00000 -0.00000 0.00000 0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 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0.00473 -0.00000 -0.00000 -0.00000 -0.00000 0.00473 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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=-7.709866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674400 5.298335 7.287575 2 9 0 -1.138049 7.910627 3.752470 3 9 0 3.818715 9.714054 3.890309 4 8 0 3.131772 5.688419 4.876419 5 1 0 3.392915 5.428573 3.966923 6 7 0 5.362006 7.361392 0.982706 7 7 0 4.546640 5.968686 2.548569 8 7 0 5.013005 7.103269 3.124368 9 7 0 2.002964 7.549955 8.467924 10 7 0 -0.396947 9.351700 15.462534 11 6 0 4.776044 6.175409 1.265682 12 6 0 5.488620 7.918856 2.171549 13 6 0 4.923094 7.276413 4.564231 14 6 0 3.513659 7.003133 5.051567 15 6 0 2.371915 8.053211 4.904684 16 6 0 1.031612 7.535135 4.535056 17 6 0 0.075987 8.370268 4.094181 18 6 0 0.272304 9.802991 4.216032 19 6 0 1.549460 10.217265 4.189916 20 6 0 2.586993 9.407351 4.364596 21 6 0 3.010212 7.632036 6.282843 22 6 0 2.259035 6.940577 7.350209 23 6 0 1.041803 5.497516 8.870137 24 6 0 1.310583 6.747814 9.347472 25 6 0 0.937082 7.290385 10.666671 26 6 0 0.276783 6.508439 11.620285 27 6 0 -0.068570 7.033679 12.852590 28 6 0 0.244921 8.362046 13.155127 29 6 0 0.905491 9.152225 12.211213 30 6 0 1.246144 8.617273 10.980686 31 6 0 -0.110373 8.910289 14.432077 32 1 0 4.511023 5.444711 0.515177 33 1 0 5.902971 8.892643 2.386252 34 1 0 0.828062 6.477952 4.636199 35 1 0 -0.575426 10.420257 4.506585 36 1 0 3.610390 8.438032 6.691621 37 1 0 0.516715 4.688301 9.354589 38 1 0 0.029031 5.475455 11.404487 39 1 0 -0.579812 6.420379 13.585513 40 1 0 1.148250 10.182113 12.446411 41 1 0 1.757781 9.222447 10.243057 42 1 0 5.251704 8.282807 4.804691 43 1 0 5.584088 6.553578 5.049819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589863 7.086888 4.046100 4.788923 4.064316 7 N 5.581873 6.126679 4.044492 2.738482 1.906445 8 N 5.633504 6.235527 2.971395 2.934369 2.477740 9 N 2.563391 5.677284 5.379110 4.199814 5.166356 10 N 9.356827 11.821655 12.321506 11.744673 12.724113 11 C 6.830274 6.646171 4.508564 3.997275 3.125302 12 C 6.898487 6.812644 2.994237 4.224441 3.717103 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817369 3.214985 17 C 4.710569 1.342356 3.981876 4.140294 4.435287 18 C 5.629580 2.405208 3.562448 5.053946 5.379200 19 C 5.814376 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906752 3.875366 23 C 1.715912 6.063445 7.091481 4.511563 5.438196 24 C 2.544903 6.217071 6.698502 4.942607 5.918345 25 C 3.991264 7.245484 7.752229 6.396091 7.374556 26 C 4.710633 8.116057 9.087011 7.369066 8.333686 27 C 6.084304 9.204619 10.130048 8.698921 9.670228 28 C 6.771846 9.514532 10.021815 9.166199 10.145847 29 C 6.299674 8.790218 8.834023 8.411509 9.381959 30 C 4.983756 7.644005 7.621974 7.028219 7.998080 31 C 8.202166 10.775409 11.278858 10.592571 11.572156 32 H 7.343925 6.962243 5.486173 4.580628 3.628358 33 H 7.404245 7.239259 2.698338 4.914014 4.560558 34 H 3.022842 2.588267 4.469084 2.447070 2.850894 35 H 6.247376 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671234 8.125254 5.281361 6.152030 38 H 4.437068 8.114524 9.422860 7.231046 8.163042 39 H 6.782660 9.960983 11.144160 9.495259 10.453875 40 H 7.123322 9.272077 8.975374 9.023992 9.976792 41 H 4.913297 7.227338 6.696755 6.570998 7.513787 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882704 12.303766 14 C 4.483343 2.898642 2.443800 3.775276 11.366480 15 C 4.980077 3.824388 3.323743 3.617468 10.991855 16 C 5.603722 4.330741 4.245944 4.051073 11.169175 17 C 6.216197 5.305021 5.188445 4.849307 11.420435 18 C 6.505450 5.979320 5.563674 5.113701 11.275433 19 C 5.742623 5.452295 4.777918 5.061774 11.472123 20 C 4.829475 4.354605 3.568262 4.541840 11.492225 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870039 23 C 9.184212 7.243486 7.166781 2.301763 7.770743 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821384 10.040868 9.745062 3.741903 4.827104 27 C 13.057286 11.340512 10.975680 4.876791 3.506118 28 C 13.242118 11.693247 11.177444 5.071496 2.591436 29 C 12.212575 10.805534 10.180405 4.217099 3.508166 30 C 10.884721 9.434451 8.843256 2.833004 4.829710 31 C 14.602452 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348442 14.522014 34 H 5.889409 4.294808 4.493373 4.148699 11.268035 35 H 7.551654 7.062993 6.644057 5.529823 11.009383 36 H 6.067868 4.913157 4.058844 2.554946 9.686200 37 H 10.035472 8.012590 8.053841 3.344276 7.738803 38 H 11.857947 9.953861 9.800518 4.101630 5.628009 39 H 13.965008 12.177794 11.881982 5.842636 3.485584 40 H 12.535101 11.281369 10.550644 4.846354 3.489158 41 H 10.109801 8.807374 8.109447 2.451212 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109477 43 H 4.152504 2.770315 2.082224 5.049818 12.329920 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147520 2.688463 1.558146 0.000000 16 C 5.153488 5.059479 3.900182 2.590438 1.483725 17 C 5.908328 5.761673 4.991183 3.821418 2.455346 18 C 6.492117 5.910992 5.304214 4.363910 2.818570 19 C 5.941261 4.987331 4.491116 3.864086 2.422902 20 C 4.984041 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181081 3.869323 2.619494 2.689105 23 C 8.498930 8.396912 6.063803 4.791495 4.901590 24 C 8.812060 8.385774 6.017395 4.834619 4.750669 25 C 10.215644 9.658083 7.288913 6.184712 5.986747 26 C 11.294780 10.882607 8.483271 7.339629 7.202444 27 C 12.588222 12.072718 9.678456 8.584245 8.376433 28 C 12.910126 12.179153 9.842123 8.843019 8.525801 29 C 11.985293 11.105004 8.839464 7.917175 7.532834 30 C 10.620931 9.802411 7.515900 6.549925 6.205105 31 C 14.307711 13.514888 11.197308 10.235469 9.882690 32 H 1.080469 3.133793 4.463158 4.899209 5.536048 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199854 5.465483 4.172769 2.767811 2.221938 35 H 7.560451 6.962905 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216926 11.001112 8.601418 7.405135 7.374373 39 H 13.435901 13.013449 10.601806 9.482845 9.313196 40 H 12.418666 11.381297 9.209848 8.389565 7.931408 41 H 9.949252 8.987088 6.786407 5.912701 5.499318 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790085 5.656435 6.386700 6.666198 6.162331 24 C 4.884367 5.635038 6.061667 6.220493 5.790632 25 C 6.137225 6.716045 6.954557 7.133721 6.849810 26 C 7.198912 7.755577 8.104138 8.401516 8.147747 27 C 8.404952 8.860987 9.076091 9.369907 9.205019 28 C 8.695302 9.062524 9.054528 9.247629 9.157040 29 C 7.845652 8.196690 8.046573 8.117278 8.028819 30 C 6.539356 6.989580 6.936485 6.983303 6.796671 31 C 10.057146 10.353668 10.262112 10.457776 10.434415 32 H 5.712758 6.406067 7.117420 6.712067 5.849995 33 H 5.494573 6.094558 5.990095 4.894987 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254279 7.636089 7.173251 38 H 7.241307 7.862743 8.394084 8.766213 8.459494 39 H 9.260136 9.711721 9.997766 10.355065 10.196860 40 H 8.343238 8.613494 8.285539 8.266311 8.245360 41 H 5.996300 6.431432 6.234477 6.137880 5.939536 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919359 33 H 5.014041 6.459853 8.786274 8.610977 9.787371 34 H 2.967343 3.102830 4.351226 4.743600 6.085928 35 H 4.877097 5.313054 6.774171 6.362237 7.073220 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853522 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141065 5.894618 4.628627 3.402081 41 H 4.447616 3.718435 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345997 43 H 3.050944 4.061716 6.028470 6.063860 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255537 13.655724 12.788384 11.412776 33 H 11.072750 12.192592 12.176360 11.025972 9.778863 34 H 7.005875 8.283831 8.744254 8.033589 6.708501 35 H 8.162923 9.021176 8.927848 7.947472 6.962963 36 H 6.255237 7.311942 7.287596 6.188089 4.900802 37 H 2.916136 4.251984 5.292860 5.313950 4.314288 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622676 9.728017 9.736731 8.631455 7.368805 43 H 8.446334 9.647087 9.872856 8.940235 7.632285 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136870 5.622688 6.053735 0.000000 35 H 10.050456 8.158392 6.985632 4.186687 0.000000 36 H 8.601265 6.922396 4.898858 3.975930 5.121001 37 H 6.633197 9.729433 9.759405 5.055986 7.586254 38 H 4.580810 11.775664 11.291985 6.888626 8.508672 39 H 2.671459 14.060662 13.174294 9.059560 9.920987 40 H 2.672927 13.270477 11.201648 8.650013 8.128260 41 H 4.597317 10.792742 8.889363 6.311377 6.307592 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225317 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619222 2.249339 0.000000 39 H 8.315916 4.701402 2.453660 0.000000 40 H 6.497812 6.335627 4.948827 4.293529 0.000000 41 H 4.081687 4.784152 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872139 10.704114 8.879279 43 H 3.184677 6.905692 8.508985 10.529458 9.356949 41 42 43 41 H 0.000000 42 H 6.531941 0.000000 43 H 6.980918 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427635257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2715 1740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2307 1469. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000655 0.000000097 -0.000000192 2 9 0.000000277 0.000001168 -0.000000164 3 9 0.000000775 -0.000000236 0.000000264 4 8 -0.000000408 -0.000000139 -0.000000112 5 1 -0.000000441 -0.000000109 -0.000000070 6 7 0.000000313 -0.000000461 0.000000156 7 7 -0.000000272 -0.000000291 0.000000004 8 7 0.000000104 -0.000000522 0.000000138 9 7 -0.000000123 -0.000000077 -0.000000018 10 7 -0.000000022 0.000000060 -0.000000065 11 6 -0.000000094 -0.000000297 0.000000044 12 6 0.000000427 -0.000000591 0.000000248 13 6 0.000000064 -0.000000591 0.000000140 14 6 -0.000000054 -0.000000227 0.000000026 15 6 0.000000258 0.000000102 0.000000027 16 6 0.000000126 0.000000496 -0.000000078 17 6 0.000000385 0.000000812 -0.000000066 18 6 0.000000788 0.000000720 0.000000078 19 6 0.000000911 0.000000392 0.000000168 20 6 0.000000641 0.000000074 0.000000141 21 6 0.000000046 -0.000000196 0.000000077 22 6 -0.000000197 -0.000000051 -0.000000046 23 6 -0.000000685 0.000000165 -0.000000215 24 6 -0.000000385 0.000000055 -0.000000112 25 6 -0.000000297 0.000000055 -0.000000088 26 6 -0.000000560 0.000000172 -0.000000209 27 6 -0.000000518 0.000000132 -0.000000183 28 6 -0.000000154 0.000000051 -0.000000087 29 6 0.000000135 -0.000000023 0.000000015 30 6 0.000000042 -0.000000077 0.000000014 31 6 -0.000000095 0.000000093 0.000000067 32 1 -0.000000241 -0.000000157 -0.000000028 33 1 0.000000657 -0.000000710 0.000000326 34 1 -0.000000175 0.000000546 -0.000000164 35 1 0.000000936 0.000000952 0.000000056 36 1 0.000000254 -0.000000384 0.000000150 37 1 -0.000000961 0.000000272 -0.000000321 38 1 -0.000000856 0.000000254 -0.000000282 39 1 -0.000000730 0.000000260 -0.000000244 40 1 0.000000386 -0.000000130 0.000000141 41 1 0.000000258 -0.000000138 0.000000104 42 1 0.000000321 -0.000000704 0.000000237 43 1 -0.000000180 -0.000000819 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000034 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 72 DE= 1.46D-11 DEPred=-7.71D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00062 0.00201 0.00305 0.00795 0.01103 Eigenvalues --- 0.01351 0.01482 0.01559 0.01661 0.01812 Eigenvalues --- 0.01893 0.01916 0.02014 0.02098 0.02103 Eigenvalues --- 0.02122 0.02170 0.02179 0.02201 0.02213 Eigenvalues --- 0.02227 0.02234 0.02248 0.02252 0.02392 Eigenvalues --- 0.02446 0.02535 0.02550 0.02561 0.02620 Eigenvalues --- 0.02865 0.03740 0.04323 0.05246 0.05682 Eigenvalues --- 0.05881 0.05893 0.06516 0.06654 0.07497 Eigenvalues --- 0.08238 0.08480 0.09296 0.10473 0.12060 Eigenvalues --- 0.13159 0.13974 0.15801 0.15858 0.15996 Eigenvalues --- 0.16000 0.16004 0.16019 0.16029 0.16056 Eigenvalues --- 0.16544 0.17749 0.19360 0.19398 0.21101 Eigenvalues --- 0.21992 0.22545 0.22651 0.22924 0.23842 Eigenvalues --- 0.23903 0.24179 0.24337 0.24468 0.24997 Eigenvalues --- 0.25029 0.25613 0.25905 0.26957 0.28103 Eigenvalues --- 0.29271 0.30133 0.30780 0.31873 0.32806 Eigenvalues --- 0.33218 0.34234 0.34408 0.34978 0.35014 Eigenvalues --- 0.35300 0.35334 0.35363 0.35434 0.35449 Eigenvalues --- 0.35476 0.35643 0.35645 0.35766 0.35880 Eigenvalues --- 0.35979 0.36206 0.36686 0.40556 0.42210 Eigenvalues --- 0.42467 0.42749 0.44453 0.46065 0.46322 Eigenvalues --- 0.46898 0.47899 0.48747 0.48995 0.49461 Eigenvalues --- 0.51244 0.51489 0.52193 0.52831 0.53523 Eigenvalues --- 0.54510 0.56519 0.57143 0.59104 0.60670 Eigenvalues --- 0.64854 0.67786 1.31902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.14208877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79878 0.20122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03764 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44038 0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 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-3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14022 D94 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D104 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.021828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674423 5.298325 7.287584 2 9 0 -1.138050 7.910628 3.752494 3 9 0 3.818717 9.714049 3.890308 4 8 0 3.131775 5.688415 4.876417 5 1 0 3.392905 5.428575 3.966917 6 7 0 5.362006 7.361399 0.982699 7 7 0 4.546613 5.968700 2.548555 8 7 0 5.012999 7.103271 3.124359 9 7 0 2.002973 7.549952 8.467926 10 7 0 -0.396980 9.351715 15.462518 11 6 0 4.776020 6.175426 1.265669 12 6 0 5.488631 7.918854 2.171546 13 6 0 4.923096 7.276408 4.564225 14 6 0 3.513664 7.003128 5.051566 15 6 0 2.371920 8.053208 4.904690 16 6 0 1.031614 7.535133 4.535069 17 6 0 0.075989 8.370267 4.094198 18 6 0 0.272307 9.802990 4.216049 19 6 0 1.549463 10.217262 4.189927 20 6 0 2.586997 9.407348 4.364601 21 6 0 3.010223 7.632030 6.282845 22 6 0 2.259049 6.940571 7.350213 23 6 0 1.041824 5.497508 8.870144 24 6 0 1.310594 6.747809 9.347476 25 6 0 0.937086 7.290383 10.666671 26 6 0 0.276783 6.508439 11.620284 27 6 0 -0.068579 7.033684 12.852585 28 6 0 0.244907 8.362052 13.155118 29 6 0 0.905482 9.152229 12.211206 30 6 0 1.246144 8.617274 10.980683 31 6 0 -0.110397 8.910299 14.432064 32 1 0 4.510985 5.444737 0.515160 33 1 0 5.903001 8.892631 2.386253 34 1 0 0.828064 6.477950 4.636214 35 1 0 -0.575421 10.420257 4.506606 36 1 0 3.610403 8.438025 6.691622 37 1 0 0.516739 4.688291 9.354599 38 1 0 0.029034 5.475454 11.404488 39 1 0 -0.579825 6.420386 13.585506 40 1 0 1.148237 10.182119 12.446402 41 1 0 1.757784 9.222446 10.243055 42 1 0 5.251710 8.282800 4.804686 43 1 0 5.584092 6.553570 5.049806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218332 0.000000 3 F 5.969765 5.276443 0.000000 4 O 2.844252 4.942959 4.201194 0.000000 5 H 3.741254 5.170698 4.307257 0.981273 0.000000 6 N 7.589869 7.086899 4.046096 4.788930 4.064323 7 N 5.581870 6.126659 4.044474 2.738480 1.906443 8 N 5.633503 6.235526 2.971388 2.934370 2.477743 9 N 2.563391 5.677271 5.379111 4.199815 5.166356 10 N 9.356827 11.821614 12.321503 11.744675 12.724115 11 C 6.830276 6.646161 4.508549 3.997277 3.125305 12 C 6.898492 6.812662 2.994241 4.224447 3.717110 13 C 4.677967 6.148059 2.759694 2.414129 2.472397 14 C 3.359901 4.914223 2.964906 1.380213 1.915793 15 C 3.708647 3.696996 2.424991 2.484034 2.968253 16 C 3.604560 2.336849 3.596016 2.817368 3.214977 17 C 4.710576 1.342356 3.981876 4.140293 4.435278 18 C 5.629588 2.405208 3.562448 5.053946 5.379192 19 C 5.814381 3.568562 2.343610 4.846177 5.136101 20 C 5.124518 4.060889 1.355047 3.793310 4.079004 21 C 2.870547 4.867079 3.273026 2.402178 3.219501 22 C 1.744328 5.042308 4.700605 2.906753 3.875365 23 C 1.715912 6.063443 7.091483 4.511563 5.438196 24 C 2.544903 6.217059 6.698503 4.942608 5.918345 25 C 3.991264 7.245463 7.752229 6.396093 7.374557 26 C 4.710633 8.116033 9.087010 7.369068 8.333688 27 C 6.084304 9.204588 10.130046 8.698923 9.670230 28 C 6.771846 9.514499 10.021812 9.166201 10.145848 29 C 6.299674 8.790187 8.834021 8.411511 9.381960 30 C 4.983756 7.643980 7.621972 7.028220 7.998081 31 C 8.202166 10.775371 11.278855 10.592573 11.572158 32 H 7.343926 6.962223 5.486154 4.580629 3.628359 33 H 7.404252 7.239292 2.698360 4.914022 4.560566 34 H 3.022847 2.588267 4.469084 2.447070 2.850888 35 H 6.247385 2.680200 4.492994 6.022490 6.399669 36 H 3.736430 5.609316 3.085287 3.329326 4.065478 37 H 2.446411 6.671233 8.125256 5.281361 6.152030 38 H 4.437068 8.114503 9.422859 7.231048 8.163044 39 H 6.782660 9.960952 11.144158 9.495261 10.453877 40 H 7.123322 9.272044 8.975372 9.023994 9.976792 41 H 4.913297 7.227316 6.696754 6.570999 7.513787 42 H 5.279096 6.486498 2.222168 3.351135 3.507650 43 H 4.676409 6.979385 3.801264 2.606226 2.690643 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206539 6.633959 6.149267 0.000000 10 N 15.709628 14.235671 13.658460 7.611205 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206268 14.606281 13 C 3.609320 2.432029 1.453021 4.882707 12.303776 14 C 4.483348 2.898636 2.443801 3.775277 11.366482 15 C 4.980083 3.824374 3.323741 3.617463 10.991845 16 C 5.603732 4.330724 4.245943 4.051064 11.169153 17 C 6.216206 5.305000 5.188443 4.849297 11.420404 18 C 6.505455 5.979298 5.563671 5.113692 11.275401 19 C 5.742625 5.452273 4.777914 5.061768 11.472101 20 C 4.829477 4.354586 3.568257 4.541837 11.492213 21 C 5.804798 4.367160 3.777133 2.407461 9.941465 22 C 7.095821 5.406793 5.046638 1.298538 8.870039 23 C 9.184218 7.243485 7.166781 2.301763 7.770743 24 C 9.314500 7.569951 7.249919 1.377109 6.862206 25 C 10.647266 8.982168 8.575228 2.457228 5.387853 26 C 11.821389 10.040868 9.745065 3.741903 4.827104 27 C 13.057291 11.340512 10.975684 4.876791 3.506118 28 C 13.242122 11.693246 11.177449 5.071496 2.591436 29 C 12.212577 10.805532 10.180408 4.217099 3.508166 30 C 10.884724 9.434449 8.843258 2.833004 4.829711 31 C 14.602455 13.098036 12.545068 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348452 14.522025 34 H 5.889421 4.294795 4.493375 4.148689 11.268013 35 H 7.551660 7.062970 6.644053 5.529812 11.009343 36 H 6.067869 4.913152 4.058843 2.554948 9.686204 37 H 10.035479 8.012588 8.053842 3.344276 7.738803 38 H 11.857953 9.953862 9.800521 4.101630 5.628009 39 H 13.965014 12.177795 11.881987 5.842636 3.485584 40 H 12.535102 11.281366 10.550648 4.846354 3.489158 41 H 10.109803 8.807370 8.109449 2.451212 5.648230 42 H 3.933031 3.307922 2.066826 4.950826 12.109486 43 H 4.152502 2.770323 2.082225 5.049825 12.329939 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610203 1.516141 0.000000 15 C 4.748499 4.147531 2.688463 1.558146 0.000000 16 C 5.153480 5.059494 3.900182 2.590438 1.483726 17 C 5.908317 5.761689 4.991183 3.821417 2.455346 18 C 6.492102 5.911006 5.304213 4.363910 2.818571 19 C 5.941245 4.987342 4.491116 3.864086 2.422902 20 C 4.984027 3.929960 3.168298 2.666628 1.473652 21 C 5.514690 4.809112 2.595999 1.471401 1.576113 22 C 6.628897 6.181087 3.869324 2.619494 2.689105 23 C 8.498932 8.396918 6.063803 4.791495 4.901590 24 C 8.812060 8.385780 6.017398 4.834619 4.750665 25 C 10.215644 9.658089 7.288918 6.184713 5.986741 26 C 11.294781 10.882614 8.483276 7.339630 7.202438 27 C 12.588224 12.072725 9.678463 8.584246 8.376425 28 C 12.910125 12.179160 9.842130 8.843020 8.525792 29 C 11.985291 11.105010 8.839471 7.917177 7.532825 30 C 10.620930 9.802417 7.515905 6.549926 6.205097 31 C 14.307710 13.514895 11.197317 10.235471 9.882680 32 H 1.080469 3.133793 4.463158 4.899206 5.536036 33 H 3.147857 1.079836 2.883739 4.047598 4.417656 34 H 5.199852 5.465499 4.172770 2.767811 2.221938 35 H 7.560435 6.962919 6.334098 5.356712 3.801080 36 H 5.993245 4.922232 2.756508 2.181300 2.207951 37 H 9.261957 9.314102 7.004429 5.732026 5.879290 38 H 11.216929 11.001119 8.601423 7.405136 7.374367 39 H 13.435903 13.013457 10.601813 9.482846 9.313188 40 H 12.418663 11.381303 9.209855 8.389566 7.931398 41 H 9.949249 8.987093 6.786412 5.912702 5.499311 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887887 3.187083 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641780 3.734287 4.059667 3.632843 2.647741 22 C 3.128120 4.172699 4.686531 4.607344 3.886697 23 C 4.790084 5.656434 6.386700 6.666199 6.162331 24 C 4.884360 5.635028 6.061659 6.220488 5.790629 25 C 6.137213 6.716028 6.954542 7.133711 6.849805 26 C 7.198898 7.755558 8.104121 8.401505 8.147741 27 C 8.404936 8.860964 9.076068 9.369892 9.205011 28 C 8.695283 9.062498 9.054503 9.247612 9.157031 29 C 7.845634 8.196666 8.046548 8.117260 8.028809 30 C 6.539341 6.989560 6.936466 6.983289 6.796664 31 C 10.057126 10.353639 10.262082 10.457756 10.434405 32 H 5.712744 6.406047 7.117397 6.712043 5.849976 33 H 5.494599 6.094589 5.990126 4.895015 3.895469 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720657 37 H 5.621163 6.436072 7.254281 7.636090 7.173252 38 H 7.241295 7.862727 8.394069 8.766204 8.459489 39 H 9.260119 9.711697 9.997744 10.355049 10.196852 40 H 8.343220 8.613468 8.285512 8.266292 8.245350 41 H 5.996287 6.431414 6.234459 6.137867 5.939529 42 H 4.294288 5.224991 5.239458 4.222168 2.925573 43 H 4.685453 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280008 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348444 7.350285 9.046747 9.484213 10.919356 33 H 5.014051 6.459863 8.786282 8.610986 9.787381 34 H 2.967342 3.102826 4.351222 4.743590 6.085914 35 H 4.877097 5.313053 6.774172 6.362228 7.073202 36 H 1.084869 2.121855 4.471040 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402082 41 H 4.447616 3.718435 4.033937 2.669432 2.141462 42 H 2.762738 4.151783 6.481431 6.206893 7.346001 43 H 3.050945 4.061718 6.028470 6.063866 7.327123 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655720 12.788379 11.412771 33 H 11.072760 12.192602 12.176370 11.025982 9.778873 34 H 7.005860 8.283813 8.744235 8.033571 6.708486 35 H 8.162903 9.021149 8.927817 7.947442 6.962939 36 H 6.255240 7.311945 7.287600 6.188092 4.900805 37 H 2.916135 4.251984 5.292859 5.313950 4.314288 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622681 9.728023 9.736738 8.631462 7.368810 43 H 8.446345 9.647101 9.872871 8.940250 7.632297 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463388 4.162533 0.000000 34 H 10.136849 5.622679 6.053759 0.000000 35 H 10.050420 8.158367 6.985663 4.186687 0.000000 36 H 8.601269 6.922392 4.898865 3.975929 5.121002 37 H 6.633197 9.729435 9.759413 5.055983 7.586256 38 H 4.580810 11.775665 11.291995 6.888612 8.508655 39 H 2.671459 14.060661 13.174305 9.059542 9.920959 40 H 2.672927 13.270471 11.201658 8.649995 8.128226 41 H 4.597318 10.792736 8.889372 6.311363 6.307571 42 H 11.037769 5.196471 2.577769 4.780639 6.213938 43 H 11.225335 4.789998 3.559133 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619224 2.249339 0.000000 39 H 8.315920 4.701402 2.453660 0.000000 40 H 6.497816 6.335627 4.948827 4.293529 0.000000 41 H 4.081690 4.784152 4.286893 4.948529 2.479366 42 H 2.505695 7.486131 8.872142 10.704120 8.879286 43 H 3.184679 6.905692 8.508994 10.529472 9.356965 41 42 43 41 H 0.000000 42 H 6.531945 0.000000 43 H 6.980929 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183538 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431819188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000023 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1685 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3334 2652. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000694 0.000000123 -0.000000185 2 9 0.000000186 0.000001125 -0.000000224 3 9 0.000000712 -0.000000259 0.000000316 4 8 -0.000000421 -0.000000154 -0.000000210 5 1 -0.000000455 -0.000000134 0.000000039 6 7 0.000000240 -0.000000385 0.000000059 7 7 0.000000001 -0.000000351 -0.000000028 8 7 0.000000139 -0.000000434 0.000000115 9 7 -0.000000058 -0.000000083 -0.000000027 10 7 0.000000064 0.000000025 -0.000000043 11 6 -0.000000098 -0.000000504 0.000000128 12 6 0.000000231 -0.000000509 0.000000384 13 6 0.000000014 -0.000000606 0.000000104 14 6 -0.000000023 -0.000000045 0.000000030 15 6 0.000000214 0.000000003 -0.000000039 16 6 0.000000067 0.000000573 -0.000000051 17 6 0.000000524 0.000000792 0.000000002 18 6 0.000000724 0.000000670 0.000000053 19 6 0.000000920 0.000000525 0.000000110 20 6 0.000000788 -0.000000022 0.000000218 21 6 0.000000080 -0.000000279 0.000000149 22 6 -0.000000228 -0.000000001 -0.000000104 23 6 -0.000000726 0.000000182 -0.000000288 24 6 -0.000000391 0.000000036 -0.000000100 25 6 -0.000000334 0.000000101 -0.000000083 26 6 -0.000000602 0.000000167 -0.000000189 27 6 -0.000000480 0.000000350 -0.000000084 28 6 -0.000000148 0.000000065 0.000000030 29 6 0.000000061 -0.000000089 0.000000185 30 6 0.000000018 -0.000000061 0.000000053 31 6 -0.000000090 -0.000000013 -0.000000265 32 1 -0.000000166 -0.000000182 -0.000000043 33 1 0.000000597 -0.000000675 0.000000329 34 1 -0.000000152 0.000000559 -0.000000182 35 1 0.000000940 0.000000970 0.000000050 36 1 0.000000263 -0.000000393 0.000000121 37 1 -0.000000958 0.000000251 -0.000000313 38 1 -0.000000865 0.000000239 -0.000000291 39 1 -0.000000694 0.000000259 -0.000000291 40 1 0.000000413 -0.000000187 0.000000117 41 1 0.000000269 -0.000000131 0.000000085 42 1 0.000000301 -0.000000709 0.000000245 43 1 -0.000000179 -0.000000810 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001125 RMS 0.000000379 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 0.000000077 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 73 DE= 1.82D-11 DEPred=-1.02D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00254 0.00303 0.00787 0.01088 Eigenvalues --- 0.01320 0.01483 0.01592 0.01685 0.01814 Eigenvalues --- 0.01900 0.01923 0.02024 0.02088 0.02098 Eigenvalues --- 0.02123 0.02170 0.02181 0.02210 0.02214 Eigenvalues --- 0.02227 0.02233 0.02247 0.02250 0.02392 Eigenvalues --- 0.02486 0.02532 0.02552 0.02568 0.02626 Eigenvalues --- 0.02895 0.03757 0.04320 0.05225 0.05685 Eigenvalues --- 0.05874 0.05897 0.06506 0.06670 0.07509 Eigenvalues --- 0.08260 0.08465 0.09297 0.10541 0.12502 Eigenvalues --- 0.13205 0.14283 0.15798 0.15893 0.15997 Eigenvalues --- 0.16000 0.16003 0.16021 0.16028 0.16056 Eigenvalues --- 0.16513 0.17782 0.19347 0.19521 0.21106 Eigenvalues --- 0.22023 0.22596 0.22683 0.22939 0.23914 Eigenvalues --- 0.23956 0.24165 0.24356 0.24480 0.24998 Eigenvalues --- 0.25038 0.25645 0.25917 0.26979 0.28147 Eigenvalues --- 0.29272 0.30111 0.30830 0.31882 0.32844 Eigenvalues --- 0.33260 0.34252 0.34407 0.34985 0.35063 Eigenvalues --- 0.35305 0.35336 0.35364 0.35445 0.35454 Eigenvalues --- 0.35477 0.35632 0.35644 0.35783 0.35882 Eigenvalues --- 0.35979 0.36215 0.36672 0.40725 0.42347 Eigenvalues --- 0.42732 0.43282 0.45086 0.46068 0.46305 Eigenvalues --- 0.46902 0.47893 0.48809 0.49096 0.49697 Eigenvalues --- 0.51268 0.51604 0.52227 0.52868 0.53498 Eigenvalues --- 0.54522 0.56578 0.57175 0.59086 0.60717 Eigenvalues --- 0.64839 0.68255 1.32219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.18622034D-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: 0.46244 0.53756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 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3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 -0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 -0.00000 -0.00000 -0.00000 -0.01057 D4 3.13525 0.00000 0.00000 -0.00000 -0.00000 3.13525 D5 -0.80115 0.00000 0.00001 0.00001 0.00001 -0.80114 D6 1.75659 -0.00000 0.00001 0.00001 0.00001 1.75661 D7 2.97808 0.00000 0.00001 0.00001 0.00001 2.97809 D8 -0.00872 0.00000 -0.00000 -0.00000 -0.00000 -0.00872 D9 3.13345 0.00000 0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D13 3.12698 0.00000 -0.00000 -0.00000 -0.00000 3.12697 D14 0.00468 -0.00000 -0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 -0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D18 -3.13027 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0.08181 D54 3.06643 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 -0.00000 -0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 -0.00000 -0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03764 0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 -0.00000 0.00000 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-3.13968 D90 0.00473 -0.00000 -0.00000 0.00000 0.00000 0.00473 D91 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D92 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13698 D93 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D104 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000016 0.000004 NO Predicted change in Energy=-2.671909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674399 5.298335 7.287574 2 9 0 -1.138048 7.910633 3.752470 3 9 0 3.818719 9.714054 3.890312 4 8 0 3.131770 5.688419 4.876417 5 1 0 3.392914 5.428573 3.966922 6 7 0 5.362004 7.361392 0.982705 7 7 0 4.546640 5.968684 2.548569 8 7 0 5.013005 7.103267 3.124368 9 7 0 2.002965 7.549955 8.467924 10 7 0 -0.396949 9.351701 15.462533 11 6 0 4.776042 6.175408 1.265682 12 6 0 5.488618 7.918855 2.171549 13 6 0 4.923094 7.276411 4.564231 14 6 0 3.513659 7.003132 5.051566 15 6 0 2.371916 8.053212 4.904685 16 6 0 1.031612 7.535138 4.535057 17 6 0 0.075989 8.370272 4.094181 18 6 0 0.272308 9.802995 4.216032 19 6 0 1.549464 10.217267 4.189918 20 6 0 2.586996 9.407352 4.364598 21 6 0 3.010213 7.632035 6.282843 22 6 0 2.259035 6.940577 7.350209 23 6 0 1.041802 5.497516 8.870136 24 6 0 1.310583 6.747813 9.347472 25 6 0 0.937082 7.290384 10.666671 26 6 0 0.276790 6.508436 11.620288 27 6 0 -0.068562 7.033677 12.852593 28 6 0 0.244920 8.362046 13.155126 29 6 0 0.905483 9.152227 12.211209 30 6 0 1.246137 8.617275 10.980682 31 6 0 -0.110374 8.910289 14.432076 32 1 0 4.511022 5.444710 0.515177 33 1 0 5.902969 8.892643 2.386251 34 1 0 0.828061 6.477955 4.636199 35 1 0 -0.575422 10.420262 4.506585 36 1 0 3.610392 8.438030 6.691621 37 1 0 0.516713 4.688301 9.354589 38 1 0 0.029046 5.475449 11.404493 39 1 0 -0.579799 6.420375 13.585518 40 1 0 1.148236 10.182117 12.446405 41 1 0 1.757768 9.222451 10.243051 42 1 0 5.251705 8.282804 4.804691 43 1 0 5.584087 6.553575 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741255 5.170708 4.307264 0.981273 0.000000 6 N 7.589862 7.086884 4.046100 4.788922 4.064315 7 N 5.581874 6.126681 4.044494 2.738482 1.906445 8 N 5.633504 6.235527 2.971396 2.934368 2.477740 9 N 2.563391 5.677284 5.379109 4.199814 5.166356 10 N 9.356827 11.821654 12.321504 11.744673 12.724113 11 C 6.830274 6.646170 4.508566 3.997274 3.125301 12 C 6.898486 6.812641 2.994236 4.224440 3.717102 13 C 4.677970 6.148059 2.759694 2.414129 2.472394 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968259 16 C 3.604555 2.336849 3.596016 2.817368 3.214986 17 C 4.710570 1.342356 3.981876 4.140293 4.435288 18 C 5.629582 2.405208 3.562448 5.053946 5.379201 19 C 5.814377 3.568562 2.343610 4.846178 5.136110 20 C 5.124515 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042312 4.700603 2.906753 3.875366 23 C 1.715912 6.063447 7.091481 4.511563 5.438197 24 C 2.544903 6.217072 6.698501 4.942608 5.918345 25 C 3.991264 7.245485 7.752228 6.396092 7.374556 26 C 4.710633 8.116064 9.087011 7.369066 8.333687 27 C 6.084304 9.204624 10.130047 8.698921 9.670229 28 C 6.771846 9.514532 10.021813 9.166199 10.145847 29 C 6.299674 8.790213 8.834020 8.411510 9.381960 30 C 4.983756 7.644000 7.621971 7.028219 7.998081 31 C 8.202166 10.775408 11.278856 10.592571 11.572157 32 H 7.343924 6.962243 5.486175 4.580628 3.628357 33 H 7.404244 7.239255 2.698335 4.914013 4.560557 34 H 3.022843 2.588267 4.469084 2.447069 2.850895 35 H 6.247378 2.680200 4.492994 6.022490 6.399678 36 H 3.736431 5.609317 3.085283 3.329325 4.065478 37 H 2.446411 6.671236 8.125254 5.281361 6.152031 38 H 4.437068 8.114536 9.422860 7.231046 8.163043 39 H 6.782660 9.960991 11.144160 9.495259 10.453875 40 H 7.123322 9.272068 8.975371 9.023993 9.976792 41 H 4.913297 7.227328 6.696752 6.570999 7.513788 42 H 5.279099 6.486496 2.222165 3.351135 3.507648 43 H 4.676414 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149266 0.000000 10 N 15.709624 14.235672 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206262 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303767 14 C 4.483342 2.898642 2.443800 3.775277 11.366480 15 C 4.980076 3.824390 3.323743 3.617467 10.991854 16 C 5.603720 4.330743 4.245944 4.051073 11.169173 17 C 6.216194 5.305022 5.188445 4.849308 11.420434 18 C 6.505447 5.979322 5.563674 5.113702 11.275431 19 C 5.742621 5.452297 4.777919 5.061774 11.472122 20 C 4.829474 4.354607 3.568262 4.541839 11.492223 21 C 5.804794 4.367167 3.777134 2.407460 9.941464 22 C 7.095816 5.406797 5.046637 1.298538 8.870038 23 C 9.184212 7.243487 7.166781 2.301763 7.770743 24 C 9.314495 7.569953 7.249918 1.377109 6.862206 25 C 10.647261 8.982170 8.575226 2.457228 5.387853 26 C 11.821383 10.040868 9.745061 3.741903 4.827104 27 C 13.057285 11.340512 10.975679 4.876791 3.506118 28 C 13.242118 11.693247 11.177445 5.071496 2.591436 29 C 12.212574 10.805535 10.180406 4.217099 3.508166 30 C 10.884721 9.434452 8.843257 2.833004 4.829710 31 C 14.602451 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348441 14.522012 34 H 5.889407 4.294810 4.493373 4.148698 11.268033 35 H 7.551651 7.062994 6.644057 5.529824 11.009382 36 H 6.067868 4.913157 4.058844 2.554946 9.686200 37 H 10.035472 8.012590 8.053841 3.344276 7.738803 38 H 11.857946 9.953860 9.800516 4.101630 5.628009 39 H 13.965007 12.177793 11.881981 5.842635 3.485584 40 H 12.535100 11.281371 10.550646 4.846354 3.489158 41 H 10.109801 8.807376 8.109449 2.451212 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109477 43 H 4.152505 2.770314 2.082224 5.049818 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610196 1.516141 0.000000 15 C 4.748506 4.147519 2.688463 1.558146 0.000000 16 C 5.153488 5.059477 3.900182 2.590438 1.483725 17 C 5.908328 5.761670 4.991182 3.821418 2.455346 18 C 6.492117 5.910989 5.304214 4.363910 2.818571 19 C 5.941262 4.987329 4.491116 3.864087 2.422902 20 C 4.984042 3.929949 3.168299 2.666628 1.473652 21 C 5.514692 4.809106 2.595999 1.471400 1.576113 22 C 6.628897 6.181080 3.869323 2.619494 2.689105 23 C 8.498930 8.396912 6.063803 4.791496 4.901591 24 C 8.812060 8.385773 6.017395 4.834619 4.750669 25 C 10.215644 9.658082 7.288913 6.184712 5.986747 26 C 11.294780 10.882605 8.483269 7.339628 7.202445 27 C 12.588222 12.072717 9.678455 8.584245 8.376434 28 C 12.910125 12.179152 9.842123 8.843019 8.525800 29 C 11.985293 11.105004 8.839466 7.917176 7.532832 30 C 10.620931 9.802411 7.515901 6.549926 6.205102 31 C 14.307710 13.514887 11.197309 10.235469 9.882689 32 H 1.080469 3.133793 4.463157 4.899209 5.536049 33 H 3.147857 1.079836 2.883740 4.047586 4.417633 34 H 5.199854 5.465481 4.172769 2.767811 2.221938 35 H 7.560450 6.962902 6.334098 5.356712 3.801081 36 H 5.993248 4.922228 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004429 5.732027 5.879290 38 H 11.216925 11.001110 8.601416 7.405135 7.374375 39 H 13.435900 13.013448 10.601804 9.482844 9.313198 40 H 12.418666 11.381297 9.209850 8.389565 7.931404 41 H 9.949252 8.987088 6.786410 5.912702 5.499314 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887883 3.187089 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790086 5.656437 6.386701 6.666199 6.162331 24 C 4.884368 5.635039 6.061668 6.220493 5.790632 25 C 6.137225 6.716045 6.954558 7.133721 6.849810 26 C 7.198915 7.755582 8.104144 8.401519 8.147749 27 C 8.404955 8.860991 9.076095 9.369909 9.205020 28 C 8.695301 9.062523 9.054528 9.247629 9.157039 29 C 7.845648 8.196686 8.046568 8.117274 8.028816 30 C 6.539353 6.989575 6.936480 6.983299 6.796668 31 C 10.057145 10.353667 10.262111 10.457775 10.434414 32 H 5.712759 6.406067 7.117421 6.712067 5.849996 33 H 5.494570 6.094554 5.990091 4.894982 3.895440 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621165 6.436073 7.254281 7.636090 7.173251 38 H 7.241313 7.862752 8.394093 8.766219 8.459497 39 H 9.260140 9.711727 9.997773 10.355069 10.196862 40 H 8.343233 8.613486 8.285530 8.266305 8.245356 41 H 5.996293 6.431423 6.234467 6.137872 5.939531 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919359 33 H 5.014040 6.459852 8.786273 8.610975 9.787370 34 H 2.967343 3.102830 4.351226 4.743600 6.085928 35 H 4.877098 5.313055 6.774173 6.362239 7.073222 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853522 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141065 5.894617 4.628627 3.402081 41 H 4.447616 3.718435 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345997 43 H 3.050944 4.061716 6.028469 6.063860 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255537 13.655724 12.788384 11.412776 33 H 11.072748 12.192590 12.176358 11.025971 9.778862 34 H 7.005878 8.283833 8.744253 8.033585 6.708498 35 H 8.162930 9.021182 8.927849 7.947467 6.962957 36 H 6.255237 7.311941 7.287596 6.188090 4.900803 37 H 2.916136 4.251984 5.292859 5.313950 4.314288 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622675 9.728016 9.736732 8.631457 7.368807 43 H 8.446331 9.647085 9.872856 8.940238 7.632288 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136869 5.622688 6.053732 0.000000 35 H 10.050456 8.158392 6.985627 4.186687 0.000000 36 H 8.601265 6.922396 4.898856 3.975930 5.121002 37 H 6.633197 9.729433 9.759404 5.055986 7.586256 38 H 4.580810 11.775664 11.291982 6.888631 8.508683 39 H 2.671459 14.060662 13.174292 9.059564 9.920995 40 H 2.672927 13.270477 11.201648 8.650008 8.128250 41 H 4.597317 10.792742 8.889363 6.311371 6.307581 42 H 11.037761 5.196472 2.577770 4.780638 6.213937 43 H 11.225318 4.789992 3.559145 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619220 2.249340 0.000000 39 H 8.315915 4.701402 2.453660 0.000000 40 H 6.497814 6.335627 4.948827 4.293529 0.000000 41 H 4.081689 4.784151 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872136 10.704112 8.879282 43 H 3.184676 6.905692 8.508980 10.529455 9.356954 41 42 43 41 H 0.000000 42 H 6.531945 0.000000 43 H 6.980924 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427688615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2745 1315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2849 1709. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000662 0.000000102 -0.000000187 2 9 0.000000321 0.000001172 -0.000000159 3 9 0.000000808 -0.000000235 0.000000249 4 8 -0.000000403 -0.000000171 -0.000000131 5 1 -0.000000449 -0.000000090 -0.000000036 6 7 0.000000333 -0.000000412 0.000000204 7 7 -0.000000247 -0.000000326 0.000000007 8 7 0.000000078 -0.000000479 0.000000090 9 7 -0.000000105 -0.000000076 -0.000000029 10 7 -0.000000001 0.000000048 -0.000000071 11 6 -0.000000073 -0.000000337 0.000000055 12 6 0.000000405 -0.000000588 0.000000217 13 6 0.000000082 -0.000000601 0.000000155 14 6 -0.000000069 -0.000000229 0.000000066 15 6 0.000000316 0.000000100 0.000000037 16 6 0.000000095 0.000000502 -0.000000089 17 6 0.000000304 0.000000828 -0.000000080 18 6 0.000000844 0.000000740 0.000000070 19 6 0.000000887 0.000000344 0.000000160 20 6 0.000000578 0.000000127 0.000000154 21 6 0.000000039 -0.000000200 0.000000088 22 6 -0.000000184 -0.000000040 -0.000000044 23 6 -0.000000678 0.000000173 -0.000000216 24 6 -0.000000400 0.000000032 -0.000000127 25 6 -0.000000301 0.000000059 -0.000000094 26 6 -0.000000577 0.000000164 -0.000000212 27 6 -0.000000528 0.000000154 -0.000000172 28 6 -0.000000154 0.000000052 -0.000000049 29 6 0.000000150 -0.000000026 0.000000037 30 6 0.000000050 -0.000000072 0.000000007 31 6 -0.000000110 0.000000090 0.000000045 32 1 -0.000000237 -0.000000174 -0.000000043 33 1 0.000000630 -0.000000719 0.000000326 34 1 -0.000000174 0.000000507 -0.000000163 35 1 0.000000942 0.000000946 0.000000057 36 1 0.000000249 -0.000000383 0.000000144 37 1 -0.000000963 0.000000275 -0.000000323 38 1 -0.000000872 0.000000258 -0.000000294 39 1 -0.000000740 0.000000263 -0.000000257 40 1 0.000000404 -0.000000137 0.000000142 41 1 0.000000272 -0.000000143 0.000000104 42 1 0.000000323 -0.000000683 0.000000242 43 1 -0.000000180 -0.000000816 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000020 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 74 DE= -2.05D-11 DEPred=-2.67D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00249 0.00307 0.00786 0.01094 Eigenvalues --- 0.01338 0.01484 0.01575 0.01669 0.01813 Eigenvalues --- 0.01893 0.01924 0.02016 0.02096 0.02100 Eigenvalues --- 0.02123 0.02170 0.02180 0.02199 0.02211 Eigenvalues --- 0.02220 0.02233 0.02245 0.02248 0.02394 Eigenvalues --- 0.02463 0.02532 0.02549 0.02561 0.02622 Eigenvalues --- 0.02878 0.03746 0.04310 0.05261 0.05681 Eigenvalues --- 0.05882 0.05893 0.06494 0.06654 0.07504 Eigenvalues --- 0.08217 0.08474 0.09296 0.10496 0.12343 Eigenvalues --- 0.13159 0.14022 0.15794 0.15858 0.15996 Eigenvalues --- 0.16000 0.16004 0.16019 0.16030 0.16056 Eigenvalues --- 0.16514 0.17759 0.19357 0.19467 0.21108 Eigenvalues --- 0.21999 0.22557 0.22674 0.22914 0.23851 Eigenvalues --- 0.23905 0.24154 0.24341 0.24467 0.24998 Eigenvalues --- 0.25038 0.25627 0.25896 0.26968 0.28107 Eigenvalues --- 0.29297 0.30130 0.30801 0.31848 0.32809 Eigenvalues --- 0.33214 0.34203 0.34412 0.34986 0.35045 Eigenvalues --- 0.35300 0.35337 0.35364 0.35437 0.35450 Eigenvalues --- 0.35477 0.35643 0.35645 0.35763 0.35880 Eigenvalues --- 0.35980 0.36204 0.36643 0.40597 0.42175 Eigenvalues --- 0.42511 0.42749 0.44463 0.46068 0.46324 Eigenvalues --- 0.46909 0.47934 0.48784 0.48995 0.49478 Eigenvalues --- 0.51249 0.51536 0.52243 0.52851 0.53519 Eigenvalues --- 0.54530 0.56532 0.57061 0.59091 0.60600 Eigenvalues --- 0.64858 0.67702 1.31990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.48782985D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.28109666D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 -0.00000 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2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01057 -0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13525 -0.00000 0.00000 0.00001 0.00001 3.13526 D5 -0.80114 -0.00000 0.00000 -0.00001 -0.00001 -0.80115 D6 1.75661 0.00000 0.00000 -0.00001 -0.00001 1.75660 D7 2.97809 -0.00000 0.00000 -0.00001 -0.00001 2.97809 D8 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D9 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D10 0.00911 0.00000 0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D19 0.00368 0.00000 0.00000 -0.00000 -0.00000 0.00368 D20 -0.88753 0.00000 0.00000 0.00001 0.00001 -0.88752 D21 -3.03920 0.00000 0.00000 0.00001 0.00001 -3.03919 D22 1.17154 0.00000 0.00000 0.00001 0.00001 1.17156 D23 2.23417 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2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 -0.00000 -0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 0.00000 -0.00000 -0.00000 2.28571 D52 -0.84272 0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08181 -0.00000 0.00000 0.00000 0.00000 0.08182 D54 3.06643 -0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46766 0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 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0.00001 -1.95503 D79 -2.71493 -0.00000 0.00000 0.00000 0.00000 -2.71492 D80 0.40189 0.00000 0.00000 0.00001 0.00001 0.40189 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 0.00000 0.00000 -3.13544 D83 -3.13826 0.00000 0.00000 -0.00001 -0.00001 -3.13827 D84 0.00148 -0.00000 0.00000 -0.00001 -0.00001 0.00147 D85 -3.10025 -0.00000 0.00000 -0.00010 -0.00010 -3.10035 D86 0.04147 -0.00000 0.00000 -0.00010 -0.00010 0.04137 D87 0.04327 -0.00000 0.00000 -0.00010 -0.00010 0.04317 D88 -3.09820 -0.00000 0.00000 -0.00010 -0.00010 -3.09830 D89 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D90 0.00473 0.00000 0.00000 -0.00001 -0.00001 0.00472 D91 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13698 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D93 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00001 0.00001 3.13767 D100 -0.00248 0.00000 0.00000 0.00001 0.00001 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.284868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674436 5.298326 7.287588 2 9 0 -1.138058 7.910578 3.752488 3 9 0 3.818688 9.714057 3.890296 4 8 0 3.131792 5.688419 4.876424 5 1 0 3.392931 5.428576 3.966926 6 7 0 5.362004 7.361407 0.982700 7 7 0 4.546639 5.968703 2.548565 8 7 0 5.013004 7.103286 3.124362 9 7 0 2.002970 7.549958 8.467925 10 7 0 -0.396956 9.351710 15.462528 11 6 0 4.776041 6.175424 1.265677 12 6 0 5.488618 7.918872 2.171542 13 6 0 4.923096 7.276431 4.564226 14 6 0 3.513666 7.003138 5.051567 15 6 0 2.371910 8.053203 4.904685 16 6 0 1.031610 7.535112 4.535065 17 6 0 0.075975 8.370233 4.094191 18 6 0 0.272277 9.802959 4.216036 19 6 0 1.549428 10.217245 4.189914 20 6 0 2.586972 9.407344 4.364591 21 6 0 3.010217 7.632039 6.282843 22 6 0 2.259050 6.940576 7.350213 23 6 0 1.041835 5.497508 8.870148 24 6 0 1.310596 6.747813 9.347476 25 6 0 0.937087 7.290387 10.666671 26 6 0 0.276700 6.508471 11.620249 27 6 0 -0.068655 7.033714 12.852553 28 6 0 0.244919 8.362053 13.155123 29 6 0 0.905574 9.152202 12.211244 30 6 0 1.246229 8.617249 10.980719 31 6 0 -0.110378 8.910297 14.432072 32 1 0 4.511020 5.444725 0.515173 33 1 0 5.902970 8.892659 2.386243 34 1 0 0.828072 6.477927 4.636213 35 1 0 -0.575458 10.420217 4.506591 36 1 0 3.610387 8.438043 6.691617 37 1 0 0.516763 4.688285 9.354607 38 1 0 0.028875 5.475511 11.404421 39 1 0 -0.579968 6.420437 13.585446 40 1 0 1.148397 10.182070 12.446469 41 1 0 1.757930 9.222401 10.243117 42 1 0 5.251697 8.282829 4.804682 43 1 0 5.584099 6.553604 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969765 5.276443 0.000000 4 O 2.844253 4.942959 4.201194 0.000000 5 H 3.741254 5.170703 4.307259 0.981273 0.000000 6 N 7.589867 7.086898 4.046097 4.788927 4.064320 7 N 5.581872 6.126670 4.044481 2.738481 1.906444 8 N 5.633504 6.235529 2.971392 2.934370 2.477742 9 N 2.563391 5.677274 5.379112 4.199815 5.166356 10 N 9.356828 11.821638 12.321506 11.744674 12.724114 11 C 6.830276 6.646169 4.508555 3.997276 3.125304 12 C 6.898491 6.812657 2.994239 4.224445 3.717107 13 C 4.677969 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424992 2.484034 2.968256 16 C 3.604555 2.336849 3.596015 2.817369 3.214982 17 C 4.710570 1.342356 3.981875 4.140294 4.435283 18 C 5.629582 2.405208 3.562448 5.053947 5.379196 19 C 5.814377 3.568562 2.343610 4.846178 5.136105 20 C 5.124516 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867079 3.273027 2.402177 3.219502 22 C 1.744328 5.042308 4.700606 2.906753 3.875366 23 C 1.715912 6.063439 7.091482 4.511563 5.438197 24 C 2.544903 6.217059 6.698503 4.942609 5.918346 25 C 3.991265 7.245467 7.752230 6.396093 7.374557 26 C 4.710633 8.115979 9.087004 7.369072 8.333692 27 C 6.084305 9.204547 10.130041 8.698926 9.670233 28 C 6.771847 9.514516 10.021815 9.166200 10.145848 29 C 6.299675 8.790257 8.834031 8.411506 9.381957 30 C 4.983756 7.644052 7.621983 7.028215 7.998078 31 C 8.202167 10.775392 11.278858 10.592572 11.572157 32 H 7.343926 6.962235 5.486161 4.580629 3.628358 33 H 7.404250 7.239280 2.698352 4.914019 4.560562 34 H 3.022843 2.588267 4.469084 2.447070 2.850891 35 H 6.247378 2.680201 4.492994 6.022490 6.399673 36 H 3.736430 5.609316 3.085288 3.329325 4.065478 37 H 2.446410 6.671233 8.125256 5.281361 6.152030 38 H 4.437069 8.114393 9.422847 7.231057 8.163051 39 H 6.782661 9.960876 11.144149 9.495266 10.453881 40 H 7.123322 9.272155 8.975388 9.023987 9.976787 41 H 4.913297 7.227440 6.696774 6.570991 7.513781 42 H 5.279098 6.486497 2.222168 3.351135 3.507649 43 H 4.676412 6.979386 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206538 6.633961 6.149267 0.000000 10 N 15.709626 14.235670 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206266 14.606276 13 C 3.609320 2.432028 1.453021 4.882706 12.303768 14 C 4.483346 2.898639 2.443801 3.775277 11.366480 15 C 4.980082 3.824381 3.323743 3.617464 10.991851 16 C 5.603729 4.330733 4.245945 4.051067 11.169166 17 C 6.216205 5.305011 5.188446 4.849299 11.420422 18 C 6.505456 5.979310 5.563674 5.113694 11.275419 19 C 5.742627 5.452284 4.777917 5.061768 11.472114 20 C 4.829478 4.354595 3.568260 4.541838 11.492220 21 C 5.804797 4.367163 3.777134 2.407460 9.941464 22 C 7.095820 5.406795 5.046638 1.298538 8.870038 23 C 9.184216 7.243486 7.166782 2.301763 7.770744 24 C 9.314499 7.569952 7.249920 1.377109 6.862206 25 C 10.647265 8.982169 8.575228 2.457228 5.387853 26 C 11.821391 10.040875 9.745074 3.741905 4.827104 27 C 13.057291 11.340518 10.975691 4.876792 3.506118 28 C 13.242120 11.693246 11.177446 5.071496 2.591436 29 C 12.212573 10.805526 10.180396 4.217097 3.508166 30 C 10.884720 9.434443 8.843247 2.833002 4.829711 31 C 14.602453 13.098035 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348449 14.522018 34 H 5.889417 4.294802 4.493375 4.148692 11.268026 35 H 7.551661 7.062982 6.644057 5.529813 11.009365 36 H 6.067869 4.913154 4.058844 2.554948 9.686200 37 H 10.035476 8.012589 8.053841 3.344276 7.738805 38 H 11.857958 9.953875 9.800540 4.101633 5.628009 39 H 13.965016 12.177804 11.881999 5.842637 3.485584 40 H 12.535096 11.281357 10.550629 4.846351 3.489158 41 H 10.109796 8.807359 8.109428 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950826 12.109478 43 H 4.152503 2.770320 2.082225 5.049822 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610201 1.516141 0.000000 15 C 4.748503 4.147527 2.688463 1.558146 0.000000 16 C 5.153485 5.059489 3.900182 2.590438 1.483726 17 C 5.908324 5.761685 4.991183 3.821418 2.455347 18 C 6.492112 5.911003 5.304214 4.363910 2.818571 19 C 5.941255 4.987340 4.491116 3.864086 2.422901 20 C 4.984034 3.929957 3.168299 2.666628 1.473652 21 C 5.514691 4.809110 2.595999 1.471401 1.576113 22 C 6.628897 6.181085 3.869324 2.619494 2.689105 23 C 8.498932 8.396916 6.063804 4.791496 4.901589 24 C 8.812061 8.385778 6.017398 4.834619 4.750665 25 C 10.215645 9.658087 7.288916 6.184712 5.986743 26 C 11.294784 10.882618 8.483291 7.339634 7.202423 27 C 12.588226 12.072729 9.678474 8.584249 8.376414 28 C 12.910125 12.179156 9.842125 8.843019 8.525797 29 C 11.985289 11.105000 8.839451 7.917172 7.532844 30 C 10.620928 9.802407 7.515885 6.549921 6.205118 31 C 14.307710 13.514891 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883739 4.047594 4.417649 34 H 5.199854 5.465493 4.172770 2.767811 2.221938 35 H 7.560445 6.962916 6.334098 5.356712 3.801080 36 H 5.993247 4.922231 2.756508 2.181300 2.207951 37 H 9.261955 9.314100 7.004429 5.732026 5.879290 38 H 11.216934 11.001130 8.601453 7.405145 7.374340 39 H 13.435906 13.013464 10.601832 9.482851 9.313169 40 H 12.418660 11.381287 9.209823 8.389558 7.931428 41 H 9.949245 8.987076 6.786374 5.912692 5.499350 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187085 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686530 4.607343 3.886697 23 C 4.790081 5.656430 6.386696 6.666195 6.162330 24 C 4.884360 5.635028 6.061658 6.220486 5.790629 25 C 6.137216 6.716031 6.954543 7.133712 6.849806 26 C 7.198869 7.755514 8.104075 8.401472 8.147723 27 C 8.404914 8.860931 9.076032 9.369866 9.204997 28 C 8.695293 9.062511 9.054514 9.247620 9.157036 29 C 7.845674 8.196723 8.046608 8.117303 8.028833 30 C 6.539383 6.989619 6.936528 6.983334 6.796689 31 C 10.057138 10.353655 10.262098 10.457766 10.434410 32 H 5.712752 6.406058 7.117410 6.712055 5.849985 33 H 5.494590 6.094578 5.990116 4.895006 3.895460 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720657 37 H 5.621163 6.436071 7.254279 7.636089 7.173252 38 H 7.241236 7.862640 8.393982 8.766142 8.459455 39 H 9.260080 9.711637 9.997681 10.355004 10.196827 40 H 8.343281 8.613558 8.285610 8.266364 8.245389 41 H 5.996361 6.431520 6.234574 6.137952 5.939577 42 H 4.294287 5.224991 5.239458 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046747 9.484214 10.919358 33 H 5.014048 6.459859 8.786279 8.610983 9.787378 34 H 2.967342 3.102828 4.351221 4.743592 6.085918 35 H 4.877096 5.313052 6.774166 6.362225 7.073203 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206894 7.346000 43 H 3.050944 4.061717 6.028471 6.063865 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072765 12.192605 12.176365 11.025968 9.778860 34 H 7.005833 8.283795 8.744245 8.033608 6.708525 35 H 8.162846 9.021104 8.927831 7.947515 6.963014 36 H 6.255249 7.311951 7.287597 6.188080 4.900791 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622697 9.728035 9.736733 8.631441 7.368788 43 H 8.446370 9.647118 9.872861 8.940214 7.632260 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136862 5.622684 6.053750 0.000000 35 H 10.050439 8.158382 6.985652 4.186687 0.000000 36 H 8.601265 6.922394 4.898862 3.975929 5.121001 37 H 6.633199 9.729434 9.759410 5.055984 7.586254 38 H 4.580809 11.775665 11.292008 6.888556 8.508548 39 H 2.671459 14.060661 13.174313 9.059506 9.920880 40 H 2.672927 13.270474 11.201638 8.650051 8.128348 41 H 4.597318 10.792739 8.889350 6.311430 6.307709 42 H 11.037763 5.196472 2.577769 4.780639 6.213937 43 H 11.225322 4.789996 3.559137 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619241 2.249333 0.000000 39 H 8.315930 4.701400 2.453659 0.000000 40 H 6.497796 6.335632 4.948827 4.293529 0.000000 41 H 4.081663 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872174 10.704141 8.879251 43 H 3.184677 6.905691 8.509046 10.529506 9.356909 41 42 43 41 H 0.000000 42 H 6.531905 0.000000 43 H 6.980863 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429290393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000083 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1267 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2508 796. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000679 0.000000080 -0.000000191 2 9 0.000000249 0.000001145 -0.000000188 3 9 0.000000772 -0.000000255 0.000000283 4 8 -0.000000398 -0.000000205 -0.000000216 5 1 -0.000000484 -0.000000112 0.000000031 6 7 0.000000251 -0.000000461 0.000000045 7 7 -0.000000142 -0.000000292 -0.000000064 8 7 0.000000076 -0.000000442 0.000000229 9 7 -0.000000074 -0.000000095 0.000000029 10 7 0.000000039 0.000000023 -0.000000111 11 6 -0.000000123 -0.000000435 0.000000072 12 6 0.000000382 -0.000000583 0.000000336 13 6 0.000000072 -0.000000611 0.000000110 14 6 0.000000001 -0.000000104 -0.000000010 15 6 0.000000265 -0.000000006 -0.000000022 16 6 0.000000043 0.000000558 -0.000000069 17 6 0.000000440 0.000000818 -0.000000033 18 6 0.000000788 0.000000689 0.000000078 19 6 0.000000903 0.000000449 0.000000131 20 6 0.000000682 0.000000080 0.000000170 21 6 0.000000061 -0.000000265 0.000000145 22 6 -0.000000246 -0.000000006 -0.000000091 23 6 -0.000000714 0.000000206 -0.000000267 24 6 -0.000000393 0.000000058 -0.000000102 25 6 -0.000000308 0.000000080 -0.000000071 26 6 -0.000000581 0.000000186 -0.000000252 27 6 -0.000000505 0.000000217 -0.000000123 28 6 -0.000000143 0.000000042 -0.000000054 29 6 0.000000111 -0.000000014 0.000000068 30 6 0.000000036 -0.000000118 0.000000032 31 6 -0.000000135 0.000000079 0.000000006 32 1 -0.000000198 -0.000000153 -0.000000024 33 1 0.000000632 -0.000000660 0.000000350 34 1 -0.000000158 0.000000546 -0.000000179 35 1 0.000000945 0.000000956 0.000000060 36 1 0.000000270 -0.000000350 0.000000143 37 1 -0.000000959 0.000000254 -0.000000313 38 1 -0.000000838 0.000000236 -0.000000272 39 1 -0.000000698 0.000000251 -0.000000253 40 1 0.000000384 -0.000000152 0.000000127 41 1 0.000000244 -0.000000125 0.000000089 42 1 0.000000297 -0.000000692 0.000000247 43 1 -0.000000167 -0.000000819 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000377 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 0.000000031 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 75 DE= 4.55D-12 DEPred=-1.28D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00247 0.00294 0.00782 0.01091 Eigenvalues --- 0.01339 0.01482 0.01567 0.01671 0.01812 Eigenvalues --- 0.01897 0.01922 0.02017 0.02095 0.02100 Eigenvalues --- 0.02121 0.02170 0.02181 0.02205 0.02213 Eigenvalues --- 0.02229 0.02234 0.02248 0.02252 0.02390 Eigenvalues --- 0.02454 0.02536 0.02551 0.02563 0.02621 Eigenvalues --- 0.02870 0.03739 0.04310 0.05256 0.05681 Eigenvalues --- 0.05879 0.05899 0.06534 0.06666 0.07500 Eigenvalues --- 0.08269 0.08483 0.09296 0.10499 0.12262 Eigenvalues --- 0.13176 0.14134 0.15800 0.15878 0.15997 Eigenvalues --- 0.16000 0.16004 0.16020 0.16030 0.16057 Eigenvalues --- 0.16529 0.17772 0.19360 0.19470 0.21109 Eigenvalues --- 0.22008 0.22565 0.22638 0.22933 0.23902 Eigenvalues --- 0.23917 0.24173 0.24349 0.24472 0.24997 Eigenvalues --- 0.25033 0.25621 0.25911 0.26982 0.28143 Eigenvalues --- 0.29270 0.30121 0.30824 0.31896 0.32821 Eigenvalues --- 0.33241 0.34281 0.34411 0.34986 0.35039 Eigenvalues --- 0.35291 0.35335 0.35364 0.35443 0.35451 Eigenvalues --- 0.35477 0.35642 0.35644 0.35777 0.35882 Eigenvalues --- 0.35979 0.36217 0.36721 0.40644 0.42355 Eigenvalues --- 0.42717 0.42915 0.44725 0.46065 0.46319 Eigenvalues --- 0.46890 0.47874 0.48771 0.49058 0.49547 Eigenvalues --- 0.51268 0.51538 0.52233 0.52899 0.53570 Eigenvalues --- 0.54523 0.56570 0.57183 0.59097 0.60754 Eigenvalues --- 0.64842 0.68144 1.32126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.37312535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40241 0.59759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 0.00000 -0.00000 2.80384 R24 2.78480 0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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0.00473 D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00001 0.00000 0.00001 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00001 -0.00000 -0.00001 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.614267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674417 5.298330 7.287581 2 9 0 -1.138052 7.910612 3.752483 3 9 0 3.818706 9.714053 3.890304 4 8 0 3.131780 5.688418 4.876420 5 1 0 3.392918 5.428574 3.966923 6 7 0 5.362005 7.361398 0.982702 7 7 0 4.546633 5.968695 2.548564 8 7 0 5.013003 7.103275 3.124364 9 7 0 2.002968 7.549955 8.467925 10 7 0 -0.396958 9.351707 15.462528 11 6 0 4.776037 6.175417 1.265677 12 6 0 5.488622 7.918861 2.171546 13 6 0 4.923095 7.276418 4.564228 14 6 0 3.513663 7.003133 5.051567 15 6 0 2.371915 8.053207 4.904686 16 6 0 1.031612 7.535127 4.535062 17 6 0 0.075984 8.370256 4.094190 18 6 0 0.272296 9.802980 4.216039 19 6 0 1.549450 10.217258 4.189919 20 6 0 2.586987 9.407348 4.364596 21 6 0 3.010217 7.632036 6.282844 22 6 0 2.259044 6.940575 7.350211 23 6 0 1.041819 5.497512 8.870142 24 6 0 1.310590 6.747812 9.347474 25 6 0 0.937085 7.290385 10.666671 26 6 0 0.276755 6.508449 11.620273 27 6 0 -0.068600 7.033692 12.852576 28 6 0 0.244917 8.362050 13.155123 29 6 0 0.905516 9.152218 12.211221 30 6 0 1.246172 8.617265 10.980696 31 6 0 -0.110381 8.910294 14.432072 32 1 0 4.511013 5.444721 0.515172 33 1 0 5.902977 8.892646 2.386249 34 1 0 0.828066 6.477943 4.636206 35 1 0 -0.575435 10.420244 4.506595 36 1 0 3.610392 8.438034 6.691619 37 1 0 0.516736 4.688293 9.354597 38 1 0 0.028980 5.475473 11.404465 39 1 0 -0.579867 6.420400 13.585489 40 1 0 1.148295 10.182100 12.446427 41 1 0 1.757831 9.222432 10.243076 42 1 0 5.251703 8.282813 4.804686 43 1 0 5.584093 6.553585 5.049813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741254 5.170705 4.307261 0.981273 0.000000 6 N 7.589866 7.086894 4.046098 4.788926 4.064319 7 N 5.581872 6.126672 4.044484 2.738481 1.906444 8 N 5.633504 6.235528 2.971392 2.934369 2.477742 9 N 2.563391 5.677277 5.379111 4.199815 5.166356 10 N 9.356827 11.821638 12.321505 11.744674 12.724113 11 C 6.830275 6.646169 4.508558 3.997276 3.125304 12 C 6.898489 6.812653 2.994238 4.224444 3.717106 13 C 4.677969 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968256 16 C 3.604556 2.336849 3.596016 2.817369 3.214982 17 C 4.710570 1.342356 3.981876 4.140294 4.435284 18 C 5.629582 2.405208 3.562448 5.053947 5.379198 19 C 5.814377 3.568562 2.343610 4.846178 5.136106 20 C 5.124515 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700605 2.906752 3.875365 23 C 1.715912 6.063441 7.091482 4.511563 5.438196 24 C 2.544903 6.217063 6.698503 4.942608 5.918345 25 C 3.991264 7.245472 7.752229 6.396092 7.374556 26 C 4.710633 8.116024 9.087009 7.369068 8.333688 27 C 6.084305 9.204586 10.130045 8.698923 9.670230 28 C 6.771846 9.514517 10.021814 9.166199 10.145847 29 C 6.299674 8.790222 8.834025 8.411508 9.381958 30 C 4.983756 7.644013 7.621977 7.028218 7.998079 31 C 8.202166 10.775392 11.278857 10.592571 11.572157 32 H 7.343925 6.962237 5.486165 4.580629 3.628358 33 H 7.404248 7.239274 2.698347 4.914017 4.560561 34 H 3.022844 2.588267 4.469084 2.447070 2.850891 35 H 6.247377 2.680201 4.492994 6.022490 6.399674 36 H 3.736430 5.609316 3.085286 3.329325 4.065478 37 H 2.446411 6.671232 8.125255 5.281361 6.152030 38 H 4.437069 8.114475 9.422856 7.231050 8.163045 39 H 6.782660 9.960939 11.144156 9.495262 10.453877 40 H 7.123322 9.272093 8.975378 9.023991 9.976790 41 H 4.913297 7.227365 6.696761 6.570996 7.513785 42 H 5.279098 6.486497 2.222167 3.351135 3.507649 43 H 4.676413 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633961 6.149266 0.000000 10 N 15.709626 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483345 2.898640 2.443800 3.775277 11.366480 15 C 4.980080 3.824382 3.323742 3.617466 10.991851 16 C 5.603727 4.330734 4.245944 4.051069 11.169166 17 C 6.216202 5.305013 5.188445 4.849301 11.420422 18 C 6.505454 5.979312 5.563674 5.113695 11.275418 19 C 5.742626 5.452287 4.777917 5.061770 11.472113 20 C 4.829476 4.354598 3.568260 4.541838 11.492220 21 C 5.804796 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243486 7.166781 2.301763 7.770743 24 C 9.314498 7.569952 7.249919 1.377109 6.862206 25 C 10.647264 8.982169 8.575227 2.457228 5.387853 26 C 11.821387 10.040871 9.745067 3.741904 4.827104 27 C 13.057289 11.340514 10.975685 4.876791 3.506118 28 C 13.242120 11.693246 11.177446 5.071496 2.591436 29 C 12.212575 10.805531 10.180403 4.217098 3.508166 30 C 10.884722 9.434448 8.843254 2.833004 4.829710 31 C 14.602453 13.098035 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348447 14.522018 34 H 5.889414 4.294802 4.493374 4.148695 11.268027 35 H 7.551659 7.062985 6.644056 5.529815 11.009364 36 H 6.067869 4.913155 4.058844 2.554947 9.686201 37 H 10.035475 8.012589 8.053841 3.344276 7.738804 38 H 11.857952 9.953866 9.800526 4.101631 5.628009 39 H 13.965012 12.177797 11.881989 5.842636 3.485584 40 H 12.535100 11.281364 10.550640 4.846353 3.489157 41 H 10.109800 8.807368 8.109441 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109479 43 H 4.152503 2.770319 2.082225 5.049821 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748503 4.147525 2.688463 1.558145 0.000000 16 C 5.153485 5.059486 3.900182 2.590438 1.483726 17 C 5.908325 5.761681 4.991183 3.821418 2.455346 18 C 6.492113 5.910999 5.304214 4.363909 2.818570 19 C 5.941256 4.987337 4.491116 3.864086 2.422902 20 C 4.984036 3.929955 3.168299 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063804 4.791495 4.901590 24 C 8.812060 8.385777 6.017397 4.834619 4.750667 25 C 10.215644 9.658086 7.288916 6.184712 5.986745 26 C 11.294782 10.882612 8.483279 7.339631 7.202436 27 C 12.588224 12.072723 9.678464 8.584247 8.376425 28 C 12.910125 12.179156 9.842126 8.843019 8.525798 29 C 11.985291 11.105004 8.839462 7.917174 7.532836 30 C 10.620930 9.802411 7.515896 6.549924 6.205107 31 C 14.307710 13.514890 11.197311 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899207 5.536043 33 H 3.147857 1.079836 2.883739 4.047592 4.417644 34 H 5.199853 5.465489 4.172770 2.767811 2.221938 35 H 7.560447 6.962913 6.334098 5.356711 3.801080 36 H 5.993247 4.922231 2.756508 2.181300 2.207951 37 H 9.261955 9.314099 7.004429 5.732026 5.879290 38 H 11.216929 11.001119 8.601431 7.405139 7.374361 39 H 13.435903 13.013456 10.601816 9.482847 9.313185 40 H 12.418663 11.381295 9.209842 8.389563 7.931412 41 H 9.949249 8.987085 6.786397 5.912699 5.499327 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172699 4.686530 4.607343 3.886697 23 C 4.790083 5.656432 6.386697 6.666197 6.162330 24 C 4.884363 5.635031 6.061660 6.220488 5.790630 25 C 6.137219 6.716035 6.954547 7.133715 6.849807 26 C 7.198894 7.755550 8.104111 8.401497 8.147738 27 C 8.404936 8.860962 9.076064 9.369888 9.205009 28 C 8.695294 9.062512 9.054515 9.247620 9.157036 29 C 7.845655 8.196694 8.046576 8.117281 8.028821 30 C 6.539362 6.989587 6.936492 6.983308 6.796675 31 C 10.057138 10.353655 10.262098 10.457766 10.434411 32 H 5.712753 6.406061 7.117413 6.712058 5.849988 33 H 5.494584 6.094572 5.990109 4.894999 3.895454 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621163 6.436070 7.254278 7.636088 7.173251 38 H 7.241281 7.862704 8.394045 8.766186 8.459480 39 H 9.260114 9.711686 9.997731 10.355040 10.196847 40 H 8.343248 8.613507 8.285553 8.266323 8.245367 41 H 5.996317 6.431456 6.234503 6.137899 5.939548 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350286 9.046747 9.484214 10.919358 33 H 5.014046 6.459857 8.786277 8.610981 9.787376 34 H 2.967343 3.102829 4.351224 4.743596 6.085922 35 H 4.877095 5.313051 6.774167 6.362228 7.073207 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028471 6.063864 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072758 12.192598 12.176364 11.025973 9.778864 34 H 7.005858 8.283815 8.744247 8.033592 6.708506 35 H 8.162890 9.021143 8.927832 7.947475 6.962971 36 H 6.255242 7.311946 7.287598 6.188087 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728025 9.736734 8.631452 7.368801 43 H 8.446349 9.647101 9.872862 8.940232 7.632280 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136863 5.622684 6.053744 0.000000 35 H 10.050438 8.158385 6.985646 4.186687 0.000000 36 H 8.601266 6.922395 4.898861 3.975930 5.120999 37 H 6.633198 9.729433 9.759408 5.055985 7.586252 38 H 4.580810 11.775665 11.291994 6.888600 8.508624 39 H 2.671459 14.060661 13.174303 9.059539 9.920942 40 H 2.672927 13.270475 11.201647 8.650022 8.128278 41 H 4.597317 10.792740 8.889361 6.311392 6.307622 42 H 11.037764 5.196472 2.577769 4.780638 6.213936 43 H 11.225323 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249337 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081680 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872151 10.704125 8.879271 43 H 3.184677 6.905692 8.509007 10.529478 9.356940 41 42 43 41 H 0.000000 42 H 6.531930 0.000000 43 H 6.980903 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429544875 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2745 1315. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2517 1756. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000665 0.000000101 -0.000000197 2 9 0.000000239 0.000001159 -0.000000186 3 9 0.000000787 -0.000000230 0.000000261 4 8 -0.000000417 -0.000000099 -0.000000101 5 1 -0.000000432 -0.000000132 -0.000000085 6 7 0.000000284 -0.000000433 0.000000147 7 7 -0.000000175 -0.000000321 0.000000023 8 7 0.000000113 -0.000000498 0.000000130 9 7 -0.000000113 -0.000000077 -0.000000025 10 7 -0.000000007 0.000000060 -0.000000021 11 6 -0.000000076 -0.000000329 0.000000054 12 6 0.000000356 -0.000000576 0.000000264 13 6 0.000000030 -0.000000592 0.000000138 14 6 -0.000000049 -0.000000193 0.000000049 15 6 0.000000229 0.000000061 0.000000024 16 6 0.000000140 0.000000508 -0.000000059 17 6 0.000000437 0.000000809 -0.000000045 18 6 0.000000745 0.000000720 0.000000058 19 6 0.000000876 0.000000454 0.000000141 20 6 0.000000695 0.000000001 0.000000201 21 6 0.000000072 -0.000000207 0.000000060 22 6 -0.000000210 -0.000000036 -0.000000050 23 6 -0.000000702 0.000000158 -0.000000232 24 6 -0.000000377 0.000000060 -0.000000120 25 6 -0.000000315 0.000000061 -0.000000093 26 6 -0.000000577 0.000000159 -0.000000194 27 6 -0.000000508 0.000000177 -0.000000170 28 6 -0.000000154 0.000000067 -0.000000046 29 6 0.000000118 -0.000000048 0.000000055 30 6 0.000000041 -0.000000053 0.000000020 31 6 -0.000000081 0.000000059 -0.000000047 32 1 -0.000000216 -0.000000172 -0.000000031 33 1 0.000000635 -0.000000702 0.000000322 34 1 -0.000000172 0.000000569 -0.000000168 35 1 0.000000947 0.000000952 0.000000051 36 1 0.000000246 -0.000000402 0.000000140 37 1 -0.000000954 0.000000272 -0.000000319 38 1 -0.000000875 0.000000262 -0.000000293 39 1 -0.000000741 0.000000263 -0.000000260 40 1 0.000000416 -0.000000148 0.000000144 41 1 0.000000278 -0.000000147 0.000000108 42 1 0.000000313 -0.000000722 0.000000234 43 1 -0.000000180 -0.000000815 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 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 76 DE= -1.96D-11 DEPred=-1.61D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00275 0.00299 0.00789 0.01089 Eigenvalues --- 0.01333 0.01485 0.01589 0.01670 0.01812 Eigenvalues --- 0.01898 0.01922 0.02018 0.02094 0.02099 Eigenvalues --- 0.02122 0.02170 0.02180 0.02206 0.02214 Eigenvalues --- 0.02229 0.02233 0.02248 0.02250 0.02391 Eigenvalues --- 0.02463 0.02538 0.02553 0.02563 0.02621 Eigenvalues --- 0.02876 0.03748 0.04311 0.05254 0.05679 Eigenvalues --- 0.05880 0.05895 0.06515 0.06663 0.07502 Eigenvalues --- 0.08248 0.08480 0.09296 0.10499 0.12446 Eigenvalues --- 0.13167 0.14195 0.15797 0.15883 0.15997 Eigenvalues --- 0.16000 0.16004 0.16020 0.16032 0.16056 Eigenvalues --- 0.16514 0.17785 0.19360 0.19550 0.21110 Eigenvalues --- 0.22014 0.22564 0.22686 0.22932 0.23901 Eigenvalues --- 0.23946 0.24165 0.24354 0.24470 0.24998 Eigenvalues --- 0.25042 0.25644 0.25907 0.26987 0.28146 Eigenvalues --- 0.29301 0.30122 0.30821 0.31869 0.32819 Eigenvalues --- 0.33240 0.34241 0.34412 0.34987 0.35068 Eigenvalues --- 0.35309 0.35336 0.35364 0.35446 0.35453 Eigenvalues --- 0.35477 0.35639 0.35645 0.35776 0.35882 Eigenvalues --- 0.35980 0.36214 0.36679 0.40629 0.42361 Eigenvalues --- 0.42725 0.42998 0.44685 0.46067 0.46332 Eigenvalues --- 0.46909 0.47935 0.48815 0.49085 0.49597 Eigenvalues --- 0.51264 0.51569 0.52265 0.52913 0.53535 Eigenvalues --- 0.54527 0.56597 0.57134 0.59103 0.60666 Eigenvalues --- 0.64854 0.68074 1.32256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.20177824D-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. 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0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.567823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298330 7.287582 2 9 0 -1.138054 7.910598 3.752480 3 9 0 3.818699 9.714056 3.890302 4 8 0 3.131785 5.688419 4.876422 5 1 0 3.392926 5.428574 3.966926 6 7 0 5.362002 7.361401 0.982702 7 7 0 4.546643 5.968695 2.548568 8 7 0 5.013004 7.103279 3.124365 9 7 0 2.002967 7.549957 8.467924 10 7 0 -0.396950 9.351706 15.462531 11 6 0 4.776044 6.175416 1.265680 12 6 0 5.488616 7.918867 2.171545 13 6 0 4.923095 7.276425 4.564228 14 6 0 3.513663 7.003136 5.051567 15 6 0 2.371913 8.053206 4.904684 16 6 0 1.031611 7.535121 4.535061 17 6 0 0.075980 8.370247 4.094187 18 6 0 0.272288 9.802972 4.216035 19 6 0 1.549441 10.217253 4.189915 20 6 0 2.586980 9.407347 4.364593 21 6 0 3.010215 7.632038 6.282843 22 6 0 2.259043 6.940577 7.350211 23 6 0 1.041821 5.497512 8.870143 24 6 0 1.310590 6.747813 9.347474 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276732 6.508459 11.620263 27 6 0 -0.068622 7.033700 12.852567 28 6 0 0.244920 8.362050 13.155125 29 6 0 0.905542 9.152211 12.211232 30 6 0 1.246197 8.617258 10.980706 31 6 0 -0.110375 8.910293 14.432074 32 1 0 4.511024 5.444716 0.515176 33 1 0 5.902964 8.892655 2.386245 34 1 0 0.828069 6.477937 4.636206 35 1 0 -0.575445 10.420232 4.506590 36 1 0 3.610387 8.438039 6.691618 37 1 0 0.516743 4.688292 9.354599 38 1 0 0.028935 5.475489 11.404446 39 1 0 -0.579908 6.420414 13.585472 40 1 0 1.148341 10.182086 12.446447 41 1 0 1.757873 9.222419 10.243094 42 1 0 5.251699 8.282821 4.804685 43 1 0 5.584096 6.553595 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170707 4.307262 0.981273 0.000000 6 N 7.589864 7.086891 4.046098 4.788924 4.064317 7 N 5.581873 6.126677 4.044488 2.738481 1.906445 8 N 5.633504 6.235528 2.971394 2.934369 2.477741 9 N 2.563391 5.677278 5.379111 4.199814 5.166356 10 N 9.356827 11.821646 12.321505 11.744673 12.724113 11 C 6.830275 6.646170 4.508561 3.997275 3.125303 12 C 6.898488 6.812648 2.994237 4.224442 3.717105 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604554 2.336849 3.596016 2.817369 3.214984 17 C 4.710569 1.342356 3.981876 4.140294 4.435286 18 C 5.629580 2.405208 3.562448 5.053947 5.379199 19 C 5.814375 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063441 7.091481 4.511563 5.438196 24 C 2.544903 6.217064 6.698502 4.942608 5.918345 25 C 3.991265 7.245474 7.752229 6.396092 7.374556 26 C 4.710633 8.116010 9.087006 7.369069 8.333689 27 C 6.084305 9.204576 10.130043 8.698924 9.670231 28 C 6.771846 9.514523 10.021814 9.166199 10.145847 29 C 6.299675 8.790243 8.834027 8.411507 9.381958 30 C 4.983756 7.644035 7.621979 7.028216 7.998078 31 C 8.202167 10.775400 11.278857 10.592571 11.572157 32 H 7.343925 6.962241 5.486169 4.580628 3.628358 33 H 7.404246 7.239266 2.698342 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850893 35 H 6.247375 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281361 6.152030 38 H 4.437069 8.114444 9.422851 7.231053 8.163048 39 H 6.782660 9.960919 11.144152 9.495263 10.453878 40 H 7.123322 9.272126 8.975382 9.023989 9.976788 41 H 4.913297 7.227402 6.696766 6.570994 7.513783 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709624 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882705 12.303767 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980078 3.824385 3.323742 3.617466 10.991853 16 C 5.603724 4.330738 4.245944 4.051070 11.169171 17 C 6.216200 5.305018 5.188446 4.849303 11.420428 18 C 6.505452 5.979317 5.563674 5.113696 11.275424 19 C 5.742624 5.452292 4.777918 5.061770 11.472117 20 C 4.829475 4.354602 3.568261 4.541838 11.492222 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821387 10.040873 9.745069 3.741904 4.827104 27 C 13.057288 11.340516 10.975686 4.876792 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212573 10.805529 10.180399 4.217098 3.508166 30 C 10.884720 9.434447 8.843250 2.833003 4.829710 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889410 4.294805 4.493373 4.148696 11.268032 35 H 7.551657 7.062989 6.644057 5.529816 11.009371 36 H 6.067868 4.913156 4.058844 2.554947 9.686199 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857952 9.953870 9.800531 4.101632 5.628009 39 H 13.965012 12.177800 11.881992 5.842636 3.485584 40 H 12.535097 11.281362 10.550635 4.846352 3.489157 41 H 10.109797 8.807365 8.109435 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109477 43 H 4.152504 2.770317 2.082225 5.049820 12.329922 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558145 0.000000 16 C 5.153486 5.059482 3.900182 2.590438 1.483726 17 C 5.908327 5.761677 4.991183 3.821418 2.455346 18 C 6.492116 5.910996 5.304214 4.363910 2.818570 19 C 5.941259 4.987334 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288915 6.184712 5.986745 26 C 11.294782 10.882613 8.483283 7.339632 7.202432 27 C 12.588224 12.072724 9.678467 8.584248 8.376422 28 C 12.910125 12.179154 9.842124 8.843019 8.525799 29 C 11.985291 11.105000 8.839456 7.917173 7.532841 30 C 10.620929 9.802408 7.515890 6.549923 6.205113 31 C 14.307710 13.514888 11.197309 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199853 5.465486 4.172770 2.767811 2.221938 35 H 7.560449 6.962909 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601440 7.405141 7.374353 39 H 13.435903 13.013457 10.601822 9.482849 9.313180 40 H 12.418662 11.381290 9.209832 8.389560 7.931421 41 H 9.949248 8.987080 6.786386 5.912696 5.499338 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686529 4.607343 3.886697 23 C 4.790083 5.656431 6.386696 6.666196 6.162329 24 C 4.884363 5.635031 6.061660 6.220488 5.790630 25 C 6.137220 6.716037 6.954548 7.133715 6.849807 26 C 7.198886 7.755538 8.104099 8.401488 8.147732 27 C 8.404930 8.860953 9.076054 9.369881 9.205005 28 C 8.695297 9.062516 9.054519 9.247623 9.157037 29 C 7.845667 8.196711 8.046594 8.117293 8.028827 30 C 6.539374 6.989604 6.936511 6.983321 6.796682 31 C 10.057142 10.353661 10.262103 10.457770 10.434412 32 H 5.712756 6.406064 7.117417 6.712063 5.849991 33 H 5.494578 6.094565 5.990102 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621163 6.436071 7.254278 7.636088 7.173251 38 H 7.241264 7.862680 8.394020 8.766169 8.459470 39 H 9.260103 9.711670 9.997713 10.355027 10.196840 40 H 8.343266 8.613534 8.285582 8.266343 8.245378 41 H 5.996338 6.431487 6.234536 6.137924 5.939561 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102829 4.351224 4.743597 6.085924 35 H 4.877095 5.313051 6.774166 6.362228 7.073209 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028472 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072758 12.192598 12.176361 11.025968 9.778859 34 H 7.005851 8.283811 8.744251 8.033603 6.708518 35 H 8.162875 9.021131 8.927837 7.947498 6.962993 36 H 6.255244 7.311947 7.287596 6.188083 4.900795 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728028 9.736732 8.631446 7.368794 43 H 8.446356 9.647106 9.872859 8.940221 7.632269 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136867 5.622685 6.053739 0.000000 35 H 10.050445 8.158389 6.985638 4.186687 0.000000 36 H 8.601265 6.922395 4.898859 3.975930 5.120999 37 H 6.633198 9.729433 9.759406 5.055986 7.586251 38 H 4.580809 11.775665 11.291997 6.888585 8.508595 39 H 2.671459 14.060661 13.174304 9.059529 9.920920 40 H 2.672927 13.270476 11.201640 8.650038 8.128314 41 H 4.597317 10.792741 8.889353 6.311412 6.307663 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225320 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497802 6.335630 4.948827 4.293529 0.000000 41 H 4.081672 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872160 10.704130 8.879261 43 H 3.184677 6.905692 8.509022 10.529487 9.356924 41 42 43 41 H 0.000000 42 H 6.531918 0.000000 43 H 6.980884 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429025934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000015 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2576 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2328 1461. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000665 0.000000126 -0.000000210 2 9 0.000000243 0.000001162 -0.000000181 3 9 0.000000649 -0.000000267 0.000000305 4 8 -0.000000410 -0.000000135 -0.000000097 5 1 -0.000000435 -0.000000111 -0.000000078 6 7 0.000000305 -0.000000455 0.000000177 7 7 -0.000000223 -0.000000314 0.000000009 8 7 0.000000094 -0.000000528 0.000000108 9 7 -0.000000103 -0.000000067 0.000000015 10 7 0.000000001 0.000000033 -0.000000097 11 6 -0.000000063 -0.000000298 0.000000058 12 6 0.000000385 -0.000000562 0.000000244 13 6 0.000000070 -0.000000574 0.000000139 14 6 -0.000000077 -0.000000266 0.000000020 15 6 0.000000237 0.000000217 0.000000016 16 6 0.000000168 0.000000489 -0.000000053 17 6 0.000000390 0.000000730 -0.000000049 18 6 0.000000784 0.000000767 0.000000027 19 6 0.000001070 0.000000310 0.000000192 20 6 0.000000693 0.000000117 0.000000096 21 6 0.000000042 -0.000000167 0.000000082 22 6 -0.000000193 -0.000000101 -0.000000073 23 6 -0.000000697 0.000000191 -0.000000215 24 6 -0.000000403 0.000000033 -0.000000076 25 6 -0.000000304 0.000000051 -0.000000101 26 6 -0.000000527 0.000000175 -0.000000243 27 6 -0.000000511 -0.000000001 -0.000000216 28 6 -0.000000134 0.000000016 -0.000000145 29 6 0.000000174 0.000000043 -0.000000096 30 6 0.000000019 -0.000000101 -0.000000027 31 6 -0.000000164 0.000000205 0.000000301 32 1 -0.000000230 -0.000000164 -0.000000026 33 1 0.000000639 -0.000000718 0.000000317 34 1 -0.000000184 0.000000543 -0.000000167 35 1 0.000000887 0.000000987 0.000000074 36 1 0.000000251 -0.000000393 0.000000156 37 1 -0.000000963 0.000000280 -0.000000325 38 1 -0.000000827 0.000000251 -0.000000264 39 1 -0.000000708 0.000000244 -0.000000201 40 1 0.000000362 -0.000000091 0.000000150 41 1 0.000000223 -0.000000123 0.000000097 42 1 0.000000319 -0.000000712 0.000000236 43 1 -0.000000183 -0.000000819 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000055 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 77 DE= 1.36D-12 DEPred=-5.57D-12 R=-2.45D-01 Trust test=-2.45D-01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00235 0.00291 0.00784 0.01106 Eigenvalues --- 0.01342 0.01483 0.01573 0.01676 0.01812 Eigenvalues --- 0.01896 0.01921 0.02024 0.02098 0.02099 Eigenvalues --- 0.02123 0.02170 0.02182 0.02208 0.02212 Eigenvalues --- 0.02231 0.02234 0.02247 0.02263 0.02394 Eigenvalues --- 0.02450 0.02534 0.02547 0.02561 0.02622 Eigenvalues --- 0.02857 0.03733 0.04342 0.05242 0.05688 Eigenvalues --- 0.05880 0.05917 0.06537 0.06662 0.07494 Eigenvalues --- 0.08255 0.08496 0.09296 0.10477 0.12244 Eigenvalues --- 0.13171 0.14035 0.15804 0.15875 0.15997 Eigenvalues --- 0.16000 0.16004 0.16021 0.16032 0.16057 Eigenvalues --- 0.16531 0.17767 0.19360 0.19478 0.21109 Eigenvalues --- 0.22004 0.22564 0.22639 0.22931 0.23881 Eigenvalues --- 0.23915 0.24193 0.24346 0.24472 0.24997 Eigenvalues --- 0.25026 0.25587 0.25906 0.26984 0.28140 Eigenvalues --- 0.29278 0.30133 0.30809 0.31882 0.32815 Eigenvalues --- 0.33245 0.34265 0.34413 0.34987 0.35041 Eigenvalues --- 0.35311 0.35335 0.35364 0.35437 0.35451 Eigenvalues --- 0.35477 0.35645 0.35654 0.35783 0.35882 Eigenvalues --- 0.35979 0.36223 0.36726 0.40552 0.42393 Eigenvalues --- 0.42631 0.42768 0.44911 0.46069 0.46391 Eigenvalues --- 0.46891 0.47888 0.48760 0.49060 0.49544 Eigenvalues --- 0.51251 0.51555 0.52244 0.52897 0.53551 Eigenvalues --- 0.54514 0.56578 0.57218 0.59134 0.60786 Eigenvalues --- 0.64856 0.67998 1.32087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.35947130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21281 0.78719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 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3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.765276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674419 5.298330 7.287582 2 9 0 -1.138052 7.910609 3.752481 3 9 0 3.818706 9.714054 3.890306 4 8 0 3.131781 5.688418 4.876421 5 1 0 3.392920 5.428574 3.966924 6 7 0 5.362002 7.361399 0.982702 7 7 0 4.546636 5.968694 2.548566 8 7 0 5.013003 7.103276 3.124364 9 7 0 2.002968 7.549956 8.467925 10 7 0 -0.396957 9.351707 15.462529 11 6 0 4.776038 6.175417 1.265678 12 6 0 5.488618 7.918862 2.171545 13 6 0 4.923095 7.276419 4.564228 14 6 0 3.513663 7.003134 5.051567 15 6 0 2.371915 8.053208 4.904686 16 6 0 1.031612 7.535126 4.535062 17 6 0 0.075984 8.370255 4.094188 18 6 0 0.272295 9.802979 4.216037 19 6 0 1.549449 10.217257 4.189917 20 6 0 2.586986 9.407348 4.364596 21 6 0 3.010216 7.632036 6.282844 22 6 0 2.259044 6.940576 7.350211 23 6 0 1.041820 5.497511 8.870143 24 6 0 1.310590 6.747813 9.347474 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276751 6.508451 11.620271 27 6 0 -0.068605 7.033693 12.852574 28 6 0 0.244917 8.362050 13.155124 29 6 0 0.905521 9.152217 12.211223 30 6 0 1.246177 8.617264 10.980698 31 6 0 -0.110380 8.910294 14.432072 32 1 0 4.511016 5.444719 0.515173 33 1 0 5.902971 8.892649 2.386247 34 1 0 0.828066 6.477943 4.636207 35 1 0 -0.575436 10.420242 4.506591 36 1 0 3.610391 8.438035 6.691619 37 1 0 0.516739 4.688293 9.354598 38 1 0 0.028971 5.475476 11.404462 39 1 0 -0.579875 6.420402 13.585485 40 1 0 1.148304 10.182097 12.446432 41 1 0 1.757839 9.222429 10.243080 42 1 0 5.251703 8.282814 4.804686 43 1 0 5.584093 6.553587 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218327 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589865 7.086891 4.046098 4.788925 4.064318 7 N 5.581872 6.126674 4.044487 2.738481 1.906445 8 N 5.633503 6.235527 2.971393 2.934369 2.477741 9 N 2.563391 5.677278 5.379110 4.199814 5.166356 10 N 9.356827 11.821641 12.321504 11.744673 12.724113 11 C 6.830274 6.646168 4.508560 3.997276 3.125303 12 C 6.898488 6.812649 2.994238 4.224443 3.717105 13 C 4.677969 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604556 2.336849 3.596016 2.817369 3.214983 17 C 4.710572 1.342356 3.981876 4.140294 4.435284 18 C 5.629583 2.405208 3.562448 5.053946 5.379198 19 C 5.814378 3.568562 2.343610 4.846178 5.136107 20 C 5.124516 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875365 23 C 1.715912 6.063443 7.091481 4.511562 5.438196 24 C 2.544903 6.217065 6.698502 4.942608 5.918345 25 C 3.991264 7.245474 7.752228 6.396092 7.374556 26 C 4.710633 8.116023 9.087007 7.369068 8.333688 27 C 6.084305 9.204586 10.130044 8.698923 9.670230 28 C 6.771846 9.514520 10.021813 9.166199 10.145847 29 C 6.299674 8.790228 8.834024 8.411508 9.381958 30 C 4.983756 7.644019 7.621976 7.028217 7.998079 31 C 8.202167 10.775395 11.278856 10.592571 11.572157 32 H 7.343925 6.962237 5.486168 4.580628 3.628358 33 H 7.404246 7.239268 2.698344 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247379 2.680201 4.492994 6.022490 6.399675 36 H 3.736430 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671235 8.125255 5.281360 6.152029 38 H 4.437069 8.114470 9.422854 7.231050 8.163046 39 H 6.782660 9.960936 11.144154 9.495262 10.453877 40 H 7.123322 9.272101 8.975378 9.023990 9.976790 41 H 4.913297 7.227374 6.696761 6.570995 7.513785 42 H 5.279098 6.486496 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617466 10.991852 16 C 5.603724 4.330736 4.245944 4.051069 11.169168 17 C 6.216199 5.305015 5.188445 4.849302 11.420424 18 C 6.505450 5.979314 5.563673 5.113696 11.275421 19 C 5.742623 5.452289 4.777917 5.061771 11.472116 20 C 4.829475 4.354599 3.568260 4.541838 11.492220 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770743 24 C 9.314497 7.569952 7.249919 1.377109 6.862206 25 C 10.647263 8.982169 8.575227 2.457228 5.387853 26 C 11.821387 10.040871 9.745067 3.741904 4.827104 27 C 13.057288 11.340515 10.975685 4.876791 3.506118 28 C 13.242119 11.693246 11.177446 5.071496 2.591436 29 C 12.212574 10.805531 10.180402 4.217098 3.508166 30 C 10.884721 9.434448 8.843253 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889412 4.294804 4.493374 4.148695 11.268028 35 H 7.551655 7.062986 6.644056 5.529817 11.009368 36 H 6.067868 4.913155 4.058844 2.554947 9.686201 37 H 10.035474 8.012589 8.053841 3.344276 7.738804 38 H 11.857951 9.953866 9.800527 4.101631 5.628009 39 H 13.965011 12.177798 11.881989 5.842636 3.485584 40 H 12.535099 11.281364 10.550639 4.846353 3.489158 41 H 10.109799 8.807368 8.109440 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770318 2.082225 5.049821 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147523 2.688463 1.558146 0.000000 16 C 5.153485 5.059483 3.900182 2.590438 1.483726 17 C 5.908325 5.761677 4.991183 3.821418 2.455346 18 C 6.492113 5.910995 5.304213 4.363910 2.818570 19 C 5.941256 4.987334 4.491116 3.864086 2.422902 20 C 4.984037 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063803 4.791495 4.901590 24 C 8.812060 8.385776 6.017397 4.834619 4.750667 25 C 10.215644 9.658085 7.288915 6.184712 5.986745 26 C 11.294781 10.882612 8.483280 7.339631 7.202435 27 C 12.588223 12.072723 9.678464 8.584247 8.376424 28 C 12.910125 12.179155 9.842125 8.843019 8.525798 29 C 11.985291 11.105003 8.839461 7.917174 7.532837 30 C 10.620930 9.802410 7.515895 6.549924 6.205108 31 C 14.307710 13.514890 11.197311 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417641 34 H 5.199853 5.465487 4.172770 2.767811 2.221938 35 H 7.560446 6.962909 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216929 11.001119 8.601433 7.405139 7.374359 39 H 13.435903 13.013455 10.601818 9.482848 9.313184 40 H 12.418663 11.381294 9.209840 8.389562 7.931414 41 H 9.949249 8.987084 6.786395 5.912698 5.499329 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790084 5.656433 6.386699 6.666198 6.162330 24 C 4.884363 5.635032 6.061662 6.220490 5.790630 25 C 6.137220 6.716037 6.954549 7.133716 6.849807 26 C 7.198893 7.755549 8.104111 8.401497 8.147737 27 C 8.404935 8.860961 9.076064 9.369888 9.205009 28 C 8.695295 9.062514 9.054518 9.247622 9.157037 29 C 7.845657 8.196698 8.046582 8.117284 8.028822 30 C 6.539364 6.989591 6.936498 6.983312 6.796676 31 C 10.057139 10.353658 10.262101 10.457769 10.434411 32 H 5.712754 6.406061 7.117413 6.712059 5.849989 33 H 5.494580 6.094567 5.990104 4.894994 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436073 7.254280 7.636090 7.173251 38 H 7.241278 7.862700 8.394042 8.766184 8.459478 39 H 9.260112 9.711684 9.997729 10.355039 10.196846 40 H 8.343251 8.613514 8.285561 8.266328 8.245369 41 H 5.996321 6.431463 6.234511 6.137906 5.939550 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919358 33 H 5.014044 6.459856 8.786276 8.610979 9.787374 34 H 2.967343 3.102829 4.351224 4.743596 6.085922 35 H 4.877096 5.313053 6.774170 6.362231 7.073211 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028470 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072757 12.192598 12.176362 11.025971 9.778862 34 H 7.005857 8.283814 8.744248 8.033593 6.708508 35 H 8.162890 9.021144 8.927836 7.947483 6.962978 36 H 6.255242 7.311946 7.287598 6.188086 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622685 9.728025 9.736734 8.631451 7.368800 43 H 8.446350 9.647102 9.872861 8.940230 7.632278 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136863 5.622685 6.053741 0.000000 35 H 10.050443 8.158385 6.985640 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975929 5.121001 37 H 6.633198 9.729433 9.759407 5.055985 7.586255 38 H 4.580810 11.775664 11.291994 6.888597 8.508621 39 H 2.671459 14.060661 13.174302 9.059536 9.920941 40 H 2.672927 13.270475 11.201645 8.650025 8.128288 41 H 4.597318 10.792740 8.889358 6.311395 6.307633 42 H 11.037763 5.196472 2.577770 4.780638 6.213937 43 H 11.225323 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249337 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497807 6.335629 4.948827 4.293529 0.000000 41 H 4.081678 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872153 10.704126 8.879270 43 H 3.184678 6.905691 8.509010 10.529479 9.356937 41 42 43 41 H 0.000000 42 H 6.531928 0.000000 43 H 6.980899 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429384686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000012 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2521. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3443 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2521. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1770 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000664 0.000000102 -0.000000211 2 9 0.000000298 0.000001173 -0.000000164 3 9 0.000000841 -0.000000211 0.000000237 4 8 -0.000000414 -0.000000105 -0.000000072 5 1 -0.000000423 -0.000000121 -0.000000107 6 7 0.000000283 -0.000000452 0.000000151 7 7 -0.000000185 -0.000000335 0.000000016 8 7 0.000000081 -0.000000524 0.000000153 9 7 -0.000000107 -0.000000092 -0.000000030 10 7 -0.000000012 0.000000062 -0.000000021 11 6 -0.000000059 -0.000000302 0.000000049 12 6 0.000000373 -0.000000567 0.000000227 13 6 0.000000038 -0.000000609 0.000000131 14 6 -0.000000060 -0.000000209 0.000000036 15 6 0.000000247 0.000000008 0.000000059 16 6 0.000000095 0.000000518 -0.000000090 17 6 0.000000420 0.000000835 -0.000000069 18 6 0.000000761 0.000000708 0.000000082 19 6 0.000000790 0.000000436 0.000000153 20 6 0.000000674 0.000000039 0.000000199 21 6 0.000000048 -0.000000203 0.000000045 22 6 -0.000000209 -0.000000036 -0.000000015 23 6 -0.000000709 0.000000153 -0.000000228 24 6 -0.000000365 0.000000079 -0.000000126 25 6 -0.000000309 0.000000056 -0.000000091 26 6 -0.000000598 0.000000175 -0.000000196 27 6 -0.000000519 0.000000177 -0.000000181 28 6 -0.000000148 0.000000060 -0.000000067 29 6 0.000000134 -0.000000065 0.000000047 30 6 0.000000056 -0.000000052 0.000000033 31 6 -0.000000080 0.000000065 -0.000000026 32 1 -0.000000219 -0.000000167 -0.000000021 33 1 0.000000638 -0.000000690 0.000000322 34 1 -0.000000172 0.000000557 -0.000000163 35 1 0.000000973 0.000000933 0.000000039 36 1 0.000000256 -0.000000386 0.000000153 37 1 -0.000000964 0.000000272 -0.000000317 38 1 -0.000000869 0.000000256 -0.000000292 39 1 -0.000000732 0.000000262 -0.000000254 40 1 0.000000404 -0.000000142 0.000000142 41 1 0.000000264 -0.000000146 0.000000104 42 1 0.000000324 -0.000000699 0.000000239 43 1 -0.000000181 -0.000000815 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000017 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 78 DE= 1.91D-11 DEPred=-1.77D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00279 0.00310 0.00787 0.01087 Eigenvalues --- 0.01331 0.01485 0.01594 0.01675 0.01812 Eigenvalues --- 0.01897 0.01926 0.02017 0.02092 0.02100 Eigenvalues --- 0.02122 0.02170 0.02181 0.02207 0.02214 Eigenvalues --- 0.02232 0.02235 0.02248 0.02259 0.02390 Eigenvalues --- 0.02461 0.02540 0.02554 0.02562 0.02621 Eigenvalues --- 0.02876 0.03758 0.04325 0.05251 0.05679 Eigenvalues --- 0.05879 0.05897 0.06530 0.06672 0.07496 Eigenvalues --- 0.08258 0.08489 0.09296 0.10525 0.12580 Eigenvalues --- 0.13192 0.14209 0.15797 0.15894 0.15997 Eigenvalues --- 0.16000 0.16004 0.16023 0.16032 0.16056 Eigenvalues --- 0.16515 0.17792 0.19367 0.19595 0.21113 Eigenvalues --- 0.22020 0.22557 0.22682 0.22941 0.23908 Eigenvalues --- 0.23954 0.24173 0.24366 0.24474 0.24998 Eigenvalues --- 0.25037 0.25631 0.25917 0.27005 0.28162 Eigenvalues --- 0.29300 0.30122 0.30816 0.31885 0.32830 Eigenvalues --- 0.33255 0.34267 0.34412 0.34989 0.35086 Eigenvalues --- 0.35301 0.35335 0.35365 0.35445 0.35453 Eigenvalues --- 0.35477 0.35637 0.35646 0.35782 0.35884 Eigenvalues --- 0.35980 0.36221 0.36697 0.40601 0.42389 Eigenvalues --- 0.42731 0.43145 0.44853 0.46065 0.46349 Eigenvalues --- 0.46916 0.47944 0.48840 0.49141 0.49711 Eigenvalues --- 0.51281 0.51622 0.52283 0.52926 0.53548 Eigenvalues --- 0.54544 0.56623 0.57190 0.59117 0.60740 Eigenvalues --- 0.64850 0.68197 1.32571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.96046053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79819 0.20181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 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3.14124 D108 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.115242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674418 5.298330 7.287582 2 9 0 -1.138052 7.910607 3.752481 3 9 0 3.818704 9.714055 3.890305 4 8 0 3.131782 5.688418 4.876421 5 1 0 3.392922 5.428574 3.966924 6 7 0 5.362002 7.361400 0.982702 7 7 0 4.546638 5.968694 2.548566 8 7 0 5.013003 7.103276 3.124364 9 7 0 2.002968 7.549956 8.467925 10 7 0 -0.396955 9.351707 15.462529 11 6 0 4.776040 6.175416 1.265679 12 6 0 5.488618 7.918863 2.171545 13 6 0 4.923095 7.276420 4.564228 14 6 0 3.513663 7.003134 5.051567 15 6 0 2.371914 8.053207 4.904685 16 6 0 1.031612 7.535125 4.535061 17 6 0 0.075983 8.370253 4.094188 18 6 0 0.272294 9.802977 4.216037 19 6 0 1.549447 10.217256 4.189918 20 6 0 2.586985 9.407348 4.364595 21 6 0 3.010216 7.632037 6.282843 22 6 0 2.259043 6.940576 7.350211 23 6 0 1.041819 5.497512 8.870142 24 6 0 1.310590 6.747813 9.347474 25 6 0 0.937084 7.290386 10.666671 26 6 0 0.276746 6.508453 11.620269 27 6 0 -0.068608 7.033695 12.852573 28 6 0 0.244918 8.362050 13.155124 29 6 0 0.905526 9.152215 12.211225 30 6 0 1.246181 8.617263 10.980699 31 6 0 -0.110378 8.910294 14.432073 32 1 0 4.511018 5.444718 0.515174 33 1 0 5.902969 8.892651 2.386247 34 1 0 0.828067 6.477941 4.636206 35 1 0 -0.575439 10.420239 4.506592 36 1 0 3.610390 8.438036 6.691619 37 1 0 0.516738 4.688293 9.354598 38 1 0 0.028963 5.475479 11.404458 39 1 0 -0.579882 6.420405 13.585483 40 1 0 1.148313 10.182095 12.446435 41 1 0 1.757847 9.222427 10.243083 42 1 0 5.251702 8.282816 4.804686 43 1 0 5.584094 6.553589 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589865 7.086890 4.046099 4.788925 4.064318 7 N 5.581873 6.126675 4.044488 2.738481 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677278 5.379110 4.199814 5.166356 10 N 9.356828 11.821642 12.321503 11.744673 12.724113 11 C 6.830275 6.646169 4.508561 3.997275 3.125303 12 C 6.898488 6.812649 2.994238 4.224442 3.717105 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604556 2.336849 3.596016 2.817369 3.214984 17 C 4.710570 1.342356 3.981876 4.140294 4.435285 18 C 5.629581 2.405208 3.562448 5.053946 5.379199 19 C 5.814377 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217064 6.698502 4.942608 5.918345 25 C 3.991264 7.245474 7.752228 6.396092 7.374556 26 C 4.710633 8.116020 9.087007 7.369068 8.333689 27 C 6.084305 9.204584 10.130043 8.698923 9.670230 28 C 6.771846 9.514521 10.021813 9.166199 10.145847 29 C 6.299674 8.790231 8.834024 8.411508 9.381958 30 C 4.983756 7.644022 7.621976 7.028217 7.998079 31 C 8.202167 10.775397 11.278856 10.592571 11.572157 32 H 7.343925 6.962238 5.486169 4.580628 3.628358 33 H 7.404247 7.239267 2.698343 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247377 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114464 9.422853 7.231051 8.163046 39 H 6.782660 9.960932 11.144153 9.495262 10.453878 40 H 7.123322 9.272107 8.975378 9.023990 9.976789 41 H 4.913297 7.227380 6.696762 6.570995 7.513784 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617466 10.991852 16 C 5.603724 4.330736 4.245944 4.051070 11.169169 17 C 6.216199 5.305016 5.188445 4.849302 11.420425 18 C 6.505451 5.979315 5.563674 5.113696 11.275421 19 C 5.742624 5.452291 4.777918 5.061770 11.472115 20 C 4.829475 4.354600 3.568261 4.541838 11.492220 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821387 10.040872 9.745068 3.741904 4.827104 27 C 13.057288 11.340515 10.975685 4.876791 3.506118 28 C 13.242119 11.693246 11.177446 5.071496 2.591436 29 C 12.212573 10.805530 10.180401 4.217098 3.508166 30 C 10.884720 9.434448 8.843252 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889411 4.294804 4.493373 4.148696 11.268030 35 H 7.551656 7.062988 6.644056 5.529816 11.009368 36 H 6.067868 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012589 8.053841 3.344276 7.738804 38 H 11.857952 9.953867 9.800528 4.101631 5.628009 39 H 13.965012 12.177798 11.881990 5.842636 3.485584 40 H 12.535098 11.281364 10.550638 4.846353 3.489158 41 H 10.109798 8.807367 8.109439 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109479 43 H 4.152504 2.770317 2.082225 5.049821 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558145 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483726 17 C 5.908325 5.761677 4.991183 3.821418 2.455346 18 C 6.492114 5.910996 5.304214 4.363909 2.818570 19 C 5.941258 4.987334 4.491116 3.864086 2.422902 20 C 4.984037 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385776 6.017397 4.834619 4.750667 25 C 10.215644 9.658085 7.288915 6.184712 5.986745 26 C 11.294782 10.882612 8.483280 7.339631 7.202434 27 C 12.588224 12.072723 9.678465 8.584247 8.376424 28 C 12.910125 12.179154 9.842125 8.843019 8.525798 29 C 11.985291 11.105002 8.839459 7.917174 7.532838 30 C 10.620929 9.802409 7.515894 6.549924 6.205109 31 C 14.307710 13.514889 11.197310 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560447 6.962909 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216929 11.001120 8.601434 7.405140 7.374358 39 H 13.435903 13.013456 10.601819 9.482848 9.313184 40 H 12.418663 11.381293 9.209838 8.389562 7.931416 41 H 9.949249 8.987082 6.786393 5.912697 5.499331 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686530 4.607344 3.886697 23 C 4.790084 5.656432 6.386697 6.666196 6.162330 24 C 4.884363 5.635032 6.061661 6.220488 5.790629 25 C 6.137220 6.716036 6.954548 7.133715 6.849807 26 C 7.198892 7.755546 8.104107 8.401494 8.147735 27 C 8.404934 8.860959 9.076061 9.369886 9.205007 28 C 8.695296 9.062514 9.054518 9.247621 9.157036 29 C 7.845660 8.196701 8.046583 8.117285 8.028823 30 C 6.539366 6.989594 6.936500 6.983313 6.796677 31 C 10.057140 10.353658 10.262100 10.457768 10.434411 32 H 5.712754 6.406062 7.117415 6.712061 5.849990 33 H 5.494579 6.094566 5.990103 4.894994 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173251 38 H 7.241275 7.862696 8.394036 8.766180 8.459476 39 H 9.260110 9.711681 9.997725 10.355035 10.196844 40 H 8.343255 8.613518 8.285565 8.266330 8.245371 41 H 5.996325 6.431468 6.234516 6.137909 5.939552 42 H 4.294287 5.224990 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014044 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102829 4.351224 4.743596 6.085923 35 H 4.877096 5.313052 6.774167 6.362229 7.073209 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447614 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028471 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072757 12.192598 12.176362 11.025970 9.778861 34 H 7.005856 8.283814 8.744249 8.033596 6.708511 35 H 8.162885 9.021140 8.927835 7.947485 6.962980 36 H 6.255243 7.311946 7.287597 6.188085 4.900798 37 H 2.916135 4.251984 5.292861 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728026 9.736733 8.631450 7.368798 43 H 8.446351 9.647103 9.872861 8.940228 7.632276 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136865 5.622684 6.053740 0.000000 35 H 10.050442 8.158386 6.985639 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121000 37 H 6.633198 9.729433 9.759407 5.055986 7.586252 38 H 4.580810 11.775664 11.291995 6.888595 8.508614 39 H 2.671459 14.060661 13.174302 9.059536 9.920935 40 H 2.672927 13.270475 11.201643 8.650028 8.128292 41 H 4.597318 10.792740 8.889357 6.311400 6.307639 42 H 11.037763 5.196472 2.577770 4.780638 6.213936 43 H 11.225322 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249336 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497805 6.335630 4.948827 4.293529 0.000000 41 H 4.081676 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872155 10.704127 8.879267 43 H 3.184677 6.905692 8.509013 10.529481 9.356934 41 42 43 41 H 0.000000 42 H 6.531926 0.000000 43 H 6.980896 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429337174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3265 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3325 1220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000655 0.000000093 -0.000000224 2 9 0.000000315 0.000001174 -0.000000158 3 9 0.000000909 -0.000000191 0.000000212 4 8 -0.000000416 -0.000000093 -0.000000077 5 1 -0.000000429 -0.000000130 -0.000000118 6 7 0.000000294 -0.000000456 0.000000141 7 7 -0.000000208 -0.000000311 0.000000019 8 7 0.000000081 -0.000000539 0.000000148 9 7 -0.000000118 -0.000000114 -0.000000043 10 7 -0.000000017 0.000000058 -0.000000034 11 6 -0.000000071 -0.000000299 0.000000053 12 6 0.000000387 -0.000000573 0.000000236 13 6 0.000000037 -0.000000609 0.000000140 14 6 -0.000000038 -0.000000218 0.000000069 15 6 0.000000247 -0.000000050 0.000000083 16 6 0.000000057 0.000000532 -0.000000107 17 6 0.000000433 0.000000909 -0.000000065 18 6 0.000000736 0.000000641 0.000000085 19 6 0.000000705 0.000000512 0.000000134 20 6 0.000000663 -0.000000003 0.000000240 21 6 0.000000061 -0.000000213 0.000000020 22 6 -0.000000226 -0.000000013 0.000000011 23 6 -0.000000708 0.000000148 -0.000000219 24 6 -0.000000343 0.000000110 -0.000000146 25 6 -0.000000308 0.000000058 -0.000000087 26 6 -0.000000558 0.000000161 -0.000000189 27 6 -0.000000493 0.000000148 -0.000000163 28 6 -0.000000151 0.000000060 -0.000000073 29 6 0.000000107 -0.000000036 0.000000019 30 6 0.000000026 -0.000000048 0.000000013 31 6 -0.000000084 0.000000078 0.000000006 32 1 -0.000000225 -0.000000168 -0.000000026 33 1 0.000000647 -0.000000691 0.000000325 34 1 -0.000000169 0.000000559 -0.000000155 35 1 0.000001009 0.000000917 0.000000023 36 1 0.000000253 -0.000000382 0.000000151 37 1 -0.000000963 0.000000267 -0.000000316 38 1 -0.000000841 0.000000246 -0.000000280 39 1 -0.000000708 0.000000253 -0.000000240 40 1 0.000000376 -0.000000133 0.000000133 41 1 0.000000238 -0.000000141 0.000000097 42 1 0.000000326 -0.000000698 0.000000240 43 1 -0.000000179 -0.000000815 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000037 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 79 DE= 3.18D-12 DEPred=-1.12D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 8.67D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00067 0.00234 0.00299 0.00791 0.01100 Eigenvalues --- 0.01351 0.01483 0.01572 0.01675 0.01812 Eigenvalues --- 0.01896 0.01921 0.02021 0.02098 0.02102 Eigenvalues --- 0.02122 0.02170 0.02181 0.02208 0.02214 Eigenvalues --- 0.02231 0.02237 0.02248 0.02264 0.02398 Eigenvalues --- 0.02456 0.02536 0.02550 0.02562 0.02622 Eigenvalues --- 0.02870 0.03731 0.04331 0.05244 0.05685 Eigenvalues --- 0.05883 0.05910 0.06547 0.06662 0.07491 Eigenvalues --- 0.08250 0.08479 0.09295 0.10470 0.12250 Eigenvalues --- 0.13165 0.13944 0.15809 0.15867 0.15997 Eigenvalues --- 0.16000 0.16004 0.16020 0.16033 0.16056 Eigenvalues --- 0.16536 0.17786 0.19370 0.19469 0.21114 Eigenvalues --- 0.22000 0.22570 0.22652 0.22930 0.23864 Eigenvalues --- 0.23915 0.24186 0.24344 0.24472 0.24997 Eigenvalues --- 0.25019 0.25596 0.25910 0.26985 0.28140 Eigenvalues --- 0.29284 0.30137 0.30826 0.31884 0.32832 Eigenvalues --- 0.33232 0.34272 0.34413 0.34983 0.35053 Eigenvalues --- 0.35279 0.35334 0.35365 0.35438 0.35453 Eigenvalues --- 0.35476 0.35641 0.35648 0.35780 0.35882 Eigenvalues --- 0.35979 0.36220 0.36726 0.40604 0.42353 Eigenvalues --- 0.42508 0.42747 0.44665 0.46064 0.46351 Eigenvalues --- 0.46898 0.47915 0.48779 0.49052 0.49515 Eigenvalues --- 0.51281 0.51533 0.52248 0.52930 0.53565 Eigenvalues --- 0.54524 0.56584 0.57195 0.59112 0.60790 Eigenvalues --- 0.64872 0.67943 1.32083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.28314773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28884 0.71116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 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0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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 0.000002 0.000004 YES Predicted change in Energy=-2.079736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674419 5.298329 7.287582 2 9 0 -1.138051 7.910609 3.752481 3 9 0 3.818706 9.714055 3.890308 4 8 0 3.131781 5.688418 4.876420 5 1 0 3.392921 5.428574 3.966924 6 7 0 5.362001 7.361400 0.982701 7 7 0 4.546636 5.968694 2.548565 8 7 0 5.013003 7.103276 3.124364 9 7 0 2.002968 7.549955 8.467925 10 7 0 -0.396957 9.351708 15.462528 11 6 0 4.776038 6.175417 1.265678 12 6 0 5.488617 7.918863 2.171545 13 6 0 4.923095 7.276419 4.564228 14 6 0 3.513663 7.003134 5.051567 15 6 0 2.371915 8.053207 4.904686 16 6 0 1.031613 7.535126 4.535062 17 6 0 0.075984 8.370254 4.094188 18 6 0 0.272295 9.802978 4.216038 19 6 0 1.549449 10.217257 4.189919 20 6 0 2.586986 9.407348 4.364597 21 6 0 3.010217 7.632036 6.282844 22 6 0 2.259044 6.940575 7.350212 23 6 0 1.041820 5.497511 8.870143 24 6 0 1.310590 6.747812 9.347474 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276749 6.508452 11.620270 27 6 0 -0.068606 7.033694 12.852574 28 6 0 0.244917 8.362050 13.155123 29 6 0 0.905522 9.152217 12.211223 30 6 0 1.246178 8.617264 10.980698 31 6 0 -0.110380 8.910295 14.432072 32 1 0 4.511015 5.444720 0.515173 33 1 0 5.902970 8.892650 2.386247 34 1 0 0.828067 6.477942 4.636206 35 1 0 -0.575437 10.420241 4.506592 36 1 0 3.610392 8.438034 6.691619 37 1 0 0.516739 4.688292 9.354599 38 1 0 0.028969 5.475477 11.404461 39 1 0 -0.579878 6.420404 13.585484 40 1 0 1.148306 10.182097 12.446432 41 1 0 1.757842 9.222428 10.243080 42 1 0 5.251703 8.282814 4.804686 43 1 0 5.584094 6.553587 5.049813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218327 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307263 0.981273 0.000000 6 N 7.589865 7.086888 4.046099 4.788925 4.064318 7 N 5.581873 6.126673 4.044488 2.738481 1.906445 8 N 5.633504 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677278 5.379109 4.199815 5.166356 10 N 9.356827 11.821641 12.321501 11.744674 12.724114 11 C 6.830275 6.646166 4.508561 3.997275 3.125303 12 C 6.898488 6.812647 2.994238 4.224442 3.717105 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696995 2.424991 2.484034 2.968257 16 C 3.604557 2.336849 3.596016 2.817368 3.214983 17 C 4.710572 1.342356 3.981876 4.140294 4.435284 18 C 5.629583 2.405208 3.562448 5.053946 5.379198 19 C 5.814378 3.568562 2.343610 4.846178 5.136108 20 C 5.124516 4.060889 1.355048 3.793311 4.079009 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042310 4.700603 2.906753 3.875366 23 C 1.715912 6.063443 7.091481 4.511563 5.438197 24 C 2.544903 6.217065 6.698501 4.942608 5.918345 25 C 3.991265 7.245474 7.752227 6.396092 7.374556 26 C 4.710633 8.116022 9.087006 7.369069 8.333689 27 C 6.084305 9.204585 10.130042 8.698923 9.670230 28 C 6.771846 9.514520 10.021811 9.166199 10.145847 29 C 6.299674 8.790228 8.834022 8.411508 9.381958 30 C 4.983756 7.644020 7.621974 7.028217 7.998079 31 C 8.202167 10.775395 11.278854 10.592572 11.572157 32 H 7.343925 6.962235 5.486169 4.580628 3.628358 33 H 7.404247 7.239266 2.698344 4.914016 4.560560 34 H 3.022845 2.588267 4.469084 2.447070 2.850892 35 H 6.247379 2.680200 4.492994 6.022490 6.399675 36 H 3.736430 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671235 8.125254 5.281361 6.152030 38 H 4.437069 8.114468 9.422853 7.231051 8.163047 39 H 6.782660 9.960935 11.144152 9.495263 10.453878 40 H 7.123322 9.272102 8.975375 9.023990 9.976790 41 H 4.913297 7.227375 6.696759 6.570995 7.513784 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676413 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617465 10.991851 16 C 5.603723 4.330735 4.245943 4.051069 11.169167 17 C 6.216197 5.305014 5.188444 4.849302 11.420424 18 C 6.505449 5.979314 5.563673 5.113696 11.275419 19 C 5.742623 5.452290 4.777917 5.061770 11.472113 20 C 4.829475 4.354600 3.568261 4.541837 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040872 9.745068 3.741904 4.827104 27 C 13.057288 11.340515 10.975685 4.876791 3.506118 28 C 13.242119 11.693246 11.177446 5.071496 2.591436 29 C 12.212573 10.805531 10.180402 4.217098 3.508166 30 C 10.884720 9.434448 8.843253 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889410 4.294803 4.493373 4.148695 11.268028 35 H 7.551654 7.062986 6.644055 5.529816 11.009367 36 H 6.067868 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012589 8.053841 3.344276 7.738804 38 H 11.857951 9.953867 9.800527 4.101631 5.628009 39 H 13.965011 12.177798 11.881990 5.842636 3.485584 40 H 12.535098 11.281364 10.550639 4.846353 3.489158 41 H 10.109798 8.807368 8.109440 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770317 2.082225 5.049822 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558146 0.000000 16 C 5.153484 5.059482 3.900182 2.590438 1.483725 17 C 5.908323 5.761676 4.991182 3.821418 2.455346 18 C 6.492112 5.910994 5.304213 4.363909 2.818570 19 C 5.941257 4.987333 4.491116 3.864087 2.422902 20 C 4.984037 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385776 6.017397 4.834619 4.750667 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294782 10.882612 8.483280 7.339631 7.202434 27 C 12.588224 12.072723 9.678465 8.584247 8.376424 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985291 11.105002 8.839460 7.917174 7.532836 30 C 10.620929 9.802409 7.515895 6.549924 6.205108 31 C 14.307710 13.514889 11.197311 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199851 5.465486 4.172769 2.767811 2.221938 35 H 7.560445 6.962908 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004429 5.732026 5.879290 38 H 11.216929 11.001120 8.601434 7.405140 7.374359 39 H 13.435903 13.013456 10.601818 9.482848 9.313184 40 H 12.418662 11.381293 9.209839 8.389562 7.931414 41 H 9.949248 8.987083 6.786395 5.912698 5.499329 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647740 22 C 3.128122 4.172700 4.686530 4.607344 3.886696 23 C 4.790084 5.656433 6.386698 6.666197 6.162330 24 C 4.884363 5.635032 6.061661 6.220489 5.790629 25 C 6.137220 6.716036 6.954548 7.133715 6.849806 26 C 7.198893 7.755548 8.104109 8.401495 8.147735 27 C 8.404934 8.860961 9.076062 9.369886 9.205007 28 C 8.695295 9.062514 9.054517 9.247620 9.157035 29 C 7.845657 8.196698 8.046581 8.117283 8.028821 30 C 6.539364 6.989591 6.936497 6.983311 6.796675 31 C 10.057139 10.353657 10.262099 10.457766 10.434409 32 H 5.712753 6.406060 7.117413 6.712060 5.849989 33 H 5.494579 6.094565 5.990102 4.894993 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621165 6.436073 7.254280 7.636089 7.173251 38 H 7.241277 7.862699 8.394039 8.766182 8.459477 39 H 9.260111 9.711683 9.997727 10.355036 10.196844 40 H 8.343252 8.613514 8.285560 8.266327 8.245368 41 H 5.996322 6.431464 6.234511 6.137905 5.939549 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350286 9.046747 9.484214 10.919358 33 H 5.014044 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102829 4.351224 4.743596 6.085923 35 H 4.877096 5.313053 6.774169 6.362230 7.073209 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.346000 43 H 3.050944 4.061718 6.028471 6.063864 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072757 12.192597 12.176362 11.025970 9.778861 34 H 7.005857 8.283814 8.744248 8.033594 6.708509 35 H 8.162887 9.021141 8.927834 7.947482 6.962978 36 H 6.255242 7.311946 7.287597 6.188086 4.900798 37 H 2.916135 4.251984 5.292861 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728026 9.736734 8.631451 7.368799 43 H 8.446351 9.647103 9.872862 8.940230 7.632278 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136864 5.622683 6.053740 0.000000 35 H 10.050441 8.158384 6.985638 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121001 37 H 6.633198 9.729433 9.759407 5.055986 7.586254 38 H 4.580810 11.775665 11.291994 6.888597 8.508619 39 H 2.671459 14.060661 13.174302 9.059536 9.920938 40 H 2.672927 13.270475 11.201643 8.650026 8.128288 41 H 4.597318 10.792740 8.889357 6.311396 6.307634 42 H 11.037763 5.196472 2.577770 4.780638 6.213937 43 H 11.225323 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249337 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497806 6.335629 4.948827 4.293529 0.000000 41 H 4.081677 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872154 10.704126 8.879269 43 H 3.184678 6.905692 8.509012 10.529481 9.356937 41 42 43 41 H 0.000000 42 H 6.531927 0.000000 43 H 6.980899 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429570667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1767 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2517 1756. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 1 cycles NFock= 1 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 -0.000000689 0.000000159 -0.000000191 2 9 0.000000181 0.000001139 -0.000000198 3 9 0.000000440 -0.000000338 0.000000314 4 8 -0.000000383 -0.000000184 -0.000000108 5 1 -0.000000442 -0.000000101 -0.000000031 6 7 0.000000327 -0.000000460 0.000000249 7 7 -0.000000177 -0.000000373 0.000000023 8 7 0.000000058 -0.000000438 0.000000092 9 7 -0.000000043 0.000000009 0.000000075 10 7 0.000000020 0.000000068 0.000000095 11 6 0.000000024 -0.000000327 0.000000043 12 6 0.000000309 -0.000000536 0.000000181 13 6 0.000000073 -0.000000526 0.000000156 14 6 -0.000000124 -0.000000271 -0.000000035 15 6 0.000000280 0.000000402 -0.000000000 16 6 0.000000284 0.000000431 0.000000002 17 6 0.000000272 0.000000525 -0.000000026 18 6 0.000000896 0.000000988 -0.000000040 19 6 0.000001383 0.000000041 0.000000224 20 6 0.000000656 0.000000294 0.000000015 21 6 0.000000028 -0.000000107 0.000000096 22 6 -0.000000195 -0.000000173 -0.000000177 23 6 -0.000000705 0.000000198 -0.000000254 24 6 -0.000000470 -0.000000077 -0.000000046 25 6 -0.000000319 0.000000054 -0.000000115 26 6 -0.000000719 0.000000220 -0.000000218 27 6 -0.000000581 0.000000314 -0.000000190 28 6 -0.000000167 0.000000074 0.000000019 29 6 0.000000186 -0.000000146 0.000000196 30 6 0.000000142 -0.000000066 0.000000098 31 6 -0.000000036 -0.000000031 -0.000000318 32 1 -0.000000200 -0.000000182 -0.000000014 33 1 0.000000603 -0.000000734 0.000000315 34 1 -0.000000189 0.000000529 -0.000000180 35 1 0.000000764 0.000001040 0.000000132 36 1 0.000000239 -0.000000404 0.000000157 37 1 -0.000000950 0.000000297 -0.000000330 38 1 -0.000000924 0.000000277 -0.000000324 39 1 -0.000000765 0.000000282 -0.000000304 40 1 0.000000464 -0.000000177 0.000000149 41 1 0.000000324 -0.000000145 0.000000109 42 1 0.000000298 -0.000000728 0.000000224 43 1 -0.000000172 -0.000000818 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001383 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000133 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 80 DE= -6.82D-12 DEPred=-2.08D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 6.80D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00319 0.00755 0.00816 0.01146 Eigenvalues --- 0.01378 0.01496 0.01648 0.01727 0.01830 Eigenvalues --- 0.01912 0.01925 0.02020 0.02098 0.02111 Eigenvalues --- 0.02127 0.02170 0.02180 0.02206 0.02215 Eigenvalues --- 0.02232 0.02235 0.02248 0.02316 0.02397 Eigenvalues --- 0.02515 0.02553 0.02557 0.02613 0.02672 Eigenvalues --- 0.02885 0.04040 0.04734 0.05635 0.05783 Eigenvalues --- 0.05900 0.06207 0.06659 0.07121 0.07631 Eigenvalues --- 0.08320 0.08738 0.09332 0.10684 0.12454 Eigenvalues --- 0.13273 0.15731 0.15758 0.15993 0.16000 Eigenvalues --- 0.16002 0.16010 0.16028 0.16054 0.16276 Eigenvalues --- 0.16662 0.17820 0.19418 0.19818 0.21140 Eigenvalues --- 0.22016 0.22593 0.22861 0.23099 0.23912 Eigenvalues --- 0.24031 0.24312 0.24371 0.24601 0.24998 Eigenvalues --- 0.25236 0.25909 0.27007 0.27624 0.28277 Eigenvalues --- 0.29607 0.30200 0.31448 0.32104 0.33223 Eigenvalues --- 0.33438 0.34282 0.34443 0.34994 0.35088 Eigenvalues --- 0.35333 0.35366 0.35441 0.35452 0.35476 Eigenvalues --- 0.35586 0.35647 0.35771 0.35871 0.35973 Eigenvalues --- 0.36208 0.36439 0.37653 0.40872 0.42383 Eigenvalues --- 0.42747 0.44176 0.44631 0.46069 0.46352 Eigenvalues --- 0.47028 0.48184 0.49012 0.49255 0.49850 Eigenvalues --- 0.51311 0.51760 0.52629 0.53390 0.54494 Eigenvalues --- 0.56675 0.56736 0.58490 0.59535 0.64473 Eigenvalues --- 0.65578 0.68762 1.32284 Eigenvalue 1 is 5.19D-08 Eigenvector: D87 D88 D85 D86 D52 1 0.47984 0.47953 0.45385 0.45354 -0.08249 D80 D79 D54 D48 D78 1 -0.08119 -0.08083 0.07718 -0.07715 -0.07687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.89223067D-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: 0.21017 0.78983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 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-0.00000 -0.00000 0.00473 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.821457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674415 5.298332 7.287580 2 9 0 -1.138054 7.910607 3.752478 3 9 0 3.818702 9.714055 3.890301 4 8 0 3.131781 5.688419 4.876421 5 1 0 3.392921 5.428575 3.966925 6 7 0 5.362009 7.361396 0.982704 7 7 0 4.546640 5.968693 2.548568 8 7 0 5.013005 7.103276 3.124366 9 7 0 2.002965 7.549958 8.467923 10 7 0 -0.396947 9.351702 15.462534 11 6 0 4.776045 6.175414 1.265681 12 6 0 5.488622 7.918861 2.171547 13 6 0 4.923094 7.276422 4.564229 14 6 0 3.513661 7.003136 5.051567 15 6 0 2.371913 8.053208 4.904683 16 6 0 1.031610 7.535126 4.535059 17 6 0 0.075981 8.370253 4.094185 18 6 0 0.272292 9.802978 4.216034 19 6 0 1.549445 10.217257 4.189915 20 6 0 2.586983 9.407348 4.364593 21 6 0 3.010213 7.632039 6.282842 22 6 0 2.259040 6.940578 7.350210 23 6 0 1.041817 5.497513 8.870141 24 6 0 1.310587 6.747814 9.347473 25 6 0 0.937083 7.290386 10.666671 26 6 0 0.276747 6.508453 11.620269 27 6 0 -0.068606 7.033694 12.852574 28 6 0 0.244921 8.362048 13.155126 29 6 0 0.905527 9.152215 12.211227 30 6 0 1.246181 8.617263 10.980700 31 6 0 -0.110373 8.910291 14.432076 32 1 0 4.511024 5.444715 0.515177 33 1 0 5.902974 8.892648 2.386248 34 1 0 0.828066 6.477941 4.636204 35 1 0 -0.575440 10.420240 4.506588 36 1 0 3.610387 8.438038 6.691618 37 1 0 0.516736 4.688294 9.354597 38 1 0 0.028964 5.475479 11.404458 39 1 0 -0.579878 6.420403 13.585484 40 1 0 1.148314 10.182094 12.446437 41 1 0 1.757845 9.222428 10.243083 42 1 0 5.251700 8.282818 4.804687 43 1 0 5.584093 6.553591 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170707 4.307262 0.981273 0.000000 6 N 7.589865 7.086896 4.046099 4.788925 4.064318 7 N 5.581872 6.126677 4.044487 2.738481 1.906444 8 N 5.633503 6.235529 2.971394 2.934369 2.477741 9 N 2.563391 5.677279 5.379112 4.199814 5.166356 10 N 9.356827 11.821650 12.321508 11.744673 12.724113 11 C 6.830274 6.646173 4.508560 3.997275 3.125303 12 C 6.898489 6.812653 2.994239 4.224443 3.717105 13 C 4.677969 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968257 16 C 3.604555 2.336849 3.596015 2.817369 3.214984 17 C 4.710570 1.342356 3.981875 4.140294 4.435286 18 C 5.629581 2.405208 3.562448 5.053947 5.379199 19 C 5.814376 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700605 2.906752 3.875365 23 C 1.715912 6.063443 7.091482 4.511562 5.438196 24 C 2.544903 6.217065 6.698504 4.942607 5.918345 25 C 3.991264 7.245477 7.752231 6.396091 7.374556 26 C 4.710633 8.116024 9.087009 7.369067 8.333688 27 C 6.084304 9.204589 10.130046 8.698922 9.670229 28 C 6.771846 9.514526 10.021817 9.166199 10.145847 29 C 6.299675 8.790236 8.834028 8.411507 9.381958 30 C 4.983756 7.644026 7.621980 7.028217 7.998079 31 C 8.202167 10.775403 11.278860 10.592571 11.572156 32 H 7.343924 6.962242 5.486168 4.580628 3.628358 33 H 7.404247 7.239272 2.698346 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247376 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671235 8.125256 5.281360 6.152029 38 H 4.437068 8.114467 9.422855 7.231050 8.163045 39 H 6.782660 9.960938 11.144157 9.495261 10.453877 40 H 7.123322 9.272112 8.975383 9.023990 9.976789 41 H 4.913297 7.227383 6.696766 6.570995 7.513784 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676413 6.979386 3.801264 2.606228 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633961 6.149266 0.000000 10 N 15.709626 14.235670 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206265 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483345 2.898640 2.443801 3.775277 11.366480 15 C 4.980080 3.824384 3.323743 3.617467 10.991855 16 C 5.603727 4.330737 4.245945 4.051071 11.169173 17 C 6.216204 5.305017 5.188447 4.849303 11.420432 18 C 6.505456 5.979317 5.563676 5.113697 11.275428 19 C 5.742628 5.452291 4.777919 5.061771 11.472121 20 C 4.829478 4.354601 3.568262 4.541839 11.492225 21 C 5.804796 4.367165 3.777134 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870039 23 C 9.184214 7.243485 7.166780 2.301763 7.770743 24 C 9.314498 7.569952 7.249918 1.377109 6.862206 25 C 10.647264 8.982169 8.575226 2.457228 5.387853 26 C 11.821387 10.040870 9.745067 3.741904 4.827104 27 C 13.057289 11.340514 10.975684 4.876791 3.506118 28 C 13.242120 11.693245 11.177445 5.071496 2.591436 29 C 12.212575 10.805530 10.180401 4.217098 3.508166 30 C 10.884722 9.434447 8.843252 2.833004 4.829710 31 C 14.602454 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522017 34 H 5.889414 4.294805 4.493374 4.148697 11.268034 35 H 7.551661 7.062989 6.644058 5.529817 11.009377 36 H 6.067869 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012588 8.053840 3.344276 7.738804 38 H 11.857952 9.953865 9.800526 4.101631 5.628009 39 H 13.965012 12.177797 11.881988 5.842636 3.485584 40 H 12.535100 11.281364 10.550638 4.846353 3.489158 41 H 10.109800 8.807368 8.109439 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109477 43 H 4.152503 2.770318 2.082225 5.049819 12.329920 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610199 1.516141 0.000000 15 C 4.748505 4.147524 2.688463 1.558145 0.000000 16 C 5.153488 5.059485 3.900182 2.590438 1.483726 17 C 5.908329 5.761681 4.991183 3.821418 2.455346 18 C 6.492118 5.911000 5.304214 4.363910 2.818570 19 C 5.941261 4.987338 4.491116 3.864086 2.422902 20 C 4.984039 3.929956 3.168299 2.666628 1.473652 21 C 5.514692 4.809109 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869323 2.619494 2.689105 23 C 8.498930 8.396914 6.063803 4.791495 4.901590 24 C 8.812060 8.385776 6.017396 4.834619 4.750668 25 C 10.215644 9.658085 7.288914 6.184712 5.986746 26 C 11.294781 10.882612 8.483279 7.339631 7.202436 27 C 12.588223 12.072723 9.678463 8.584247 8.376426 28 C 12.910126 12.179155 9.842123 8.843019 8.525801 29 C 11.985292 11.105003 8.839458 7.917174 7.532840 30 C 10.620930 9.802410 7.515893 6.549924 6.205112 31 C 14.307711 13.514890 11.197308 10.235469 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047591 4.417643 34 H 5.199854 5.465489 4.172770 2.767811 2.221938 35 H 7.560451 6.962913 6.334098 5.356711 3.801080 36 H 5.993248 4.922231 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004428 5.732026 5.879290 38 H 11.216928 11.001120 8.601432 7.405139 7.374359 39 H 13.435902 13.013456 10.601816 9.482847 9.313186 40 H 12.418664 11.381294 9.209837 8.389562 7.931418 41 H 9.949250 8.987084 6.786392 5.912698 5.499333 42 H 4.146319 2.668711 1.085649 2.172398 2.890656 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686529 4.607343 3.886697 23 C 4.790084 5.656433 6.386698 6.666197 6.162331 24 C 4.884365 5.635033 6.061662 6.220490 5.790631 25 C 6.137222 6.716039 6.954551 7.133718 6.849809 26 C 7.198894 7.755550 8.104111 8.401497 8.147738 27 C 8.404937 8.860964 9.076066 9.369890 9.205011 28 C 8.695300 9.062519 9.054523 9.247626 9.157040 29 C 7.845663 8.196705 8.046589 8.117290 8.028827 30 C 6.539369 6.989597 6.936504 6.983317 6.796680 31 C 10.057145 10.353664 10.262107 10.457774 10.434415 32 H 5.712756 6.406066 7.117419 6.712064 5.849991 33 H 5.494583 6.094570 5.990108 4.894999 3.895454 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621165 6.436072 7.254280 7.636089 7.173252 38 H 7.241277 7.862698 8.394039 8.766183 8.459478 39 H 9.260114 9.711685 9.997730 10.355040 10.196847 40 H 8.343259 8.613523 8.285570 8.266336 8.245375 41 H 5.996328 6.431471 6.234519 6.137912 5.939555 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014045 6.459857 8.786277 8.610980 9.787375 34 H 2.967343 3.102829 4.351225 4.743598 6.085925 35 H 4.877095 5.313051 6.774168 6.362231 7.073212 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729307 2.737258 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925269 6.141064 5.894619 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050943 4.061716 6.028469 6.063861 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072758 12.192598 12.176363 11.025972 9.778863 34 H 7.005859 8.283817 8.744252 8.033599 6.708513 35 H 8.162889 9.021145 8.927841 7.947491 6.962985 36 H 6.255242 7.311946 7.287597 6.188085 4.900797 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622685 9.728024 9.736732 8.631449 7.368798 43 H 8.446348 9.647098 9.872856 8.940224 7.632273 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136869 5.622686 6.053743 0.000000 35 H 10.050450 8.158390 6.985644 4.186687 0.000000 36 H 8.601265 6.922395 4.898861 3.975930 5.120999 37 H 6.633198 9.729432 9.759407 5.055987 7.586254 38 H 4.580810 11.775664 11.291995 6.888597 8.508618 39 H 2.671459 14.060661 13.174303 9.059539 9.920941 40 H 2.672927 13.270476 11.201645 8.650032 8.128299 41 H 4.597318 10.792742 8.889359 6.311402 6.307642 42 H 11.037761 5.196472 2.577769 4.780638 6.213936 43 H 11.225317 4.789995 3.559140 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249336 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497805 6.335629 4.948827 4.293529 0.000000 41 H 4.081677 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872153 10.704125 8.879266 43 H 3.184676 6.905690 8.509009 10.529477 9.356930 41 42 43 41 H 0.000000 42 H 6.531925 0.000000 43 H 6.980893 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427801947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1767 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3372. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 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 -0.000000664 0.000000150 -0.000000127 2 9 0.000000130 0.000001151 -0.000000221 3 9 0.000000507 -0.000000308 0.000000419 4 8 -0.000000407 -0.000000153 -0.000000151 5 1 -0.000000453 -0.000000072 -0.000000007 6 7 0.000000130 -0.000000340 0.000000261 7 7 -0.000000113 -0.000000441 -0.000000009 8 7 0.000000190 -0.000000446 0.000000126 9 7 -0.000000055 0.000000057 0.000000027 10 7 -0.000000147 0.000000191 0.000000052 11 6 -0.000000123 -0.000000253 0.000000010 12 6 0.000000414 -0.000000601 0.000000180 13 6 0.000000121 -0.000000597 0.000000155 14 6 -0.000000126 -0.000000264 -0.000000028 15 6 0.000000242 0.000000427 -0.000000065 16 6 0.000000386 0.000000408 0.000000064 17 6 0.000000275 0.000000524 -0.000000051 18 6 0.000000898 0.000000974 -0.000000033 19 6 0.000001487 0.000000114 0.000000250 20 6 0.000000519 0.000000192 -0.000000027 21 6 0.000000043 -0.000000159 0.000000072 22 6 -0.000000128 -0.000000190 -0.000000189 23 6 -0.000000682 0.000000168 -0.000000270 24 6 -0.000000482 -0.000000127 -0.000000020 25 6 -0.000000275 0.000000043 -0.000000089 26 6 -0.000000562 0.000000144 -0.000000097 27 6 -0.000000459 0.000000403 -0.000000106 28 6 -0.000000209 0.000000114 0.000000079 29 6 -0.000000029 -0.000000148 0.000000221 30 6 0.000000027 0.000000002 0.000000079 31 6 0.000000113 -0.000000202 -0.000000493 32 1 -0.000000246 -0.000000155 -0.000000018 33 1 0.000000607 -0.000000742 0.000000327 34 1 -0.000000207 0.000000552 -0.000000181 35 1 0.000000745 0.000001048 0.000000129 36 1 0.000000246 -0.000000417 0.000000158 37 1 -0.000000966 0.000000307 -0.000000328 38 1 -0.000000839 0.000000245 -0.000000292 39 1 -0.000000704 0.000000271 -0.000000309 40 1 0.000000380 -0.000000169 0.000000088 41 1 0.000000279 -0.000000124 0.000000067 42 1 0.000000316 -0.000000739 0.000000232 43 1 -0.000000180 -0.000000837 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000115 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 81 DE= -4.09D-12 DEPred=-9.82D-12 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00000 0.00078 0.00316 0.00801 0.01148 Eigenvalues --- 0.01382 0.01501 0.01614 0.01646 0.01818 Eigenvalues --- 0.01910 0.01917 0.02023 0.02095 0.02114 Eigenvalues --- 0.02126 0.02170 0.02176 0.02196 0.02214 Eigenvalues --- 0.02232 0.02240 0.02257 0.02337 0.02390 Eigenvalues --- 0.02483 0.02548 0.02570 0.02615 0.02693 Eigenvalues --- 0.02923 0.03915 0.04591 0.05268 0.05662 Eigenvalues --- 0.05892 0.06018 0.06423 0.06672 0.07591 Eigenvalues --- 0.08292 0.08590 0.09305 0.10427 0.12107 Eigenvalues --- 0.13168 0.14840 0.15789 0.15863 0.15998 Eigenvalues --- 0.16000 0.16005 0.16021 0.16040 0.16059 Eigenvalues --- 0.16582 0.17795 0.19407 0.19760 0.21132 Eigenvalues --- 0.22006 0.22597 0.22827 0.22930 0.23875 Eigenvalues --- 0.23975 0.24277 0.24325 0.24621 0.25000 Eigenvalues --- 0.25151 0.25760 0.25910 0.27013 0.28191 Eigenvalues --- 0.29368 0.30168 0.30956 0.31907 0.32891 Eigenvalues --- 0.33187 0.34347 0.34445 0.35000 0.35035 Eigenvalues --- 0.35333 0.35365 0.35426 0.35444 0.35456 Eigenvalues --- 0.35480 0.35646 0.35709 0.35768 0.35900 Eigenvalues --- 0.35980 0.36208 0.36739 0.40832 0.42120 Eigenvalues --- 0.42622 0.42747 0.45564 0.46069 0.46364 Eigenvalues --- 0.46949 0.48024 0.48821 0.49008 0.49536 Eigenvalues --- 0.51288 0.51690 0.52579 0.53441 0.54049 Eigenvalues --- 0.54656 0.56549 0.57286 0.59369 0.60727 Eigenvalues --- 0.64859 0.68227 1.31214 Eigenvalue 1 is 1.94D-07 Eigenvector: D25 D24 D23 D88 D87 1 0.31595 0.31477 0.30194 0.26718 0.26664 D86 D85 D22 D21 D20 1 0.24878 0.24823 0.20931 0.20812 0.19529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.26718578D-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: 0.96098 0.03902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00001 0.00001 2.94448 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74243 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00001 0.00179 D92 -3.13699 -0.00000 0.00000 0.00001 0.00001 -3.13698 D93 3.14023 -0.00000 -0.00000 -0.00001 -0.00001 3.14022 D94 -0.00085 -0.00000 -0.00000 -0.00001 -0.00001 -0.00086 D95 -0.00124 -0.00000 -0.00000 -0.00001 -0.00001 -0.00125 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14010 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.807474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674452 5.298309 7.287595 2 9 0 -1.138027 7.910663 3.752510 3 9 0 3.818762 9.714054 3.890369 4 8 0 3.131767 5.688411 4.876407 5 1 0 3.392907 5.428569 3.966909 6 7 0 5.361916 7.361420 0.982676 7 7 0 4.546618 5.968679 2.548544 8 7 0 5.012990 7.103257 3.124345 9 7 0 2.003002 7.549936 8.467937 10 7 0 -0.397062 9.351741 15.462479 11 6 0 4.775977 6.175426 1.265653 12 6 0 5.488562 7.918866 2.171524 13 6 0 4.923107 7.276381 4.564213 14 6 0 3.513676 7.003116 5.051567 15 6 0 2.371941 8.053216 4.904716 16 6 0 1.031631 7.535154 4.535097 17 6 0 0.076015 8.370294 4.094214 18 6 0 0.272347 9.803015 4.216055 19 6 0 1.549507 10.217280 4.189943 20 6 0 2.587030 9.407356 4.364634 21 6 0 3.010254 7.632013 6.282856 22 6 0 2.259081 6.940554 7.350225 23 6 0 1.041849 5.497493 8.870154 24 6 0 1.310619 6.747795 9.347484 25 6 0 0.937097 7.290375 10.666674 26 6 0 0.276824 6.508422 11.620300 27 6 0 -0.068559 7.033675 12.852591 28 6 0 0.244875 8.362060 13.155102 29 6 0 0.905422 9.152245 12.211177 30 6 0 1.246106 8.617281 10.980664 31 6 0 -0.110456 8.910317 14.432035 32 1 0 4.510940 5.444736 0.515145 33 1 0 5.902909 8.892655 2.386229 34 1 0 0.828066 6.477975 4.636252 35 1 0 -0.575380 10.420291 4.506599 36 1 0 3.610449 8.437996 6.691634 37 1 0 0.516757 4.688280 9.354605 38 1 0 0.029116 5.475423 11.404522 39 1 0 -0.579783 6.420369 13.585523 40 1 0 1.148137 10.182148 12.446355 41 1 0 1.757723 9.222461 10.243026 42 1 0 5.251740 8.282764 4.804683 43 1 0 5.584096 6.553526 5.049777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218358 0.000000 3 F 5.969758 5.276455 0.000000 4 O 2.844253 4.942943 4.201194 0.000000 5 H 3.741257 5.170698 4.307271 0.981273 0.000000 6 N 7.589850 7.086812 4.046095 4.788910 4.064303 7 N 5.581876 6.126665 4.044515 2.738485 1.906444 8 N 5.633500 6.235503 2.971402 2.934366 2.477733 9 N 2.563391 5.677273 5.379082 4.199818 5.166360 10 N 9.356827 11.821552 12.321451 11.744681 12.724121 11 C 6.830269 6.646123 4.508579 3.997268 3.125295 12 C 6.898473 6.812581 2.994221 4.224429 3.717090 13 C 4.677963 6.148050 2.759690 2.414127 2.472386 14 C 3.359900 4.914217 2.964902 1.380212 1.915794 15 C 3.708654 3.696995 2.424990 2.484036 2.968269 16 C 3.604573 2.336849 3.596023 2.817361 3.214990 17 C 4.710603 1.342356 3.981883 4.140282 4.435281 18 C 5.629621 2.405207 3.562449 5.053940 5.379195 19 C 5.814408 3.568566 2.343609 4.846177 5.136109 20 C 5.124526 4.060890 1.355048 3.793309 4.079015 21 C 2.870547 4.867087 3.273007 2.402177 3.219502 22 C 1.744328 5.042322 4.700587 2.906754 3.875369 23 C 1.715912 6.063459 7.091466 4.511566 5.438201 24 C 2.544903 6.217063 6.698476 4.942612 5.918350 25 C 3.991265 7.245451 7.752195 6.396097 7.374562 26 C 4.710634 8.116046 9.086982 7.369072 8.333693 27 C 6.084305 9.204583 10.130011 8.698928 9.670235 28 C 6.771846 9.514458 10.021768 9.166206 10.145854 29 C 6.299674 8.790123 8.833970 8.411517 9.381966 30 C 4.983755 7.643926 7.621926 7.028226 7.998087 31 C 8.202166 10.775318 11.278806 10.592579 11.572164 32 H 7.343922 6.962194 5.486194 4.580622 3.628352 33 H 7.404226 7.239185 2.698296 4.913999 4.560543 34 H 3.022847 2.588265 4.469095 2.447064 2.850908 35 H 6.247430 2.680196 4.492994 6.022489 6.399675 36 H 3.736427 5.609327 3.085256 3.329325 4.065476 37 H 2.446411 6.671247 8.125240 5.281364 6.152035 38 H 4.437070 8.114549 9.422839 7.231051 8.163049 39 H 6.782661 9.960961 11.144127 9.495266 10.453882 40 H 7.123321 9.271954 8.975313 9.024000 9.976798 41 H 4.913296 7.227239 6.696701 6.571005 7.513793 42 H 5.279092 6.486497 2.222158 3.351134 3.507642 43 H 4.676399 6.979374 3.801259 2.606223 2.690621 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206520 6.633971 6.149270 0.000000 10 N 15.709611 14.235688 13.658473 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839105 15.440181 12 C 1.319146 2.198325 1.341363 7.206251 14.606271 13 C 3.609320 2.432026 1.453021 4.882715 12.303801 14 C 4.483330 2.898648 2.443800 3.775278 11.366485 15 C 4.980053 3.824404 3.323745 3.617451 10.991811 16 C 5.603682 4.330748 4.245937 4.051050 11.169101 17 C 6.216128 5.305011 5.188424 4.849300 11.420354 18 C 6.505370 5.979308 5.563652 5.113710 11.275362 19 C 5.742558 5.452292 4.777903 5.061779 11.472068 20 C 4.829440 4.354615 3.568259 4.541827 11.492173 21 C 5.804778 4.367171 3.777132 2.407461 9.941465 22 C 7.095802 5.406803 5.046637 1.298538 8.870038 23 C 9.184199 7.243492 7.166781 2.301763 7.770742 24 C 9.314482 7.569961 7.249922 1.377109 6.862205 25 C 10.647248 8.982180 8.575234 2.457228 5.387853 26 C 11.821371 10.040878 9.745068 3.741903 4.827103 27 C 13.057273 11.340524 10.975689 4.876791 3.506117 28 C 13.242105 11.693261 11.177458 5.071496 2.591436 29 C 12.212560 10.805549 10.180421 4.217099 3.508165 30 C 10.884707 9.434465 8.843270 2.833005 4.829710 31 C 14.602438 13.098051 12.545079 6.472079 1.157070 32 H 2.148587 2.100119 3.132200 8.600495 16.210366 33 H 2.146465 3.227306 2.130426 7.348424 14.522007 34 H 5.889388 4.294827 4.493376 4.148660 11.267948 35 H 7.551570 7.062981 6.644036 5.529845 11.009310 36 H 6.067854 4.913160 4.058842 2.554954 9.686217 37 H 10.035460 8.012595 8.053842 3.344276 7.738802 38 H 11.857935 9.953867 9.800518 4.101629 5.628009 39 H 13.964996 12.177804 11.881990 5.842635 3.485583 40 H 12.535086 11.281386 10.550665 4.846354 3.489157 41 H 10.109786 8.807389 8.109464 2.451213 5.648229 42 H 3.933034 3.307923 2.066827 4.950835 12.109512 43 H 4.152513 2.770302 2.082223 5.049840 12.329988 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480553 2.541158 0.000000 14 C 4.075736 3.610183 1.516141 0.000000 15 C 4.748502 4.147495 2.688468 1.558151 0.000000 16 C 5.153471 5.059442 3.900179 2.590435 1.483724 17 C 5.908286 5.761613 4.991176 3.821415 2.455346 18 C 6.492070 5.910924 5.304212 4.363912 2.818571 19 C 5.941227 4.987272 4.491118 3.864092 2.422906 20 C 4.984029 3.929914 3.168302 2.666630 1.473651 21 C 5.514686 4.809090 2.596000 1.471400 1.576112 22 C 6.628892 6.181067 3.869325 2.619494 2.689102 23 C 8.498926 8.396901 6.063805 4.791495 4.901588 24 C 8.812056 8.385763 6.017405 4.834620 4.750655 25 C 10.215641 9.658074 7.288930 6.184715 5.986724 26 C 11.294777 10.882598 8.483282 7.339631 7.202428 27 C 12.588220 12.072711 9.678474 8.584248 8.376409 28 C 12.910122 12.179148 9.842150 8.843023 8.525765 29 C 11.985289 11.105000 8.839498 7.917181 7.532790 30 C 10.620927 9.802406 7.515929 6.549930 6.205064 31 C 14.307707 13.514884 11.197340 10.235474 9.882648 32 H 1.080469 3.133793 4.463156 4.899206 5.536047 33 H 3.147857 1.079836 2.883742 4.047570 4.417598 34 H 5.199853 5.465462 4.172769 2.767807 2.221937 35 H 7.560399 6.962836 6.334102 5.356720 3.801084 36 H 5.993242 4.922214 2.756508 2.181299 2.207949 37 H 9.261950 9.314086 7.004431 5.732026 5.879287 38 H 11.216923 11.001100 8.601420 7.405135 7.374369 39 H 13.435898 13.013442 10.601820 9.482847 9.313177 40 H 12.418662 11.381295 9.209889 8.389571 7.931354 41 H 9.949247 8.987083 6.786442 5.912707 5.499269 42 H 4.146320 2.668714 1.085649 2.172399 2.890665 43 H 3.887880 3.187102 1.093252 2.118673 3.547965 16 17 18 19 20 16 C 0.000000 17 C 1.343517 0.000000 18 C 2.412777 1.451234 0.000000 19 C 2.753384 2.364677 1.342920 0.000000 20 C 2.439972 2.730168 2.352951 1.327761 0.000000 21 C 2.641779 3.734297 4.059687 3.632861 2.647742 22 C 3.128119 4.172714 4.686557 4.607365 3.886697 23 C 4.790082 5.656450 6.386727 6.666219 6.162330 24 C 4.884347 5.635033 6.061678 6.220500 5.790621 25 C 6.137189 6.716019 6.954548 7.133713 6.849788 26 C 7.198890 7.755570 8.104147 8.401521 8.147733 27 C 8.404916 8.860961 9.076080 9.369896 9.204995 28 C 8.695242 9.062465 9.054483 9.247593 9.157000 29 C 7.845579 8.196612 8.046506 8.117224 8.028768 30 C 6.539291 6.989514 6.936433 6.983261 6.796627 31 C 10.057078 10.353596 10.262051 10.457728 10.434368 32 H 5.712745 6.406027 7.117373 6.712034 5.849987 33 H 5.494524 6.094486 5.990012 4.894909 3.895389 34 H 1.081341 2.107192 3.397246 3.834328 3.427681 35 H 3.302621 2.190174 1.088157 2.157922 3.323707 36 H 3.480816 4.386730 4.374322 3.697539 2.720657 37 H 5.621161 6.436086 7.254306 7.636108 7.173250 38 H 7.241307 7.862765 8.394121 8.766239 8.459494 39 H 9.260108 9.711705 9.997766 10.355062 10.196841 40 H 8.343150 8.613392 8.285444 8.266236 8.245297 41 H 5.996221 6.431347 6.234402 6.137820 5.939481 42 H 4.294289 5.224993 5.239466 4.222178 2.925582 43 H 4.685449 5.878154 6.282432 5.517275 4.194779 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889075 2.423687 0.000000 24 C 3.614215 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727538 3.028290 2.508330 1.398862 27 C 7.280008 5.975166 4.410518 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471971 5.509340 4.953611 3.761157 2.419309 30 C 5.113939 4.125241 3.772141 2.483227 1.398126 31 C 8.819411 7.723128 6.626439 5.705139 4.230783 32 H 6.348443 7.350283 9.046743 9.484210 10.919353 33 H 5.014018 6.459833 8.786257 8.610960 9.787357 34 H 2.967331 3.102811 4.351204 4.743561 6.085875 35 H 4.877126 5.313092 6.774215 6.362263 7.073224 36 H 1.084870 2.121856 4.471041 3.898659 4.925930 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853522 2.729311 2.737258 2.159375 39 H 8.227113 6.870857 5.071104 4.652074 3.402575 40 H 6.925272 6.141064 5.894617 4.628626 3.402081 41 H 4.447618 3.718435 4.033936 2.669432 2.141462 42 H 2.762740 4.151785 6.481432 6.206900 7.346013 43 H 3.050947 4.061721 6.028473 6.063880 7.327146 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932462 13.255532 13.655717 12.788376 11.412768 33 H 11.072735 12.192579 12.176350 11.025963 9.778852 34 H 7.005835 8.283778 8.744181 8.033505 6.708424 35 H 8.162948 9.021177 8.927807 7.947405 6.962914 36 H 6.255243 7.311950 7.287611 6.188108 4.900820 37 H 2.916137 4.251985 5.292859 5.313948 4.314287 38 H 1.083977 2.129459 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146312 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728033 9.736759 8.631490 7.368836 43 H 8.446357 9.647122 9.872911 8.940301 7.632343 31 32 33 34 35 31 C 0.000000 32 H 15.068092 0.000000 33 H 13.463369 4.162532 0.000000 34 H 10.136789 5.622692 6.053702 0.000000 35 H 10.050396 8.158339 6.985547 4.186684 0.000000 36 H 8.601281 6.922392 4.898836 3.975919 5.121039 37 H 6.633196 9.729429 9.759389 5.055965 7.586296 38 H 4.580809 11.775662 11.291967 6.888607 8.508730 39 H 2.671459 14.060658 13.174281 9.059515 9.921001 40 H 2.672926 13.270467 11.201642 8.649917 8.128158 41 H 4.597317 10.792733 8.889353 6.311290 6.307517 42 H 11.037793 5.196473 2.577772 4.780640 6.213952 43 H 11.225380 4.789986 3.559165 4.774571 7.292877 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619222 2.249343 0.000000 39 H 8.315923 4.701404 2.453660 0.000000 40 H 6.497835 6.335626 4.948827 4.293529 0.000000 41 H 4.081711 4.784150 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872138 10.704126 8.879322 43 H 3.184683 6.905694 8.508989 10.529487 9.357030 41 42 43 41 H 0.000000 42 H 6.531980 0.000000 43 H 6.980987 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183554 0.0636785 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2442442496 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000014 0.000029 -0.000018 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1267 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2727 91. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000569 0.000000016 -0.000000142 2 9 0.000000393 0.000001213 -0.000000170 3 9 0.000000738 -0.000000397 0.000000219 4 8 -0.000000304 -0.000000572 -0.000000138 5 1 -0.000000661 -0.000000271 -0.000000165 6 7 0.000000361 -0.000000474 0.000000018 7 7 -0.000000205 -0.000000024 -0.000000120 8 7 -0.000000161 -0.000000351 0.000000205 9 7 -0.000000104 -0.000000127 -0.000000090 10 7 0.000000071 0.000000035 0.000000009 11 6 -0.000000206 -0.000000729 0.000000008 12 6 0.000000598 -0.000000625 0.000000543 13 6 0.000000178 -0.000000690 0.000000119 14 6 -0.000000141 0.000000773 0.000000311 15 6 0.000000508 -0.000000674 -0.000000376 16 6 -0.000000337 0.000000732 -0.000000210 17 6 0.000000498 0.000000740 0.000000037 18 6 0.000000823 0.000000850 0.000000136 19 6 0.000000345 0.000000313 0.000000210 20 6 0.000001162 0.000000283 0.000000234 21 6 0.000000211 -0.000000254 0.000000645 22 6 -0.000000534 0.000000170 -0.000000172 23 6 -0.000000800 0.000000242 -0.000000289 24 6 -0.000000349 0.000000101 -0.000000125 25 6 -0.000000403 0.000000081 -0.000000117 26 6 -0.000000556 0.000000153 -0.000000273 27 6 -0.000000564 0.000000037 -0.000000254 28 6 -0.000000123 -0.000000016 -0.000000159 29 6 0.000000216 0.000000048 -0.000000144 30 6 0.000000044 -0.000000047 -0.000000023 31 6 -0.000000225 0.000000203 0.000000272 32 1 -0.000000179 -0.000000179 -0.000000103 33 1 0.000000608 -0.000000659 0.000000318 34 1 -0.000000077 0.000000499 -0.000000255 35 1 0.000001059 0.000000899 0.000000030 36 1 0.000000292 -0.000000390 0.000000105 37 1 -0.000000903 0.000000214 -0.000000278 38 1 -0.000000840 0.000000246 -0.000000270 39 1 -0.000000736 0.000000229 -0.000000215 40 1 0.000000459 -0.000000125 0.000000181 41 1 0.000000304 -0.000000165 0.000000154 42 1 0.000000261 -0.000000582 0.000000258 43 1 -0.000000152 -0.000000724 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001213 RMS 0.000000423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000108 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 82 DE= 5.50D-11 DEPred=-6.81D-11 R=-8.08D-01 Trust test=-8.08D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00000 0.00121 0.00284 0.00743 0.01105 Eigenvalues --- 0.01260 0.01505 0.01618 0.01658 0.01816 Eigenvalues --- 0.01907 0.01919 0.02008 0.02056 0.02102 Eigenvalues --- 0.02121 0.02170 0.02180 0.02203 0.02215 Eigenvalues --- 0.02233 0.02241 0.02253 0.02334 0.02369 Eigenvalues --- 0.02467 0.02544 0.02560 0.02617 0.02649 Eigenvalues --- 0.02907 0.03896 0.04501 0.04997 0.05670 Eigenvalues --- 0.05888 0.05960 0.06346 0.06709 0.07565 Eigenvalues --- 0.08279 0.08525 0.09296 0.10438 0.12338 Eigenvalues --- 0.13167 0.14370 0.15777 0.15854 0.15999 Eigenvalues --- 0.16000 0.16002 0.16021 0.16032 0.16054 Eigenvalues --- 0.16434 0.17680 0.19465 0.19743 0.21129 Eigenvalues --- 0.21999 0.22451 0.22635 0.22943 0.23897 Eigenvalues --- 0.23951 0.24229 0.24362 0.24513 0.24971 Eigenvalues --- 0.25002 0.25527 0.25923 0.27047 0.28207 Eigenvalues --- 0.29222 0.30259 0.30900 0.32073 0.32787 Eigenvalues --- 0.33258 0.34075 0.34394 0.34994 0.35040 Eigenvalues --- 0.35333 0.35364 0.35392 0.35448 0.35459 Eigenvalues --- 0.35478 0.35648 0.35681 0.35773 0.35898 Eigenvalues --- 0.35983 0.36227 0.36479 0.40780 0.42357 Eigenvalues --- 0.42732 0.43175 0.45441 0.46065 0.46369 Eigenvalues --- 0.46927 0.47886 0.48806 0.49138 0.49667 Eigenvalues --- 0.51336 0.51701 0.52545 0.53328 0.53966 Eigenvalues --- 0.54572 0.56567 0.57482 0.59273 0.61177 Eigenvalues --- 0.64805 0.68311 1.31920 Eigenvalue 1 is 5.18D-07 Eigenvector: D87 D88 D85 D86 D23 1 0.43273 0.42219 0.41843 0.40788 0.12938 D24 D25 D7 D6 D5 1 0.12828 0.12259 -0.12081 -0.11549 -0.11055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.88267441D-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: 0.69893 0.30107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94448 -0.00000 -0.00000 -0.00001 -0.00001 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74243 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 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0.00474 D91 0.00179 -0.00000 -0.00000 0.00000 -0.00000 0.00179 D92 -3.13698 0.00000 -0.00000 0.00000 -0.00000 -3.13698 D93 3.14022 0.00000 0.00000 0.00000 0.00001 3.14022 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 -0.00000 0.00000 3.13766 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14010 -0.00000 0.00000 -0.00000 0.00000 3.14010 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.747702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674450 5.298313 7.287595 2 9 0 -1.138040 7.910638 3.752508 3 9 0 3.818735 9.714048 3.890332 4 8 0 3.131777 5.688411 4.876416 5 1 0 3.392899 5.428574 3.966913 6 7 0 5.361970 7.361410 0.982686 7 7 0 4.546601 5.968700 2.548544 8 7 0 5.012991 7.103269 3.124349 9 7 0 2.002984 7.549946 8.467930 10 7 0 -0.397020 9.351730 15.462497 11 6 0 4.775992 6.175433 1.265656 12 6 0 5.488608 7.918859 2.171534 13 6 0 4.923102 7.276398 4.564216 14 6 0 3.513672 7.003123 5.051568 15 6 0 2.371931 8.053208 4.904702 16 6 0 1.031623 7.535138 4.535084 17 6 0 0.076000 8.370274 4.094212 18 6 0 0.272324 9.802996 4.216061 19 6 0 1.549481 10.217265 4.189938 20 6 0 2.587012 9.407349 4.364616 21 6 0 3.010240 7.632022 6.282852 22 6 0 2.259066 6.940563 7.350220 23 6 0 1.041844 5.497498 8.870152 24 6 0 1.310606 6.747803 9.347480 25 6 0 0.937089 7.290381 10.666671 26 6 0 0.276791 6.508435 11.620287 27 6 0 -0.068582 7.033685 12.852583 28 6 0 0.244888 8.362059 13.155108 29 6 0 0.905458 9.152236 12.211193 30 6 0 1.246131 8.617276 10.980675 31 6 0 -0.110429 8.910310 14.432048 32 1 0 4.510950 5.444747 0.515146 33 1 0 5.902976 8.892637 2.386242 34 1 0 0.828069 6.477956 4.636230 35 1 0 -0.575402 10.420266 4.506619 36 1 0 3.610425 8.438013 6.691628 37 1 0 0.516761 4.688281 9.354608 38 1 0 0.029056 5.475446 11.404497 39 1 0 -0.579824 6.420385 13.585506 40 1 0 1.148202 10.182130 12.446384 41 1 0 1.757768 9.222449 10.243046 42 1 0 5.251724 8.282786 4.804682 43 1 0 5.584098 6.553552 5.049786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218350 0.000000 3 F 5.969763 5.276448 0.000000 4 O 2.844251 4.942955 4.201194 0.000000 5 H 3.741252 5.170688 4.307260 0.981273 0.000000 6 N 7.589865 7.086868 4.046095 4.788927 4.064321 7 N 5.581870 6.126646 4.044480 2.738481 1.906446 8 N 5.633501 6.235512 2.971388 2.934370 2.477744 9 N 2.563391 5.677264 5.379098 4.199816 5.166356 10 N 9.356827 11.821578 12.321481 11.744677 12.724115 11 C 6.830275 6.646138 4.508555 3.997277 3.125305 12 C 6.898488 6.812636 2.994235 4.224445 3.717109 13 C 4.677965 6.148054 2.759690 2.414128 2.472397 14 C 3.359901 4.914221 2.964903 1.380213 1.915794 15 C 3.708652 3.696995 2.424991 2.484035 2.968253 16 C 3.604571 2.336849 3.596018 2.817367 3.214973 17 C 4.710592 1.342356 3.981879 4.140291 4.435270 18 C 5.629604 2.405208 3.562449 5.053944 5.379185 19 C 5.814394 3.568563 2.343610 4.846177 5.136097 20 C 5.124524 4.060890 1.355048 3.793310 4.079003 21 C 2.870547 4.867082 3.273018 2.402177 3.219501 22 C 1.744329 5.042311 4.700597 2.906753 3.875365 23 C 1.715912 6.063449 7.091476 4.511563 5.438195 24 C 2.544903 6.217054 6.698492 4.942609 5.918345 25 C 3.991264 7.245449 7.752214 6.396094 7.374557 26 C 4.710633 8.116025 9.086998 7.369069 8.333688 27 C 6.084305 9.204572 10.130031 8.698924 9.670230 28 C 6.771846 9.514471 10.021794 9.166202 10.145849 29 C 6.299674 8.790154 8.834000 8.411512 9.381961 30 C 4.983756 7.643953 7.621953 7.028221 7.998081 31 C 8.202166 10.775338 11.278835 10.592575 11.572159 32 H 7.343925 6.962199 5.486162 4.580630 3.628360 33 H 7.404246 7.239262 2.698344 4.914018 4.560564 34 H 3.022855 2.588267 4.469088 2.447069 2.850884 35 H 6.247404 2.680201 4.492994 6.022489 6.399663 36 H 3.736428 5.609320 3.085274 3.329325 4.065478 37 H 2.446411 6.671242 8.125250 5.281361 6.152029 38 H 4.437069 8.114506 9.422850 7.231049 8.163044 39 H 6.782660 9.960939 11.144144 9.495263 10.453877 40 H 7.123321 9.272004 8.975348 9.023995 9.976792 41 H 4.913296 7.227284 6.696733 6.571000 7.513787 42 H 5.279094 6.486497 2.222162 3.351134 3.507651 43 H 4.676404 6.979380 3.801260 2.606223 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149269 0.000000 10 N 15.709624 14.235676 13.658466 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198324 1.341363 7.206266 14.606281 13 C 3.609320 2.432028 1.453021 4.882714 12.303790 14 C 4.483344 2.898638 2.443800 3.775278 11.366483 15 C 4.980073 3.824375 3.323738 3.617455 10.991828 16 C 5.603714 4.330720 4.245936 4.051054 11.169127 17 C 6.216179 5.304990 5.188431 4.849290 11.420373 18 C 6.505425 5.979288 5.563658 5.113688 11.275371 19 C 5.742600 5.452267 4.777903 5.061765 11.472079 20 C 4.829463 4.354585 3.568252 4.541829 11.492193 21 C 5.804793 4.367162 3.777132 2.407461 9.941464 22 C 7.095817 5.406794 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166782 2.301763 7.770743 24 C 9.314496 7.569954 7.249922 1.377109 6.862206 25 C 10.647262 8.982172 8.575232 2.457228 5.387853 26 C 11.821386 10.040872 9.745069 3.741903 4.827104 27 C 13.057287 11.340517 10.975689 4.876791 3.506118 28 C 13.242118 11.693251 11.177454 5.071496 2.591436 29 C 12.212573 10.805537 10.180414 4.217099 3.508165 30 C 10.884720 9.434453 8.843264 2.833004 4.829710 31 C 14.602452 13.098041 12.545074 6.472080 1.157070 32 H 2.148587 2.100120 3.132201 8.600496 16.210367 33 H 2.146465 3.227306 2.130426 7.348448 14.522024 34 H 5.889409 4.294795 4.493370 4.148676 11.267985 35 H 7.551629 7.062961 6.644041 5.529809 11.009308 36 H 6.067866 4.913153 4.058843 2.554952 9.686209 37 H 10.035475 8.012590 8.053842 3.344276 7.738803 38 H 11.857950 9.953865 9.800523 4.101630 5.628010 39 H 13.965011 12.177799 11.881991 5.842636 3.485585 40 H 12.535098 11.281372 10.550654 4.846354 3.489157 41 H 10.109798 8.807374 8.109454 2.451212 5.648229 42 H 3.933032 3.307923 2.066827 4.950834 12.109500 43 H 4.152503 2.770319 2.082225 5.049839 12.329968 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610199 1.516141 0.000000 15 C 4.748495 4.147521 2.688464 1.558146 0.000000 16 C 5.153470 5.059478 3.900180 2.590437 1.483725 17 C 5.908298 5.761665 4.991179 3.821416 2.455346 18 C 6.492083 5.910980 5.304211 4.363909 2.818570 19 C 5.941230 4.987319 4.491114 3.864086 2.422902 20 C 4.984022 3.929946 3.168298 2.666628 1.473652 21 C 5.514688 4.809108 2.596001 1.471400 1.576113 22 C 6.628896 6.181083 3.869327 2.619495 2.689103 23 C 8.498931 8.396915 6.063806 4.791496 4.901589 24 C 8.812059 8.385778 6.017404 4.834620 4.750660 25 C 10.215643 9.658088 7.288927 6.184714 5.986732 26 C 11.294781 10.882612 8.483284 7.339631 7.202431 27 C 12.588223 12.072725 9.678473 8.584248 8.376415 28 C 12.910125 12.179160 9.842143 8.843022 8.525779 29 C 11.985290 11.105010 8.839485 7.917178 7.532809 30 C 10.620928 9.802416 7.515918 6.549928 6.205082 31 C 14.307709 13.514895 11.197331 10.235472 9.882664 32 H 1.080469 3.133794 4.463158 4.899206 5.536034 33 H 3.147857 1.079836 2.883740 4.047592 4.417642 34 H 5.199845 5.465487 4.172768 2.767810 2.221938 35 H 7.560415 6.962893 6.334096 5.356712 3.801080 36 H 5.993245 4.922229 2.756511 2.181300 2.207950 37 H 9.261955 9.314099 7.004431 5.732027 5.879290 38 H 11.216928 11.001117 8.601428 7.405137 7.374364 39 H 13.435902 13.013456 10.601822 9.482848 9.313180 40 H 12.418662 11.381303 9.209871 8.389567 7.931380 41 H 9.949247 8.987092 6.786425 5.912703 5.499294 42 H 4.146319 2.668712 1.085649 2.172398 2.890661 43 H 3.887885 3.187086 1.093252 2.118674 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730169 2.352953 1.327760 0.000000 21 C 2.641780 3.734290 4.059672 3.632848 2.647741 22 C 3.128119 4.172702 4.686536 4.607349 3.886696 23 C 4.790084 5.656439 6.386708 6.666205 6.162331 24 C 4.884351 5.635024 6.061658 6.220488 5.790624 25 C 6.137199 6.716016 6.954532 7.133705 6.849795 26 C 7.198888 7.755551 8.104117 8.401502 8.147734 27 C 8.404921 8.860950 9.076057 9.369884 9.205000 28 C 8.695262 9.062474 9.054480 9.247596 9.157015 29 C 7.845609 8.196637 8.046520 8.117240 8.028790 30 C 6.539319 6.989535 6.936443 6.983273 6.796647 31 C 10.057102 10.353611 10.262055 10.457736 10.434386 32 H 5.712736 6.406029 7.117378 6.712029 5.849972 33 H 5.494579 6.094561 5.990095 4.894985 3.895448 34 H 1.081341 2.107192 3.397247 3.834324 3.427681 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480817 4.386721 4.374303 3.697523 2.720656 37 H 5.621165 6.436079 7.254290 7.636098 7.173253 38 H 7.241292 7.862729 8.394074 8.766208 8.459487 39 H 9.260107 9.711686 9.997735 10.355044 10.196843 40 H 8.343190 8.613432 8.285476 8.266266 8.245327 41 H 5.996261 6.431385 6.234431 6.137846 5.939509 42 H 4.294289 5.224992 5.239460 4.222171 2.925576 43 H 4.685451 5.878158 6.282430 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028290 2.508330 1.398862 27 C 7.280008 5.975166 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509339 4.953611 3.761157 2.419309 30 C 5.113937 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348443 7.350284 9.046746 9.484212 10.919355 33 H 5.014044 6.459857 8.786277 8.610982 9.787378 34 H 2.967339 3.102821 4.351218 4.743578 6.085897 35 H 4.877103 5.313060 6.774182 6.362228 7.073192 36 H 1.084869 2.121856 4.471041 3.898658 4.925927 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306309 4.853522 2.729309 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894617 4.628627 3.402081 41 H 4.447616 3.718434 4.033937 2.669432 2.141462 42 H 2.762740 4.151786 6.481433 6.206899 7.346010 43 H 3.050949 4.061724 6.028475 6.063879 7.327141 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255534 13.655718 12.788376 11.412769 33 H 11.072757 12.192600 12.176369 11.025981 9.778871 34 H 7.005846 8.283795 8.744211 8.033544 6.708461 35 H 8.162899 9.021137 8.927791 7.947409 6.962913 36 H 6.255243 7.311949 7.287606 6.188099 4.900811 37 H 2.916136 4.251984 5.292859 5.313950 4.314288 38 H 1.083977 2.129459 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728032 9.736751 8.631476 7.368823 43 H 8.446361 9.647121 9.872897 8.940278 7.632323 31 32 33 34 35 31 C 0.000000 32 H 15.068093 0.000000 33 H 13.463387 4.162533 0.000000 34 H 10.136823 5.622675 6.053744 0.000000 35 H 10.050388 8.158347 6.985630 4.186685 0.000000 36 H 8.601275 6.922392 4.898859 3.975926 5.121009 37 H 6.633197 9.729434 9.759409 5.055981 7.586268 38 H 4.580810 11.775665 11.291991 6.888605 8.508662 39 H 2.671459 14.060660 13.174303 9.059526 9.920950 40 H 2.672927 13.270467 11.201657 8.649965 8.128184 41 H 4.597317 10.792733 8.889370 6.311337 6.307539 42 H 11.037783 5.196473 2.577771 4.780640 6.213941 43 H 11.225363 4.789995 3.559139 4.774574 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619226 2.249340 0.000000 39 H 8.315923 4.701402 2.453660 0.000000 40 H 6.497823 6.335627 4.948827 4.293529 0.000000 41 H 4.081697 4.784151 4.286893 4.948529 2.479366 42 H 2.505698 7.486132 8.872146 10.704128 8.879302 43 H 3.184685 6.905695 8.509004 10.529491 9.356998 41 42 43 41 H 0.000000 42 H 6.531960 0.000000 43 H 6.980957 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183549 0.0636784 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2438826787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000019 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2182 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3416 2670. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000799 0.000000195 -0.000000310 2 9 0.000000260 0.000001172 -0.000000144 3 9 0.000000421 -0.000000259 0.000000295 4 8 -0.000000526 0.000000007 -0.000000131 5 1 -0.000000326 -0.000000074 0.000000002 6 7 0.000000259 -0.000000325 -0.000000277 7 7 0.000000094 -0.000000281 0.000000199 8 7 -0.000000005 -0.000000996 -0.000000157 9 7 -0.000000147 -0.000000043 0.000000049 10 7 -0.000000204 0.000000169 0.000000201 11 6 -0.000000086 -0.000000177 0.000000480 12 6 0.000000199 -0.000000517 0.000000510 13 6 0.000000141 -0.000000499 0.000000047 14 6 -0.000000066 -0.000000691 -0.000000011 15 6 0.000000405 0.000000442 -0.000000261 16 6 -0.000000088 0.000000456 -0.000000080 17 6 0.000000436 0.000000877 0.000000017 18 6 0.000000607 0.000000490 -0.000000086 19 6 0.000001102 0.000000638 0.000000341 20 6 0.000000981 -0.000000109 0.000000092 21 6 0.000000099 -0.000000102 0.000000350 22 6 -0.000000099 -0.000000243 -0.000000035 23 6 -0.000000619 0.000000083 -0.000000204 24 6 -0.000000348 0.000000160 -0.000000198 25 6 -0.000000278 0.000000103 -0.000000074 26 6 -0.000000625 0.000000139 -0.000000112 27 6 -0.000000441 0.000000291 -0.000000125 28 6 -0.000000233 0.000000042 -0.000000105 29 6 0.000000021 -0.000000108 0.000000144 30 6 0.000000048 -0.000000009 0.000000069 31 6 0.000000247 -0.000000102 -0.000000371 32 1 -0.000000205 -0.000000149 -0.000000037 33 1 0.000000671 -0.000000641 0.000000270 34 1 -0.000000151 0.000000492 -0.000000145 35 1 0.000000896 0.000000995 -0.000000006 36 1 0.000000220 -0.000000396 0.000000146 37 1 -0.000000953 0.000000262 -0.000000345 38 1 -0.000000839 0.000000249 -0.000000276 39 1 -0.000000680 0.000000252 -0.000000274 40 1 0.000000348 -0.000000148 0.000000095 41 1 0.000000199 -0.000000127 0.000000085 42 1 0.000000309 -0.000000748 0.000000231 43 1 -0.000000245 -0.000000769 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000092 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 83 DE= -6.68D-11 DEPred=-5.75D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00001 0.00063 0.00264 0.00376 0.00854 Eigenvalues --- 0.01182 0.01506 0.01601 0.01673 0.01787 Eigenvalues --- 0.01845 0.01907 0.02008 0.02070 0.02102 Eigenvalues --- 0.02118 0.02170 0.02182 0.02196 0.02214 Eigenvalues --- 0.02232 0.02241 0.02249 0.02313 0.02397 Eigenvalues --- 0.02482 0.02519 0.02556 0.02596 0.02632 Eigenvalues --- 0.02914 0.03696 0.04292 0.04710 0.05685 Eigenvalues --- 0.05785 0.05948 0.06099 0.06698 0.07566 Eigenvalues --- 0.07728 0.08459 0.09301 0.10203 0.11988 Eigenvalues --- 0.12919 0.13226 0.15808 0.15909 0.15997 Eigenvalues --- 0.16000 0.16005 0.16021 0.16041 0.16058 Eigenvalues --- 0.16315 0.17788 0.19345 0.19510 0.21103 Eigenvalues --- 0.21991 0.22426 0.22674 0.22932 0.23700 Eigenvalues --- 0.23929 0.24284 0.24375 0.24562 0.24997 Eigenvalues --- 0.25031 0.25647 0.25869 0.27054 0.27958 Eigenvalues --- 0.29248 0.30179 0.30865 0.31942 0.32165 Eigenvalues --- 0.33238 0.33324 0.34399 0.34984 0.35085 Eigenvalues --- 0.35253 0.35336 0.35366 0.35438 0.35455 Eigenvalues --- 0.35475 0.35625 0.35661 0.35775 0.35891 Eigenvalues --- 0.35975 0.36210 0.36299 0.40834 0.41643 Eigenvalues --- 0.42538 0.42757 0.45484 0.46073 0.46339 Eigenvalues --- 0.46884 0.47946 0.48790 0.49007 0.49470 Eigenvalues --- 0.51244 0.51645 0.52230 0.53272 0.53895 Eigenvalues --- 0.54571 0.56690 0.57622 0.59273 0.61021 Eigenvalues --- 0.64585 0.64925 1.32470 Eigenvalue 1 is 1.29D-05 Eigenvector: D23 D24 D57 D25 D53 1 0.24993 0.23374 0.23366 0.22697 0.21344 D6 D58 D54 D47 D19 1 -0.21284 0.20554 0.18533 -0.16658 -0.16621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.27684082D-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: 0.37381 0.57039 0.05580 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49283 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 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D91 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D92 -3.13698 0.00000 0.00000 0.00000 0.00001 -3.13698 D93 3.14022 -0.00000 -0.00000 0.00001 0.00000 3.14022 D94 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13766 0.00000 -0.00000 -0.00000 -0.00000 3.13765 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D103 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D104 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D105 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14115 D111 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 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 0.000030 0.000004 NO Predicted change in Energy=-3.381355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674405 5.298332 7.287577 2 9 0 -1.138040 7.910652 3.752466 3 9 0 3.818734 9.714052 3.890323 4 8 0 3.131764 5.688419 4.876417 5 1 0 3.392906 5.428570 3.966923 6 7 0 5.361987 7.361389 0.982702 7 7 0 4.546635 5.968678 2.548567 8 7 0 5.013003 7.103259 3.124366 9 7 0 2.002966 7.549954 8.467925 10 7 0 -0.396961 9.351703 15.462528 11 6 0 4.776029 6.175403 1.265678 12 6 0 5.488609 7.918850 2.171547 13 6 0 4.923096 7.276403 4.564230 14 6 0 3.513661 7.003130 5.051567 15 6 0 2.371922 8.053216 4.904691 16 6 0 1.031616 7.535149 4.535059 17 6 0 0.075998 8.370287 4.094182 18 6 0 0.272322 9.803009 4.216035 19 6 0 1.549480 10.217273 4.189922 20 6 0 2.587009 9.407356 4.364604 21 6 0 3.010218 7.632033 6.282846 22 6 0 2.259038 6.940575 7.350210 23 6 0 1.041806 5.497514 8.870138 24 6 0 1.310584 6.747812 9.347473 25 6 0 0.937081 7.290383 10.666671 26 6 0 0.276817 6.508424 11.620299 27 6 0 -0.068541 7.033666 12.852602 28 6 0 0.244911 8.362045 13.155123 29 6 0 0.905448 9.152236 12.211196 30 6 0 1.246107 8.617283 10.980671 31 6 0 -0.110388 8.910288 14.432072 32 1 0 4.511004 5.444706 0.515173 33 1 0 5.902961 8.892637 2.386248 34 1 0 0.828060 6.477966 4.636199 35 1 0 -0.575404 10.420281 4.506588 36 1 0 3.610402 8.438024 6.691624 37 1 0 0.516715 4.688298 9.354589 38 1 0 0.029100 5.475429 11.404514 39 1 0 -0.579756 6.420356 13.585536 40 1 0 1.148179 10.182133 12.446383 41 1 0 1.757720 9.222466 10.243033 42 1 0 5.251711 8.282795 4.804689 43 1 0 5.584088 6.553565 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218340 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844250 4.942956 4.201194 0.000000 5 H 3.741250 5.170705 4.307267 0.981273 0.000000 6 N 7.589856 7.086864 4.046099 4.788918 4.064313 7 N 5.581871 6.126677 4.044499 2.738483 1.906447 8 N 5.633500 6.235522 2.971399 2.934368 2.477741 9 N 2.563391 5.677286 5.379106 4.199813 5.166355 10 N 9.356826 11.821649 12.321499 11.744672 12.724112 11 C 6.830270 6.646158 4.508570 3.997273 3.125301 12 C 6.898480 6.812625 2.994232 4.224436 3.717101 13 C 4.677967 6.148057 2.759692 2.414130 2.472396 14 C 3.359901 4.914223 2.964904 1.380213 1.915796 15 C 3.708647 3.696996 2.424992 2.484034 2.968263 16 C 3.604564 2.336849 3.596016 2.817367 3.214987 17 C 4.710583 1.342357 3.981876 4.140292 4.435287 18 C 5.629593 2.405209 3.562449 5.053945 5.379202 19 C 5.814384 3.568562 2.343610 4.846176 5.136110 20 C 5.124519 4.060890 1.355047 3.793310 4.079014 21 C 2.870547 4.867083 3.273021 2.402176 3.219502 22 C 1.744328 5.042316 4.700601 2.906751 3.875364 23 C 1.715912 6.063458 7.091479 4.511561 5.438193 24 C 2.544902 6.217078 6.698498 4.942606 5.918343 25 C 3.991264 7.245488 7.752225 6.396090 7.374554 26 C 4.710632 8.116086 9.087010 7.369062 8.333682 27 C 6.084303 9.204641 10.130046 8.698918 9.670225 28 C 6.771845 9.514529 10.021809 9.166198 10.145845 29 C 6.299674 8.790193 8.834014 8.411510 9.381960 30 C 4.983755 7.643980 7.621965 7.028220 7.998081 31 C 8.202165 10.775403 11.278852 10.592570 11.572155 32 H 7.343921 6.962231 5.486181 4.580627 3.628358 33 H 7.404238 7.239237 2.698327 4.914009 4.560555 34 H 3.022854 2.588267 4.469084 2.447068 2.850893 35 H 6.247392 2.680204 4.492994 6.022490 6.399679 36 H 3.736430 5.609320 3.085278 3.329324 4.065478 37 H 2.446410 6.671248 8.125253 5.281358 6.152026 38 H 4.437067 8.114577 9.422861 7.231040 8.163036 39 H 6.782659 9.961020 11.144160 9.495255 10.453870 40 H 7.123321 9.272034 8.975363 9.023994 9.976794 41 H 4.913297 7.227291 6.696743 6.571001 7.513790 42 H 5.279097 6.486493 2.222158 3.351135 3.507650 43 H 4.676409 6.979384 3.801260 2.606230 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633964 6.149267 0.000000 10 N 15.709622 14.235674 13.658458 7.611204 0.000000 11 C 1.352769 1.319530 2.090883 7.839109 15.440183 12 C 1.319147 2.198324 1.341363 7.206259 14.606273 13 C 3.609320 2.432028 1.453021 4.882707 12.303772 14 C 4.483339 2.898644 2.443800 3.775277 11.366480 15 C 4.980072 3.824395 3.323746 3.617463 10.991848 16 C 5.603709 4.330744 4.245943 4.051071 11.169167 17 C 6.216178 5.305022 5.188442 4.849307 11.420428 18 C 6.505433 5.979323 5.563673 5.113703 11.275426 19 C 5.742608 5.452298 4.777917 5.061774 11.472119 20 C 4.829467 4.354610 3.568263 4.541838 11.492219 21 C 5.804791 4.367169 3.777135 2.407461 9.941464 22 C 7.095812 5.406798 5.046638 1.298538 8.870038 23 C 9.184206 7.243485 7.166779 2.301763 7.770742 24 C 9.314491 7.569953 7.249918 1.377109 6.862206 25 C 10.647258 8.982171 8.575227 2.457228 5.387853 26 C 11.821378 10.040866 9.745059 3.741902 4.827105 27 C 13.057281 11.340511 10.975679 4.876791 3.506119 28 C 13.242116 11.693249 11.177448 5.071496 2.591436 29 C 12.212574 10.805539 10.180413 4.217100 3.508165 30 C 10.884720 9.434457 8.843264 2.833005 4.829709 31 C 14.602450 13.098039 12.545067 6.472080 1.157070 32 H 2.148587 2.100121 3.132201 8.600499 16.210372 33 H 2.146466 3.227306 2.130426 7.348439 14.522014 34 H 5.889395 4.294808 4.493370 4.148697 11.268028 35 H 7.551637 7.062995 6.644055 5.529825 11.009375 36 H 6.067866 4.913158 4.058845 2.554949 9.686203 37 H 10.035465 8.012587 8.053839 3.344277 7.738803 38 H 11.857938 9.953854 9.800509 4.101628 5.628011 39 H 13.965002 12.177790 11.881978 5.842635 3.485586 40 H 12.535102 11.281377 10.550656 4.846355 3.489155 41 H 10.109802 8.807383 8.109460 2.451214 5.648228 42 H 3.933032 3.307923 2.066827 4.950828 12.109484 43 H 4.152508 2.770314 2.082224 5.049822 12.329928 11 12 13 14 15 11 C 0.000000 12 C 2.089970 0.000000 13 C 3.480556 2.541156 0.000000 14 C 4.075740 3.610191 1.516141 0.000000 15 C 4.748507 4.147514 2.688465 1.558147 0.000000 16 C 5.153483 5.059467 3.900182 2.590439 1.483725 17 C 5.908320 5.761656 4.991181 3.821418 2.455346 18 C 6.492111 5.910977 5.304213 4.363911 2.818571 19 C 5.941257 4.987317 4.491115 3.864086 2.422901 20 C 4.984041 3.929941 3.168298 2.666628 1.473652 21 C 5.514692 4.809102 2.596000 1.471401 1.576112 22 C 6.628896 6.181076 3.869324 2.619494 2.689104 23 C 8.498927 8.396907 6.063803 4.791495 4.901591 24 C 8.812058 8.385770 6.017397 4.834619 4.750666 25 C 10.215643 9.658080 7.288916 6.184712 5.986743 26 C 11.294776 10.882600 8.483266 7.339627 7.202446 27 C 12.588220 12.072714 9.678454 8.584244 8.376433 28 C 12.910125 12.179152 9.842128 8.843020 8.525795 29 C 11.985295 11.105006 8.839476 7.917179 7.532822 30 C 10.620932 9.802413 7.515912 6.549928 6.205092 31 C 14.307711 13.514888 11.197314 10.235470 9.882683 32 H 1.080469 3.133795 4.463159 4.899209 5.536051 33 H 3.147858 1.079836 2.883739 4.047582 4.417626 34 H 5.199847 5.465471 4.172768 2.767811 2.221938 35 H 7.560444 6.962890 6.334098 5.356713 3.801080 36 H 5.993249 4.922226 2.756508 2.181299 2.207950 37 H 9.261949 9.314090 7.004428 5.732026 5.879290 38 H 11.216919 11.001101 8.601406 7.405131 7.374381 39 H 13.435896 13.013442 10.601800 9.482843 9.313200 40 H 12.418669 11.381303 9.209865 8.389569 7.931391 41 H 9.949255 8.987093 6.786426 5.912707 5.499299 42 H 4.146320 2.668710 1.085649 2.172397 2.890657 43 H 3.887886 3.187091 1.093252 2.118674 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753379 2.364672 1.342918 0.000000 20 C 2.439972 2.730168 2.352954 1.327760 0.000000 21 C 2.641782 3.734290 4.059670 3.632844 2.647740 22 C 3.128124 4.172704 4.686536 4.607347 3.886697 23 C 4.790090 5.656444 6.386710 6.666205 6.162333 24 C 4.884368 5.635042 6.061672 6.220496 5.790632 25 C 6.137223 6.716046 6.954559 7.133723 6.849809 26 C 7.198924 7.755597 8.104161 8.401532 8.147754 27 C 8.404960 8.861003 9.076108 9.369919 9.205024 28 C 8.695295 9.062519 9.054525 9.247627 9.157037 29 C 7.845634 8.196667 8.046549 8.117261 8.028807 30 C 6.539337 6.989556 6.936461 6.983285 6.796659 31 C 10.057139 10.353661 10.262106 10.457773 10.434411 32 H 5.712756 6.406060 7.117416 6.712064 5.849997 33 H 5.494558 6.094538 5.990075 4.894967 3.895429 34 H 1.081341 2.107192 3.397248 3.834322 3.427680 35 H 3.302622 2.190177 1.088156 2.157921 3.323708 36 H 3.480818 4.386719 4.374300 3.697519 2.720654 37 H 5.621169 6.436082 7.254290 7.636095 7.173253 38 H 7.241332 7.862783 8.394124 8.766241 8.459508 39 H 9.260151 9.711747 9.997795 10.355085 10.196870 40 H 8.343211 8.613456 8.285499 8.266283 8.245342 41 H 5.996268 6.431389 6.234432 6.137847 5.939514 42 H 4.294285 5.224987 5.239455 4.222164 2.925568 43 H 4.685455 5.878161 6.282431 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101015 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410516 3.777516 2.419809 28 C 7.443658 6.306687 5.215523 4.270786 2.796418 29 C 6.471971 5.509341 4.953610 3.761157 2.419309 30 C 5.113939 4.125242 3.772141 2.483227 1.398126 31 C 8.819411 7.723129 6.626439 5.705139 4.230784 32 H 6.348449 7.350286 9.046743 9.484213 10.919357 33 H 5.014036 6.459848 8.786269 8.610973 9.787369 34 H 2.967344 3.102832 4.351231 4.743601 6.085927 35 H 4.877100 5.313060 6.774184 6.362244 7.073224 36 H 1.084869 2.121856 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306306 4.853520 2.729308 2.737257 2.159375 39 H 8.227111 6.870856 5.071102 4.652074 3.402575 40 H 6.925273 6.141066 5.894617 4.628627 3.402081 41 H 4.447619 3.718437 4.033936 2.669433 2.141462 42 H 2.762739 4.151785 6.481432 6.206894 7.346002 43 H 3.050944 4.061717 6.028469 6.063862 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781021 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932462 13.255534 13.655722 12.788384 11.412775 33 H 11.072744 12.192587 12.176360 11.025976 9.778866 34 H 7.005887 8.283839 8.744249 8.033573 6.708485 35 H 8.162952 9.021198 8.927845 7.947443 6.962934 36 H 6.255236 7.311941 7.287600 6.188097 4.900811 37 H 2.916137 4.251985 5.292859 5.313949 4.314288 38 H 1.083977 2.129459 3.382862 3.864923 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622673 9.728017 9.736739 8.631470 7.368820 43 H 8.446325 9.647082 9.872863 8.940254 7.632304 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162534 0.000000 34 H 10.136864 5.622682 6.053720 0.000000 35 H 10.050450 8.158387 6.985611 4.186688 0.000000 36 H 8.601270 6.922397 4.898854 3.975931 5.121005 37 H 6.633197 9.729428 9.759399 5.055991 7.586268 38 H 4.580810 11.775659 11.291974 6.888651 8.508723 39 H 2.671459 14.060658 13.174287 9.059575 9.921023 40 H 2.672927 13.270478 11.201655 8.649989 8.128210 41 H 4.597317 10.792743 8.889369 6.311350 6.307537 42 H 11.037770 5.196474 2.577769 4.780636 6.213935 43 H 11.225326 4.789995 3.559147 4.774578 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619216 2.249342 0.000000 39 H 8.315914 4.701403 2.453660 0.000000 40 H 6.497823 6.335627 4.948827 4.293530 0.000000 41 H 4.081701 4.784151 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872128 10.704109 8.879299 43 H 3.184676 6.905690 8.508964 10.529446 9.356977 41 42 43 41 H 0.000000 42 H 6.531963 0.000000 43 H 6.980948 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429219009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000057 0.000035 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1944 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3121 2938. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000892 0.000000009 -0.000000341 2 9 0.000000734 0.000001441 0.000000002 3 9 0.000001389 0.000000038 -0.000000083 4 8 -0.000000295 0.000000003 0.000000332 5 1 -0.000000254 -0.000000007 -0.000000457 6 7 0.000000529 0.000000055 0.000000721 7 7 -0.000000607 -0.000001206 0.000000089 8 7 -0.000000126 -0.000000246 0.000000160 9 7 -0.000000197 -0.000000073 -0.000000140 10 7 -0.000000256 0.000000059 0.000000066 11 6 0.000000206 0.000000392 0.000000685 12 6 0.000000564 -0.000000923 -0.000001167 13 6 0.000000153 -0.000000798 0.000000114 14 6 -0.000000924 -0.000000409 0.000000214 15 6 0.000000926 0.000000157 -0.000000574 16 6 0.000000373 0.000000432 0.000000066 17 6 -0.000000447 0.000000416 -0.000000289 18 6 0.000001068 0.000000744 -0.000000018 19 6 0.000001018 0.000000776 0.000000188 20 6 -0.000000452 -0.000000410 0.000000702 21 6 0.000000182 -0.000000145 -0.000000058 22 6 0.000000085 -0.000000010 0.000000269 23 6 -0.000000438 -0.000000017 -0.000000341 24 6 -0.000000468 0.000000090 -0.000000010 25 6 -0.000000269 -0.000000123 -0.000000155 26 6 -0.000000639 0.000000219 -0.000000120 27 6 -0.000000454 0.000000245 -0.000000231 28 6 -0.000000343 0.000000056 0.000000041 29 6 0.000000123 -0.000000243 0.000000006 30 6 0.000000112 0.000000158 0.000000205 31 6 0.000000364 0.000000073 -0.000000246 32 1 -0.000000266 -0.000000116 0.000000107 33 1 0.000000567 -0.000000765 0.000000328 34 1 -0.000000210 0.000000607 -0.000000099 35 1 0.000000840 0.000000862 0.000000058 36 1 0.000000163 -0.000000425 0.000000244 37 1 -0.000000978 0.000000415 -0.000000271 38 1 -0.000000926 0.000000300 -0.000000307 39 1 -0.000000762 0.000000281 -0.000000275 40 1 0.000000377 -0.000000121 0.000000145 41 1 0.000000223 -0.000000167 0.000000084 42 1 0.000000395 -0.000000745 0.000000215 43 1 -0.000000190 -0.000000877 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001441 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001171 RMS 0.000000163 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 84 DE= 3.64D-11 DEPred=-3.38D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00001 0.00079 0.00309 0.00562 0.00812 Eigenvalues --- 0.01329 0.01512 0.01573 0.01651 0.01802 Eigenvalues --- 0.01870 0.01906 0.02016 0.02096 0.02103 Eigenvalues --- 0.02119 0.02170 0.02179 0.02192 0.02215 Eigenvalues --- 0.02233 0.02237 0.02255 0.02281 0.02388 Eigenvalues --- 0.02455 0.02542 0.02563 0.02588 0.02636 Eigenvalues --- 0.02884 0.03879 0.04483 0.05263 0.05672 Eigenvalues --- 0.05848 0.05906 0.06521 0.06654 0.07480 Eigenvalues --- 0.08221 0.08514 0.09258 0.09939 0.11708 Eigenvalues --- 0.13076 0.13949 0.15748 0.15891 0.15994 Eigenvalues --- 0.16000 0.16004 0.16020 0.16039 0.16051 Eigenvalues --- 0.16502 0.17779 0.18970 0.19531 0.21106 Eigenvalues --- 0.22009 0.22191 0.22554 0.22948 0.23831 Eigenvalues --- 0.23939 0.24240 0.24404 0.24498 0.24985 Eigenvalues --- 0.25062 0.25707 0.25937 0.27068 0.28224 Eigenvalues --- 0.29043 0.30018 0.30851 0.31942 0.32787 Eigenvalues --- 0.33181 0.33962 0.34412 0.34877 0.35028 Eigenvalues --- 0.35118 0.35335 0.35365 0.35446 0.35456 Eigenvalues --- 0.35476 0.35611 0.35650 0.35756 0.35885 Eigenvalues --- 0.35981 0.36218 0.36546 0.40707 0.42349 Eigenvalues --- 0.42732 0.43591 0.45015 0.46072 0.46358 Eigenvalues --- 0.46795 0.47793 0.48875 0.49184 0.49853 Eigenvalues --- 0.51168 0.51645 0.52337 0.53066 0.53391 Eigenvalues --- 0.54541 0.56686 0.56877 0.59110 0.60506 Eigenvalues --- 0.64835 0.67477 1.32480 Eigenvalue 1 is 7.65D-06 Eigenvector: D85 D87 D86 D88 D76 1 0.38125 0.34446 0.33673 0.29994 -0.18306 D80 D22 D78 D21 D75 1 -0.18118 0.17525 -0.17337 0.17245 -0.15450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.42213653D-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: 0.41862 0.40961 0.17176 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49283 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 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0.00000 -0.00000 -0.00000 0.00474 D91 0.00179 -0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13698 -0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D93 3.14022 -0.00000 -0.00000 -0.00000 -0.00000 3.14022 D94 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D95 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13765 0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D104 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.919369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298323 7.287584 2 9 0 -1.138041 7.910651 3.752501 3 9 0 3.818737 9.714052 3.890327 4 8 0 3.131772 5.688415 4.876415 5 1 0 3.392908 5.428573 3.966918 6 7 0 5.361964 7.361400 0.982689 7 7 0 4.546627 5.968681 2.548557 8 7 0 5.012996 7.103262 3.124355 9 7 0 2.002982 7.549948 8.467928 10 7 0 -0.397008 9.351718 15.462506 11 6 0 4.776011 6.175412 1.265668 12 6 0 5.488594 7.918857 2.171534 13 6 0 4.923101 7.276398 4.564220 14 6 0 3.513669 7.003126 5.051567 15 6 0 2.371931 8.053212 4.904697 16 6 0 1.031622 7.535146 4.535076 17 6 0 0.076000 8.370284 4.094206 18 6 0 0.272327 9.803006 4.216058 19 6 0 1.549484 10.217272 4.189937 20 6 0 2.587013 9.407353 4.364613 21 6 0 3.010234 7.632027 6.282849 22 6 0 2.259058 6.940568 7.350216 23 6 0 1.041827 5.497506 8.870143 24 6 0 1.310600 6.747806 9.347476 25 6 0 0.937088 7.290381 10.666671 26 6 0 0.276806 6.508429 11.620291 27 6 0 -0.068563 7.033675 12.852590 28 6 0 0.244895 8.362052 13.155113 29 6 0 0.905450 9.152236 12.211193 30 6 0 1.246120 8.617279 10.980672 31 6 0 -0.110417 8.910301 14.432055 32 1 0 4.510982 5.444717 0.515162 33 1 0 5.902943 8.892645 2.386236 34 1 0 0.828066 6.477964 4.636221 35 1 0 -0.575399 10.420276 4.506616 36 1 0 3.610419 8.438017 6.691627 37 1 0 0.516738 4.688291 9.354596 38 1 0 0.029080 5.475437 11.404504 39 1 0 -0.579793 6.420371 13.585518 40 1 0 1.148184 10.182133 12.446380 41 1 0 1.757744 9.222458 10.243039 42 1 0 5.251723 8.282787 4.804683 43 1 0 5.584094 6.553554 5.049796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218337 0.000000 3 F 5.969763 5.276447 0.000000 4 O 2.844250 4.942956 4.201195 0.000000 5 H 3.741251 5.170705 4.307265 0.981273 0.000000 6 N 7.589855 7.086861 4.046094 4.788918 4.064311 7 N 5.581871 6.126678 4.044499 2.738483 1.906445 8 N 5.633499 6.235519 2.971395 2.934367 2.477737 9 N 2.563391 5.677269 5.379103 4.199815 5.166356 10 N 9.356827 11.821590 12.321490 11.744675 12.724114 11 C 6.830269 6.646157 4.508568 3.997272 3.125299 12 C 6.898479 6.812621 2.994227 4.224436 3.717098 13 C 4.677966 6.148057 2.759694 2.414128 2.472392 14 C 3.359900 4.914222 2.964906 1.380213 1.915794 15 C 3.708648 3.696996 2.424991 2.484034 2.968258 16 C 3.604563 2.336849 3.596018 2.817367 3.214985 17 C 4.710582 1.342356 3.981879 4.140292 4.435284 18 C 5.629594 2.405208 3.562449 5.053945 5.379198 19 C 5.814386 3.568563 2.343609 4.846178 5.136107 20 C 5.124519 4.060890 1.355048 3.793311 4.079010 21 C 2.870547 4.867081 3.273021 2.402177 3.219501 22 C 1.744329 5.042310 4.700600 2.906752 3.875365 23 C 1.715912 6.063444 7.091478 4.511561 5.438194 24 C 2.544903 6.217057 6.698496 4.942607 5.918344 25 C 3.991264 7.245456 7.752220 6.396092 7.374556 26 C 4.710633 8.116042 9.087005 7.369065 8.333686 27 C 6.084304 9.204590 10.130039 8.698922 9.670228 28 C 6.771846 9.514482 10.021802 9.166200 10.145848 29 C 6.299674 8.790156 8.834008 8.411512 9.381961 30 C 4.983756 7.643952 7.621960 7.028221 7.998082 31 C 8.202166 10.775350 11.278843 10.592573 11.572157 32 H 7.343920 6.962230 5.486179 4.580626 3.628356 33 H 7.404235 7.239230 2.698317 4.914007 4.560551 34 H 3.022847 2.588267 4.469087 2.447069 2.850896 35 H 6.247392 2.680200 4.492994 6.022490 6.399675 36 H 3.736429 5.609318 3.085278 3.329325 4.065477 37 H 2.446411 6.671234 8.125251 5.281359 6.152028 38 H 4.437068 8.114529 9.422857 7.231045 8.163041 39 H 6.782660 9.960963 11.144152 9.495259 10.453874 40 H 7.123322 9.272000 8.975356 9.023996 9.976794 41 H 4.913297 7.227274 6.696739 6.571002 7.513789 42 H 5.279096 6.486497 2.222165 3.351134 3.507646 43 H 4.676407 6.979383 3.801263 2.606225 2.690633 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206529 6.633966 6.149268 0.000000 10 N 15.709622 14.235679 13.658465 7.611205 0.000000 11 C 1.352769 1.319530 2.090882 7.839107 15.440183 12 C 1.319146 2.198325 1.341363 7.206259 14.606277 13 C 3.609320 2.432027 1.453021 4.882711 12.303786 14 C 4.483338 2.898644 2.443799 3.775277 11.366483 15 C 4.980065 3.824392 3.323740 3.617460 10.991837 16 C 5.603705 4.330743 4.245939 4.051060 11.169138 17 C 6.216173 5.305020 5.188438 4.849295 11.420385 18 C 6.505423 5.979319 5.563666 5.113692 11.275383 19 C 5.742600 5.452296 4.777912 5.061768 11.472089 20 C 4.829460 4.354609 3.568259 4.541833 11.492202 21 C 5.804788 4.367169 3.777133 2.407461 9.941466 22 C 7.095810 5.406798 5.046637 1.298538 8.870038 23 C 9.184205 7.243486 7.166779 2.301763 7.770742 24 C 9.314490 7.569955 7.249919 1.377109 6.862205 25 C 10.647257 8.982173 8.575230 2.457228 5.387853 26 C 11.821378 10.040870 9.745064 3.741903 4.827103 27 C 13.057281 11.340516 10.975684 4.876791 3.506117 28 C 13.242115 11.693253 11.177453 5.071497 2.591436 29 C 12.212572 10.805542 10.180415 4.217100 3.508166 30 C 10.884718 9.434458 8.843265 2.833005 4.829710 31 C 14.602448 13.098043 12.545072 6.472080 1.157070 32 H 2.148587 2.100119 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348436 14.522017 34 H 5.889397 4.294812 4.493371 4.148682 11.267995 35 H 7.551627 7.062992 6.644049 5.529813 11.009322 36 H 6.067865 4.913159 4.058845 2.554950 9.686209 37 H 10.035465 8.012589 8.053839 3.344276 7.738801 38 H 11.857940 9.953860 9.800516 4.101629 5.628009 39 H 13.965003 12.177796 11.881985 5.842635 3.485583 40 H 12.535099 11.281379 10.550658 4.846355 3.489157 41 H 10.109798 8.807383 8.109459 2.451213 5.648230 42 H 3.933033 3.307923 2.066827 4.950832 12.109498 43 H 4.152507 2.770309 2.082224 5.049832 12.329957 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075739 3.610191 1.516141 0.000000 15 C 4.748502 4.147507 2.688463 1.558146 0.000000 16 C 5.153480 5.059463 3.900181 2.590438 1.483725 17 C 5.908316 5.761651 4.991181 3.821417 2.455347 18 C 6.492104 5.910968 5.304213 4.363910 2.818571 19 C 5.941251 4.987309 4.491116 3.864087 2.422903 20 C 4.984036 3.929935 3.168299 2.666628 1.473652 21 C 5.514690 4.809101 2.596000 1.471400 1.576113 22 C 6.628894 6.181075 3.869325 2.619494 2.689104 23 C 8.498925 8.396906 6.063804 4.791494 4.901589 24 C 8.812057 8.385770 6.017401 4.834619 4.750663 25 C 10.215642 9.658081 7.288923 6.184713 5.986738 26 C 11.294777 10.882604 8.483277 7.339629 7.202438 27 C 12.588220 12.072717 9.678466 8.584246 8.376424 28 C 12.910124 12.179154 9.842139 8.843021 8.525786 29 C 11.985293 11.105007 8.839484 7.917179 7.532815 30 C 10.620931 9.802413 7.515918 6.549929 6.205087 31 C 14.307710 13.514890 11.197326 10.235471 9.882672 32 H 1.080469 3.133793 4.463157 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047580 4.417617 34 H 5.199850 5.465471 4.172769 2.767810 2.221938 35 H 7.560437 6.962881 6.334098 5.356712 3.801081 36 H 5.993247 4.922225 2.756511 2.181300 2.207951 37 H 9.261949 9.314091 7.004430 5.732025 5.879289 38 H 11.216922 11.001106 8.601418 7.405134 7.374373 39 H 13.435898 13.013447 10.601813 9.482845 9.313189 40 H 12.418667 11.381302 9.209872 8.389569 7.931384 41 H 9.949252 8.987091 6.786429 5.912706 5.499296 42 H 4.146319 2.668713 1.085649 2.172398 2.890659 43 H 3.887881 3.187094 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364675 1.342919 0.000000 20 C 2.439972 2.730169 2.352952 1.327760 0.000000 21 C 2.641780 3.734289 4.059670 3.632846 2.647741 22 C 3.128120 4.172701 4.686534 4.607347 3.886696 23 C 4.790082 5.656435 6.386703 6.666202 6.162330 24 C 4.884356 5.635027 6.061660 6.220489 5.790626 25 C 6.137206 6.716023 6.954538 7.133709 6.849800 26 C 7.198901 7.755565 8.104131 8.401512 8.147742 27 C 8.404934 8.860966 9.076073 9.369895 9.205009 28 C 8.695271 9.062485 9.054491 9.247604 9.157022 29 C 7.845614 8.196641 8.046523 8.117243 8.028795 30 C 6.539322 6.989536 6.936443 6.983273 6.796650 31 C 10.057112 10.353622 10.262067 10.457745 10.434394 32 H 5.712753 6.406056 7.117409 6.712058 5.849992 33 H 5.494551 6.094529 5.990063 4.894955 3.895419 34 H 1.081341 2.107192 3.397247 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480817 4.386719 4.374300 3.697520 2.720655 37 H 5.621162 6.436072 7.254283 7.636092 7.173250 38 H 7.241307 7.862748 8.394093 8.766220 8.459496 39 H 9.260123 9.711706 9.997755 10.355058 10.196853 40 H 8.343193 8.613431 8.285474 8.266265 8.245331 41 H 5.996258 6.431377 6.234421 6.137840 5.939509 42 H 4.294288 5.224992 5.239459 4.222170 2.925575 43 H 4.685453 5.878160 6.282431 5.517270 4.194776 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028290 2.508330 1.398862 27 C 7.280008 5.975166 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471971 5.509340 4.953611 3.761157 2.419309 30 C 5.113939 4.125242 3.772142 2.483227 1.398127 31 C 8.819411 7.723128 6.626439 5.705139 4.230783 32 H 6.348447 7.350285 9.046741 9.484211 10.919355 33 H 5.014032 6.459845 8.786266 8.610971 9.787367 34 H 2.967340 3.102823 4.351217 4.743584 6.085904 35 H 4.877100 5.313057 6.774176 6.362229 7.073199 36 H 1.084869 2.121855 4.471041 3.898656 4.925926 37 H 4.931403 3.482237 1.079464 2.207231 2.944335 38 H 6.306308 4.853521 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925272 6.141065 5.894617 4.628627 3.402081 41 H 4.447618 3.718435 4.033936 2.669433 2.141462 42 H 2.762740 4.151786 6.481433 6.206898 7.346008 43 H 3.050947 4.061721 6.028472 6.063872 7.327132 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932461 13.255533 13.655720 12.788381 11.412773 33 H 11.072745 12.192589 12.176360 11.025974 9.778863 34 H 7.005859 8.283808 8.744221 8.033550 6.708465 35 H 8.162915 9.021155 8.927803 7.947411 6.962912 36 H 6.255240 7.311946 7.287604 6.188100 4.900812 37 H 2.916136 4.251984 5.292858 5.313948 4.314287 38 H 1.083977 2.129459 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146312 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622683 9.728028 9.736749 8.631478 7.368825 43 H 8.446346 9.647105 9.872886 8.940272 7.632318 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136833 5.622686 6.053718 0.000000 35 H 10.050402 8.158380 6.985598 4.186686 0.000000 36 H 8.601274 6.922396 4.898851 3.975927 5.121006 37 H 6.633195 9.729427 9.759397 5.055978 7.586259 38 H 4.580809 11.775660 11.291977 6.888621 8.508684 39 H 2.671459 14.060657 13.174290 9.059542 9.920974 40 H 2.672927 13.270474 11.201653 8.649968 8.128180 41 H 4.597317 10.792740 8.889365 6.311336 6.307526 42 H 11.037781 5.196473 2.577771 4.780639 6.213940 43 H 11.225351 4.789989 3.559152 4.774575 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619222 2.249341 0.000000 39 H 8.315919 4.701402 2.453659 0.000000 40 H 6.497825 6.335626 4.948827 4.293529 0.000000 41 H 4.081701 4.784150 4.286893 4.948529 2.479366 42 H 2.505699 7.486133 8.872139 10.704122 8.879306 43 H 3.184682 6.905694 8.508986 10.529472 9.356994 41 42 43 41 H 0.000000 42 H 6.531966 0.000000 43 H 6.980958 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183545 0.0636784 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2437207891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000027 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1766 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3271 3178. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000625 0.000000148 -0.000000205 2 9 0.000000210 0.000001119 -0.000000231 3 9 0.000000786 -0.000000278 0.000000260 4 8 -0.000000441 0.000000066 0.000000052 5 1 -0.000000398 -0.000000400 -0.000000321 6 7 0.000000363 -0.000000752 0.000000223 7 7 -0.000000272 -0.000000120 0.000000140 8 7 0.000000164 -0.000000594 0.000000181 9 7 -0.000000114 -0.000000146 0.000000086 10 7 0.000000149 0.000000006 -0.000000089 11 6 -0.000000024 -0.000000216 -0.000000349 12 6 0.000000322 -0.000000452 0.000000376 13 6 -0.000000088 -0.000000509 0.000000200 14 6 0.000000055 -0.000000336 0.000000102 15 6 -0.000000009 0.000000194 0.000000108 16 6 0.000000083 0.000000391 -0.000000132 17 6 0.000000686 0.000001123 0.000000051 18 6 0.000000591 0.000000544 0.000000031 19 6 0.000000638 0.000000493 0.000000244 20 6 0.000000946 -0.000000036 0.000000132 21 6 0.000000115 -0.000000181 0.000000172 22 6 -0.000000334 -0.000000093 -0.000000105 23 6 -0.000000752 0.000000183 -0.000000078 24 6 -0.000000358 0.000000163 -0.000000221 25 6 -0.000000377 0.000000088 -0.000000129 26 6 -0.000000527 0.000000153 -0.000000220 27 6 -0.000000524 -0.000000091 -0.000000297 28 6 -0.000000083 0.000000064 -0.000000182 29 6 0.000000213 0.000000014 -0.000000119 30 6 -0.000000002 -0.000000109 -0.000000101 31 6 -0.000000317 0.000000264 0.000000435 32 1 -0.000000193 -0.000000192 -0.000000025 33 1 0.000000661 -0.000000742 0.000000282 34 1 -0.000000151 0.000000559 -0.000000207 35 1 0.000001017 0.000000944 -0.000000008 36 1 0.000000274 -0.000000370 0.000000126 37 1 -0.000000951 0.000000247 -0.000000348 38 1 -0.000000824 0.000000262 -0.000000275 39 1 -0.000000712 0.000000233 -0.000000170 40 1 0.000000403 -0.000000081 0.000000173 41 1 0.000000238 -0.000000134 0.000000115 42 1 0.000000319 -0.000000635 0.000000208 43 1 -0.000000156 -0.000000791 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001123 RMS 0.000000392 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 0.000000113 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 85 DE= -2.27D-12 DEPred=-2.92D-11 R= 7.79D-02 Trust test= 7.79D-02 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00003 0.00069 0.00244 0.00465 0.00804 Eigenvalues --- 0.01359 0.01496 0.01575 0.01674 0.01710 Eigenvalues --- 0.01843 0.01903 0.02014 0.02094 0.02104 Eigenvalues --- 0.02116 0.02169 0.02173 0.02186 0.02214 Eigenvalues --- 0.02233 0.02238 0.02251 0.02302 0.02398 Eigenvalues --- 0.02436 0.02531 0.02550 0.02568 0.02641 Eigenvalues --- 0.02865 0.03859 0.04495 0.05202 0.05614 Eigenvalues --- 0.05816 0.05929 0.06529 0.06665 0.07401 Eigenvalues --- 0.08098 0.08546 0.08897 0.09560 0.11825 Eigenvalues --- 0.12993 0.13948 0.15507 0.15802 0.15995 Eigenvalues --- 0.16000 0.16004 0.16017 0.16039 0.16052 Eigenvalues --- 0.16468 0.17456 0.18649 0.19462 0.21131 Eigenvalues --- 0.21945 0.22634 0.22693 0.22837 0.23571 Eigenvalues --- 0.23862 0.24144 0.24317 0.24484 0.24952 Eigenvalues --- 0.25040 0.25347 0.25910 0.27016 0.28143 Eigenvalues --- 0.29296 0.29685 0.30875 0.31715 0.32817 Eigenvalues --- 0.33120 0.34204 0.34388 0.34859 0.35026 Eigenvalues --- 0.35043 0.35334 0.35367 0.35436 0.35455 Eigenvalues --- 0.35476 0.35610 0.35652 0.35791 0.35879 Eigenvalues --- 0.35979 0.36218 0.36645 0.40301 0.41152 Eigenvalues --- 0.42429 0.42739 0.45247 0.46071 0.46463 Eigenvalues --- 0.46906 0.47911 0.48604 0.49044 0.49433 Eigenvalues --- 0.51076 0.51580 0.52339 0.52631 0.53550 Eigenvalues --- 0.54524 0.56297 0.57030 0.59168 0.60207 Eigenvalues --- 0.64860 0.68136 1.30580 Eigenvalue 1 is 3.34D-05 Eigenvector: D57 D53 D88 D55 D58 1 -0.32814 -0.27902 -0.26727 -0.22528 -0.22476 D51 D52 D87 D54 D47 1 0.21730 0.21091 -0.17638 -0.17564 0.17440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.85126557D-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: 0.14100 0.55263 0.30637 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 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0.00474 D91 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13698 0.00000 0.00000 -0.00000 0.00000 -3.13698 D93 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 -0.00000 0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.019762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298327 7.287581 2 9 0 -1.138041 7.910646 3.752486 3 9 0 3.818733 9.714051 3.890325 4 8 0 3.131771 5.688415 4.876417 5 1 0 3.392907 5.428572 3.966919 6 7 0 5.361983 7.361397 0.982697 7 7 0 4.546625 5.968686 2.548560 8 7 0 5.012999 7.103264 3.124360 9 7 0 2.002973 7.549951 8.467926 10 7 0 -0.396980 9.351710 15.462519 11 6 0 4.776018 6.175415 1.265672 12 6 0 5.488609 7.918854 2.171542 13 6 0 4.923099 7.276401 4.564225 14 6 0 3.513665 7.003126 5.051568 15 6 0 2.371926 8.053212 4.904692 16 6 0 1.031619 7.535143 4.535068 17 6 0 0.075998 8.370281 4.094194 18 6 0 0.272322 9.803002 4.216045 19 6 0 1.549479 10.217271 4.189929 20 6 0 2.587008 9.407352 4.364608 21 6 0 3.010226 7.632028 6.282847 22 6 0 2.259048 6.940571 7.350213 23 6 0 1.041815 5.497510 8.870141 24 6 0 1.310590 6.747809 9.347474 25 6 0 0.937083 7.290383 10.666670 26 6 0 0.276806 6.508429 11.620294 27 6 0 -0.068555 7.033673 12.852595 28 6 0 0.244905 8.362050 13.155118 29 6 0 0.905454 9.152235 12.211195 30 6 0 1.246116 8.617281 10.980672 31 6 0 -0.110398 8.910296 14.432065 32 1 0 4.510988 5.444721 0.515165 33 1 0 5.902966 8.892638 2.386246 34 1 0 0.828063 6.477961 4.636212 35 1 0 -0.575406 10.420272 4.506597 36 1 0 3.610409 8.438020 6.691625 37 1 0 0.516725 4.688295 9.354593 38 1 0 0.029081 5.475437 11.404506 39 1 0 -0.579780 6.420367 13.585525 40 1 0 1.148190 10.182132 12.446384 41 1 0 1.757737 9.222460 10.243037 42 1 0 5.251716 8.282791 4.804688 43 1 0 5.584092 6.553560 5.049805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218335 0.000000 3 F 5.969762 5.276446 0.000000 4 O 2.844251 4.942957 4.201195 0.000000 5 H 3.741253 5.170703 4.307264 0.981273 0.000000 6 N 7.589860 7.086870 4.046097 4.788922 4.064315 7 N 5.581871 6.126669 4.044492 2.738481 1.906444 8 N 5.633502 6.235520 2.971394 2.934368 2.477740 9 N 2.563391 5.677275 5.379103 4.199815 5.166356 10 N 9.356827 11.821620 12.321494 11.744674 12.724114 11 C 6.830271 6.646155 4.508563 3.997274 3.125301 12 C 6.898484 6.812632 2.994233 4.224440 3.717103 13 C 4.677968 6.148057 2.759692 2.414129 2.472394 14 C 3.359901 4.914222 2.964905 1.380213 1.915794 15 C 3.708648 3.696995 2.424991 2.484034 2.968258 16 C 3.604561 2.336849 3.596017 2.817368 3.214984 17 C 4.710579 1.342356 3.981878 4.140293 4.435283 18 C 5.629591 2.405208 3.562448 5.053946 5.379197 19 C 5.814384 3.568563 2.343610 4.846179 5.136108 20 C 5.124518 4.060889 1.355048 3.793311 4.079010 21 C 2.870547 4.867081 3.273021 2.402177 3.219502 22 C 1.744328 5.042311 4.700600 2.906752 3.875366 23 C 1.715912 6.063447 7.091478 4.511562 5.438196 24 C 2.544903 6.217063 6.698496 4.942608 5.918345 25 C 3.991264 7.245468 7.752221 6.396092 7.374556 26 C 4.710633 8.116058 9.087006 7.369065 8.333686 27 C 6.084304 9.204611 10.130041 8.698921 9.670228 28 C 6.771846 9.514504 10.021804 9.166200 10.145848 29 C 6.299674 8.790175 8.834009 8.411511 9.381961 30 C 4.983756 7.643966 7.621961 7.028221 7.998082 31 C 8.202166 10.775377 11.278846 10.592572 11.572157 32 H 7.343922 6.962224 5.486173 4.580627 3.628356 33 H 7.404242 7.239248 2.698333 4.914013 4.560557 34 H 3.022847 2.588267 4.469087 2.447070 2.850894 35 H 6.247391 2.680199 4.492994 6.022491 6.399675 36 H 3.736430 5.609317 3.085277 3.329325 4.065478 37 H 2.446411 6.671236 8.125251 5.281361 6.152030 38 H 4.437068 8.114544 9.422857 7.231044 8.163041 39 H 6.782660 9.960986 11.144154 9.495258 10.453874 40 H 7.123322 9.272020 8.975358 9.023995 9.976794 41 H 4.913297 7.227284 6.696740 6.571002 7.513790 42 H 5.279097 6.486496 2.222162 3.351135 3.507649 43 H 4.676410 6.979383 3.801262 2.606226 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633963 6.149267 0.000000 10 N 15.709623 14.235674 13.658460 7.611205 0.000000 11 C 1.352769 1.319530 2.090882 7.839107 15.440182 12 C 1.319146 2.198325 1.341363 7.206262 14.606276 13 C 3.609320 2.432028 1.453021 4.882709 12.303778 14 C 4.483341 2.898641 2.443800 3.775277 11.366481 15 C 4.980070 3.824385 3.323741 3.617463 10.991844 16 C 5.603712 4.330736 4.245940 4.051064 11.169154 17 C 6.216181 5.305011 5.188438 4.849299 11.420408 18 C 6.505431 5.979310 5.563666 5.113696 11.275407 19 C 5.742608 5.452288 4.777913 5.061770 11.472105 20 C 4.829466 4.354601 3.568258 4.541835 11.492211 21 C 5.804791 4.367165 3.777133 2.407460 9.941465 22 C 7.095814 5.406796 5.046637 1.298538 8.870038 23 C 9.184209 7.243486 7.166780 2.301763 7.770742 24 C 9.314493 7.569953 7.249919 1.377109 6.862206 25 C 10.647259 8.982171 8.575228 2.457228 5.387853 26 C 11.821381 10.040868 9.745062 3.741903 4.827104 27 C 13.057283 11.340512 10.975681 4.876791 3.506118 28 C 13.242116 11.693249 11.177449 5.071496 2.591436 29 C 12.212573 10.805537 10.180412 4.217099 3.508166 30 C 10.884720 9.434454 8.843262 2.833005 4.829710 31 C 14.602450 13.098038 12.545068 6.472080 1.157071 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348442 14.522018 34 H 5.889403 4.294806 4.493372 4.148687 11.268011 35 H 7.551634 7.062983 6.644049 5.529820 11.009355 36 H 6.067866 4.913156 4.058844 2.554949 9.686205 37 H 10.035470 8.012589 8.053841 3.344276 7.738802 38 H 11.857943 9.953858 9.800514 4.101629 5.628009 39 H 13.965005 12.177793 11.881982 5.842635 3.485584 40 H 12.535100 11.281374 10.550654 4.846355 3.489158 41 H 10.109800 8.807379 8.109456 2.451213 5.648230 42 H 3.933032 3.307923 2.066827 4.950829 12.109489 43 H 4.152506 2.770315 2.082224 5.049828 12.329942 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075739 3.610195 1.516141 0.000000 15 C 4.748500 4.147515 2.688463 1.558146 0.000000 16 C 5.153479 5.059472 3.900181 2.590438 1.483725 17 C 5.908314 5.761661 4.991181 3.821417 2.455346 18 C 6.492101 5.910978 5.304212 4.363910 2.818570 19 C 5.941249 4.987319 4.491116 3.864088 2.422903 20 C 4.984033 3.929943 3.168299 2.666628 1.473651 21 C 5.514689 4.809104 2.596000 1.471400 1.576114 22 C 6.628895 6.181079 3.869325 2.619494 2.689105 23 C 8.498928 8.396911 6.063804 4.791495 4.901590 24 C 8.812057 8.385773 6.017399 4.834619 4.750665 25 C 10.215642 9.658083 7.288919 6.184712 5.986741 26 C 11.294777 10.882605 8.483272 7.339628 7.202443 27 C 12.588220 12.072718 9.678460 8.584245 8.376429 28 C 12.910124 12.179154 9.842132 8.843020 8.525792 29 C 11.985292 11.105007 8.839478 7.917178 7.532820 30 C 10.620930 9.802414 7.515913 6.549928 6.205091 31 C 14.307709 13.514890 11.197319 10.235470 9.882679 32 H 1.080469 3.133793 4.463157 4.899207 5.536042 33 H 3.147857 1.079836 2.883741 4.047587 4.417630 34 H 5.199849 5.465479 4.172769 2.767811 2.221938 35 H 7.560433 6.962891 6.334098 5.356713 3.801081 36 H 5.993246 4.922227 2.756509 2.181300 2.207951 37 H 9.261952 9.314095 7.004430 5.732026 5.879290 38 H 11.216922 11.001108 8.601414 7.405133 7.374376 39 H 13.435898 13.013448 10.601807 9.482844 9.313195 40 H 12.418665 11.381302 9.209866 8.389568 7.931390 41 H 9.949251 8.987092 6.786425 5.912705 5.499300 42 H 4.146319 2.668712 1.085649 2.172398 2.890658 43 H 3.887884 3.187090 1.093252 2.118674 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753382 2.364675 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641781 3.734289 4.059670 3.632846 2.647741 22 C 3.128121 4.172701 4.686534 4.607347 3.886696 23 C 4.790084 5.656437 6.386704 6.666202 6.162330 24 C 4.884360 5.635032 6.061664 6.220491 5.790628 25 C 6.137213 6.716032 6.954547 7.133714 6.849803 26 C 7.198910 7.755578 8.104143 8.401519 8.147746 27 C 8.404945 8.860982 9.076088 9.369905 9.205015 28 C 8.695284 9.062502 9.054509 9.247615 9.157029 29 C 7.845625 8.196655 8.046539 8.117252 8.028801 30 C 6.539330 6.989547 6.936454 6.983279 6.796654 31 C 10.057126 10.353643 10.262088 10.457759 10.434402 32 H 5.712748 6.406051 7.117402 6.712053 5.849987 33 H 5.494567 6.094547 5.990082 4.894974 3.895436 34 H 1.081341 2.107192 3.397247 3.834326 3.427680 35 H 3.302622 2.190175 1.088157 2.157921 3.323707 36 H 3.480817 4.386718 4.374299 3.697519 2.720655 37 H 5.621163 6.436074 7.254284 7.636093 7.173251 38 H 7.241316 7.862759 8.394103 8.766227 8.459499 39 H 9.260135 9.711723 9.997772 10.355069 10.196859 40 H 8.343204 8.613447 8.285491 8.266276 8.245337 41 H 5.996265 6.431386 6.234430 6.137845 5.939512 42 H 4.294287 5.224990 5.239457 4.222168 2.925573 43 H 4.685453 5.878160 6.282430 5.517270 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101015 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471971 5.509340 4.953611 3.761157 2.419309 30 C 5.113938 4.125242 3.772142 2.483227 1.398127 31 C 8.819410 7.723128 6.626439 5.705139 4.230784 32 H 6.348445 7.350284 9.046743 9.484211 10.919355 33 H 5.014039 6.459852 8.786272 8.610976 9.787372 34 H 2.967341 3.102825 4.351221 4.743589 6.085913 35 H 4.877102 5.313060 6.774180 6.362237 7.073212 36 H 1.084869 2.121855 4.471041 3.898655 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306307 4.853521 2.729309 2.737258 2.159375 39 H 8.227112 6.870856 5.071103 4.652074 3.402575 40 H 6.925272 6.141065 5.894617 4.628627 3.402081 41 H 4.447618 3.718436 4.033936 2.669433 2.141462 42 H 2.762739 4.151785 6.481432 6.206895 7.346004 43 H 3.050946 4.061720 6.028472 6.063869 7.327125 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932462 13.255533 13.655720 12.788380 11.412772 33 H 11.072749 12.192591 12.176362 11.025976 9.778867 34 H 7.005869 8.283821 8.744234 8.033561 6.708474 35 H 8.162932 9.021177 8.927828 7.947434 6.962928 36 H 6.255238 7.311943 7.287601 6.188097 4.900810 37 H 2.916136 4.251984 5.292859 5.313949 4.314287 38 H 1.083977 2.129459 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622678 9.728021 9.736741 8.631470 7.368819 43 H 8.446338 9.647095 9.872874 8.940261 7.632310 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136848 5.622682 6.053731 0.000000 35 H 10.050432 8.158372 6.985618 4.186687 0.000000 36 H 8.601270 6.922394 4.898856 3.975928 5.121007 37 H 6.633196 9.729430 9.759404 5.055981 7.586262 38 H 4.580810 11.775661 11.291980 6.888630 8.508699 39 H 2.671459 14.060658 13.174292 9.059555 9.920998 40 H 2.672927 13.270473 11.201655 8.649979 8.128205 41 H 4.597317 10.792738 8.889369 6.311343 6.307539 42 H 11.037772 5.196473 2.577771 4.780639 6.213939 43 H 11.225338 4.789993 3.559146 4.774576 7.292870 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619219 2.249341 0.000000 39 H 8.315916 4.701402 2.453660 0.000000 40 H 6.497822 6.335626 4.948827 4.293529 0.000000 41 H 4.081699 4.784151 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872134 10.704115 8.879298 43 H 3.184680 6.905694 8.508979 10.529462 9.356983 41 42 43 41 H 0.000000 42 H 6.531961 0.000000 43 H 6.980951 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183540 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434026240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000010 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1683 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1913 11. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000685 0.000000082 -0.000000155 2 9 0.000000129 0.000001106 -0.000000185 3 9 0.000000666 -0.000000243 0.000000247 4 8 -0.000000412 -0.000000151 -0.000000194 5 1 -0.000000452 -0.000000049 0.000000050 6 7 0.000000210 -0.000000375 0.000000138 7 7 -0.000000115 -0.000000430 -0.000000033 8 7 0.000000101 -0.000000489 -0.000000028 9 7 -0.000000155 -0.000000070 -0.000000023 10 7 -0.000000012 0.000000018 -0.000000208 11 6 -0.000000078 -0.000000377 0.000000118 12 6 0.000000398 -0.000000538 0.000000329 13 6 0.000000010 -0.000000529 0.000000243 14 6 -0.000000090 -0.000000163 -0.000000070 15 6 0.000000312 -0.000000105 0.000000154 16 6 0.000000045 0.000000564 -0.000000140 17 6 0.000000586 0.000000718 -0.000000060 18 6 0.000000810 0.000000875 0.000000055 19 6 0.000000797 0.000000277 0.000000145 20 6 0.000000839 0.000000212 0.000000163 21 6 0.000000063 -0.000000164 0.000000018 22 6 -0.000000186 -0.000000023 -0.000000084 23 6 -0.000000703 0.000000204 -0.000000234 24 6 -0.000000338 0.000000003 -0.000000068 25 6 -0.000000261 0.000000086 -0.000000071 26 6 -0.000000571 0.000000166 -0.000000262 27 6 -0.000000548 0.000000174 -0.000000140 28 6 -0.000000182 0.000000054 -0.000000064 29 6 0.000000150 0.000000015 0.000000058 30 6 0.000000076 -0.000000156 0.000000006 31 6 -0.000000097 0.000000113 0.000000176 32 1 -0.000000211 -0.000000159 -0.000000016 33 1 0.000000613 -0.000000711 0.000000331 34 1 -0.000000164 0.000000565 -0.000000174 35 1 0.000000942 0.000000954 0.000000113 36 1 0.000000259 -0.000000394 0.000000165 37 1 -0.000000952 0.000000263 -0.000000332 38 1 -0.000000884 0.000000261 -0.000000286 39 1 -0.000000737 0.000000264 -0.000000258 40 1 0.000000390 -0.000000143 0.000000136 41 1 0.000000266 -0.000000133 0.000000099 42 1 0.000000325 -0.000000730 0.000000227 43 1 -0.000000154 -0.000000843 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001106 RMS 0.000000379 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 0.000000048 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 86 DE= -3.14D-11 DEPred=-2.02D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00046 0.00287 0.00373 0.00891 Eigenvalues --- 0.01241 0.01466 0.01600 0.01629 0.01670 Eigenvalues --- 0.01840 0.01904 0.02009 0.02073 0.02103 Eigenvalues --- 0.02109 0.02167 0.02172 0.02185 0.02215 Eigenvalues --- 0.02233 0.02241 0.02254 0.02309 0.02388 Eigenvalues --- 0.02430 0.02525 0.02563 0.02578 0.02627 Eigenvalues --- 0.02906 0.03863 0.04476 0.05206 0.05588 Eigenvalues --- 0.05841 0.05976 0.06443 0.06675 0.07485 Eigenvalues --- 0.08247 0.08420 0.09259 0.10506 0.12614 Eigenvalues --- 0.13078 0.14178 0.14650 0.15796 0.15992 Eigenvalues --- 0.16000 0.16004 0.16016 0.16040 0.16051 Eigenvalues --- 0.16225 0.17507 0.18345 0.19527 0.21130 Eigenvalues --- 0.21966 0.22546 0.22609 0.22833 0.23410 Eigenvalues --- 0.23955 0.24164 0.24313 0.24482 0.24802 Eigenvalues --- 0.25006 0.25171 0.25911 0.27042 0.28221 Eigenvalues --- 0.29001 0.29608 0.30856 0.31762 0.32771 Eigenvalues --- 0.33133 0.33770 0.34379 0.34945 0.35065 Eigenvalues --- 0.35198 0.35335 0.35367 0.35444 0.35453 Eigenvalues --- 0.35477 0.35610 0.35647 0.35752 0.35877 Eigenvalues --- 0.35972 0.36227 0.36356 0.40556 0.41550 Eigenvalues --- 0.42472 0.42740 0.45096 0.46044 0.46305 Eigenvalues --- 0.46903 0.47729 0.48556 0.49092 0.49492 Eigenvalues --- 0.51309 0.51659 0.52360 0.52462 0.53605 Eigenvalues --- 0.54569 0.56372 0.57244 0.59256 0.60331 Eigenvalues --- 0.64832 0.67978 1.29890 Eigenvalue 1 is 6.61D-05 Eigenvector: D76 D78 D80 D75 D77 1 0.38422 0.36465 0.34947 0.30093 0.28136 D79 D88 D82 D93 D29 1 0.26618 0.18171 -0.17238 -0.14323 0.13199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.00599280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73509 0.26491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 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-0.00001 0.00473 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13698 -0.00000 -0.00000 -0.00001 -0.00001 -3.13699 D93 3.14022 -0.00000 -0.00000 0.00000 0.00000 3.14022 D94 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00001 0.00001 3.13766 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D105 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.480729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298325 7.287584 2 9 0 -1.138049 7.910619 3.752493 3 9 0 3.818712 9.714057 3.890311 4 8 0 3.131782 5.688418 4.876418 5 1 0 3.392925 5.428572 3.966923 6 7 0 5.361977 7.361402 0.982694 7 7 0 4.546647 5.968683 2.548565 8 7 0 5.013002 7.103272 3.124359 9 7 0 2.002975 7.549952 8.467926 10 7 0 -0.396978 9.351714 15.462517 11 6 0 4.776034 6.175410 1.265676 12 6 0 5.488596 7.918867 2.171536 13 6 0 4.923099 7.276416 4.564224 14 6 0 3.513667 7.003132 5.051566 15 6 0 2.371921 8.053209 4.904690 16 6 0 1.031616 7.535131 4.535068 17 6 0 0.075988 8.370262 4.094198 18 6 0 0.272302 9.802985 4.216051 19 6 0 1.549456 10.217261 4.189930 20 6 0 2.586993 9.407351 4.364604 21 6 0 3.010225 7.632033 6.282845 22 6 0 2.259052 6.940572 7.350213 23 6 0 1.041828 5.497508 8.870144 24 6 0 1.310596 6.747809 9.347475 25 6 0 0.937087 7.290384 10.666670 26 6 0 0.276752 6.508450 11.620269 27 6 0 -0.068609 7.033694 12.852571 28 6 0 0.244909 8.362052 13.155118 29 6 0 0.905514 9.152218 12.211218 30 6 0 1.246176 8.617263 10.980695 31 6 0 -0.110395 8.910298 14.432064 32 1 0 4.511016 5.444708 0.515173 33 1 0 5.902936 8.892659 2.386235 34 1 0 0.828069 6.477947 4.636211 35 1 0 -0.575428 10.420248 4.506609 36 1 0 3.610402 8.438029 6.691622 37 1 0 0.516746 4.688289 9.354599 38 1 0 0.028975 5.475474 11.404462 39 1 0 -0.579880 6.420404 13.585482 40 1 0 1.148294 10.182100 12.446425 41 1 0 1.757839 9.222428 10.243077 42 1 0 5.251708 8.282810 4.804681 43 1 0 5.584098 6.553583 5.049807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218330 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844253 4.942959 4.201196 0.000000 5 H 3.741255 5.170712 4.307266 0.981273 0.000000 6 N 7.589858 7.086873 4.046096 4.788918 4.064310 7 N 5.581874 6.126690 4.044502 2.738483 1.906445 8 N 5.633502 6.235527 2.971398 2.934367 2.477738 9 N 2.563391 5.677272 5.379108 4.199815 5.166357 10 N 9.356827 11.821616 12.321497 11.744675 12.724115 11 C 6.830272 6.646171 4.508569 3.997272 3.125299 12 C 6.898482 6.812629 2.994229 4.224436 3.717098 13 C 4.677969 6.148059 2.759696 2.414129 2.472393 14 C 3.359902 4.914223 2.964908 1.380213 1.915795 15 C 3.708647 3.696996 2.424992 2.484034 2.968261 16 C 3.604559 2.336849 3.596016 2.817368 3.214989 17 C 4.710575 1.342356 3.981876 4.140294 4.435291 18 C 5.629585 2.405208 3.562448 5.053947 5.379205 19 C 5.814379 3.568562 2.343610 4.846178 5.136113 20 C 5.124517 4.060889 1.355048 3.793311 4.079014 21 C 2.870547 4.867080 3.273025 2.402177 3.219503 22 C 1.744328 5.042308 4.700604 2.906753 3.875366 23 C 1.715912 6.063441 7.091481 4.511563 5.438197 24 C 2.544903 6.217058 6.698500 4.942609 5.918346 25 C 3.991265 7.245462 7.752225 6.396093 7.374557 26 C 4.710633 8.116011 9.087004 7.369069 8.333690 27 C 6.084305 9.204570 10.130039 8.698924 9.670231 28 C 6.771846 9.514500 10.021807 9.166200 10.145848 29 C 6.299674 8.790208 8.834018 8.411509 9.381959 30 C 4.983756 7.644003 7.621971 7.028218 7.998080 31 C 8.202167 10.775373 11.278850 10.592573 11.572158 32 H 7.343923 6.962247 5.486181 4.580626 3.628355 33 H 7.404238 7.239236 2.698320 4.914007 4.560551 34 H 3.022847 2.588267 4.469084 2.447069 2.850898 35 H 6.247381 2.680200 4.492994 6.022490 6.399681 36 H 3.736430 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671233 8.125254 5.281361 6.152031 38 H 4.437069 8.114462 9.422852 7.231052 8.163048 39 H 6.782660 9.960921 11.144150 9.495264 10.453879 40 H 7.123322 9.272078 8.975370 9.023991 9.976791 41 H 4.913297 7.227357 6.696755 6.570996 7.513785 42 H 5.279099 6.486495 2.222165 3.351135 3.507647 43 H 4.676412 6.979386 3.801265 2.606228 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633966 6.149267 0.000000 10 N 15.709621 14.235676 13.658460 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206259 14.606273 13 C 3.609320 2.432028 1.453021 4.882708 12.303775 14 C 4.483339 2.898645 2.443800 3.775277 11.366481 15 C 4.980069 3.824396 3.323743 3.617463 10.991844 16 C 5.603710 4.330750 4.245943 4.051065 11.169154 17 C 6.216184 5.305031 5.188445 4.849297 11.420404 18 C 6.505438 5.979331 5.563675 5.113690 11.275397 19 C 5.742614 5.452306 4.777920 5.061765 11.472097 20 C 4.829468 4.354615 3.568264 4.541834 11.492209 21 C 5.804790 4.367170 3.777134 2.407460 9.941464 22 C 7.095812 5.406799 5.046638 1.298538 8.870038 23 C 9.184207 7.243488 7.166781 2.301763 7.770744 24 C 9.314491 7.569956 7.249919 1.377109 6.862206 25 C 10.647257 8.982173 8.575229 2.457228 5.387853 26 C 11.821381 10.040875 9.745069 3.741904 4.827104 27 C 13.057283 11.340519 10.975687 4.876791 3.506118 28 C 13.242114 11.693251 11.177449 5.071496 2.591436 29 C 12.212569 10.805536 10.180405 4.217098 3.508166 30 C 10.884716 9.434453 8.843255 2.833003 4.829710 31 C 14.602448 13.098041 12.545068 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348437 14.522011 34 H 5.889397 4.294815 4.493372 4.148691 11.268016 35 H 7.551643 7.063004 6.644058 5.529809 11.009338 36 H 6.067866 4.913160 4.058845 2.554948 9.686203 37 H 10.035467 8.012591 8.053841 3.344276 7.738804 38 H 11.857946 9.953869 9.800528 4.101631 5.628009 39 H 13.965006 12.177802 11.881992 5.842636 3.485584 40 H 12.535094 11.281370 10.550642 4.846353 3.489158 41 H 10.109794 8.807373 8.109443 2.451210 5.648230 42 H 3.933032 3.307923 2.066827 4.950829 12.109487 43 H 4.152508 2.770311 2.082224 5.049825 12.329937 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610192 1.516141 0.000000 15 C 4.748507 4.147510 2.688463 1.558146 0.000000 16 C 5.153487 5.059467 3.900182 2.590438 1.483726 17 C 5.908328 5.761658 4.991183 3.821418 2.455346 18 C 6.492120 5.910978 5.304214 4.363910 2.818571 19 C 5.941265 4.987319 4.491117 3.864087 2.422902 20 C 4.984044 3.929940 3.168300 2.666629 1.473652 21 C 5.514691 4.809102 2.595999 1.471400 1.576113 22 C 6.628896 6.181076 3.869325 2.619494 2.689104 23 C 8.498928 8.396908 6.063805 4.791496 4.901589 24 C 8.812059 8.385771 6.017399 4.834619 4.750665 25 C 10.215644 9.658081 7.288919 6.184713 5.986741 26 C 11.294780 10.882608 8.483283 7.339632 7.202431 27 C 12.588223 12.072719 9.678469 8.584248 8.376419 28 C 12.910125 12.179151 9.842131 8.843020 8.525791 29 C 11.985291 11.104999 8.839466 7.917175 7.532830 30 C 10.620930 9.802406 7.515899 6.549924 6.205102 31 C 14.307710 13.514887 11.197317 10.235470 9.882679 32 H 1.080469 3.133793 4.463157 4.899209 5.536051 33 H 3.147857 1.079836 2.883740 4.047580 4.417620 34 H 5.199852 5.465471 4.172769 2.767811 2.221938 35 H 7.560453 6.962892 6.334098 5.356712 3.801080 36 H 5.993249 4.922226 2.756509 2.181300 2.207951 37 H 9.261951 9.314092 7.004430 5.732027 5.879290 38 H 11.216927 11.001115 8.601436 7.405140 7.374357 39 H 13.435902 13.013452 10.601822 9.482849 9.313180 40 H 12.418664 11.381291 9.209845 8.389563 7.931406 41 H 9.949249 8.987079 6.786399 5.912698 5.499323 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887882 3.187093 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059667 3.632842 2.647740 22 C 3.128121 4.172699 4.686529 4.607343 3.886696 23 C 4.790083 5.656432 6.386696 6.666196 6.162329 24 C 4.884359 5.635027 6.061656 6.220484 5.790627 25 C 6.137213 6.716027 6.954538 7.133707 6.849801 26 C 7.198887 7.755540 8.104100 8.401488 8.147731 27 C 8.404926 8.860949 9.076049 9.369876 9.205001 28 C 8.695284 9.062498 9.054499 9.247607 9.157027 29 C 7.845646 8.196681 8.046562 8.117268 8.028812 30 C 6.539354 6.989577 6.936482 6.983299 6.796668 31 C 10.057127 10.353639 10.262079 10.457751 10.434400 32 H 5.712761 6.406071 7.117427 6.712074 5.850001 33 H 5.494554 6.094535 5.990072 4.894964 3.895424 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436071 7.254278 7.636087 7.173250 38 H 7.241274 7.862694 8.394034 8.766178 8.459475 39 H 9.260104 9.711672 9.997715 10.355027 10.196839 40 H 8.343238 8.613494 8.285538 8.266310 8.245358 41 H 5.996311 6.431448 6.234494 6.137891 5.939541 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348449 7.350287 9.046744 9.484214 10.919358 33 H 5.014033 6.459846 8.786268 8.610971 9.787367 34 H 2.967342 3.102828 4.351223 4.743592 6.085916 35 H 4.877096 5.313051 6.774166 6.362223 7.073197 36 H 1.084869 2.121855 4.471040 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718433 4.033937 2.669432 2.141462 42 H 2.762739 4.151786 6.481434 6.206896 7.346004 43 H 3.050944 4.061718 6.028473 6.063867 7.327123 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655723 12.788383 11.412775 33 H 11.072750 12.192592 12.176356 11.025965 9.778855 34 H 7.005851 8.283807 8.744238 8.033583 6.708500 35 H 8.162876 9.021125 8.927812 7.947458 6.962958 36 H 6.255243 7.311947 7.287599 6.188088 4.900800 37 H 2.916135 4.251984 5.292861 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728031 9.736740 8.631458 7.368805 43 H 8.446356 9.647109 9.872870 8.940238 7.632285 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136853 5.622689 6.053718 0.000000 35 H 10.050416 8.158399 6.985608 4.186687 0.000000 36 H 8.601268 6.922398 4.898852 3.975929 5.121001 37 H 6.633198 9.729430 9.759399 5.055985 7.586251 38 H 4.580810 11.775663 11.291988 6.888594 8.508612 39 H 2.671459 14.060660 13.174296 9.059530 9.920922 40 H 2.672927 13.270476 11.201638 8.650013 8.128260 41 H 4.597317 10.792741 8.889351 6.311387 6.307613 42 H 11.037771 5.196472 2.577770 4.780637 6.213936 43 H 11.225333 4.789991 3.559151 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249337 0.000000 39 H 8.315924 4.701402 2.453659 0.000000 40 H 6.497809 6.335629 4.948827 4.293529 0.000000 41 H 4.081680 4.784153 4.286893 4.948529 2.479366 42 H 2.505698 7.486134 8.872157 10.704132 8.879277 43 H 3.184677 6.905694 8.509015 10.529487 9.356947 41 42 43 41 H 0.000000 42 H 6.531934 0.000000 43 H 6.980906 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183537 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432166164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000038 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2154 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2222 211. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000644 0.000000097 -0.000000208 2 9 0.000000269 0.000001145 -0.000000206 3 9 0.000000760 -0.000000256 0.000000306 4 8 -0.000000402 -0.000000187 -0.000000188 5 1 -0.000000456 -0.000000142 -0.000000009 6 7 0.000000351 -0.000000490 0.000000113 7 7 -0.000000255 -0.000000234 -0.000000006 8 7 0.000000041 -0.000000450 0.000000213 9 7 -0.000000062 -0.000000092 -0.000000015 10 7 0.000000027 0.000000042 -0.000000030 11 6 -0.000000080 -0.000000369 0.000000009 12 6 0.000000412 -0.000000610 0.000000277 13 6 0.000000082 -0.000000605 0.000000138 14 6 -0.000000055 -0.000000106 0.000000102 15 6 0.000000261 0.000000069 -0.000000086 16 6 0.000000123 0.000000512 -0.000000042 17 6 0.000000352 0.000000839 0.000000019 18 6 0.000000778 0.000000649 0.000000074 19 6 0.000001008 0.000000431 0.000000158 20 6 0.000000614 0.000000070 0.000000119 21 6 0.000000067 -0.000000254 0.000000162 22 6 -0.000000238 -0.000000015 -0.000000070 23 6 -0.000000696 0.000000184 -0.000000234 24 6 -0.000000426 0.000000060 -0.000000132 25 6 -0.000000331 0.000000072 -0.000000088 26 6 -0.000000580 0.000000182 -0.000000210 27 6 -0.000000507 0.000000221 -0.000000151 28 6 -0.000000133 0.000000035 -0.000000054 29 6 0.000000114 -0.000000054 0.000000075 30 6 0.000000029 -0.000000064 0.000000026 31 6 -0.000000120 0.000000066 -0.000000067 32 1 -0.000000226 -0.000000163 -0.000000046 33 1 0.000000628 -0.000000695 0.000000329 34 1 -0.000000167 0.000000523 -0.000000171 35 1 0.000000924 0.000000969 0.000000035 36 1 0.000000258 -0.000000376 0.000000131 37 1 -0.000000958 0.000000260 -0.000000316 38 1 -0.000000843 0.000000239 -0.000000284 39 1 -0.000000708 0.000000257 -0.000000255 40 1 0.000000396 -0.000000149 0.000000134 41 1 0.000000260 -0.000000134 0.000000098 42 1 0.000000315 -0.000000672 0.000000240 43 1 -0.000000182 -0.000000805 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000029 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 87 DE= 2.96D-11 DEPred=-2.48D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00064 0.00236 0.00326 0.00807 Eigenvalues --- 0.01250 0.01455 0.01591 0.01629 0.01663 Eigenvalues --- 0.01839 0.01900 0.02010 0.02069 0.02107 Eigenvalues --- 0.02118 0.02168 0.02172 0.02184 0.02215 Eigenvalues --- 0.02233 0.02239 0.02253 0.02278 0.02386 Eigenvalues --- 0.02430 0.02519 0.02559 0.02571 0.02626 Eigenvalues --- 0.02894 0.03856 0.04434 0.05187 0.05611 Eigenvalues --- 0.05839 0.05969 0.06439 0.06663 0.07483 Eigenvalues --- 0.08232 0.08365 0.09261 0.10397 0.12280 Eigenvalues --- 0.13095 0.13959 0.14546 0.15796 0.15990 Eigenvalues --- 0.15999 0.16003 0.16017 0.16037 0.16047 Eigenvalues --- 0.16233 0.17471 0.18526 0.19491 0.21132 Eigenvalues --- 0.21881 0.22543 0.22599 0.22804 0.23416 Eigenvalues --- 0.23883 0.24142 0.24294 0.24483 0.24824 Eigenvalues --- 0.25006 0.25214 0.25907 0.27039 0.28178 Eigenvalues --- 0.28989 0.29527 0.30831 0.31723 0.32723 Eigenvalues --- 0.33019 0.33765 0.34385 0.34932 0.35031 Eigenvalues --- 0.35134 0.35338 0.35367 0.35435 0.35453 Eigenvalues --- 0.35477 0.35621 0.35654 0.35754 0.35872 Eigenvalues --- 0.35973 0.36221 0.36347 0.40210 0.41052 Eigenvalues --- 0.42368 0.42739 0.44944 0.46050 0.46344 Eigenvalues --- 0.46900 0.47805 0.48561 0.49060 0.49413 Eigenvalues --- 0.51256 0.51590 0.52279 0.52425 0.53585 Eigenvalues --- 0.54537 0.56307 0.57239 0.59300 0.60227 Eigenvalues --- 0.64834 0.67576 1.31746 Eigenvalue 1 is 8.96D-05 Eigenvector: D88 D76 D78 D80 D75 1 -0.33492 -0.33134 -0.28721 -0.28349 -0.22657 D82 D87 D77 D79 D93 1 0.19816 -0.19119 -0.18244 -0.17872 0.16847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.76285170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71537 0.28463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 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0.00000 -0.00000 0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14022 0.00000 -0.00000 0.00000 0.00000 3.14022 D94 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 -0.00000 0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.037505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674427 5.298325 7.287584 2 9 0 -1.138050 7.910623 3.752498 3 9 0 3.818714 9.714054 3.890309 4 8 0 3.131781 5.688416 4.876418 5 1 0 3.392919 5.428573 3.966921 6 7 0 5.361986 7.361399 0.982695 7 7 0 4.546635 5.968689 2.548561 8 7 0 5.013001 7.103271 3.124359 9 7 0 2.002974 7.549952 8.467925 10 7 0 -0.396980 9.351713 15.462517 11 6 0 4.776028 6.175414 1.265673 12 6 0 5.488607 7.918861 2.171538 13 6 0 4.923099 7.276413 4.564223 14 6 0 3.513667 7.003131 5.051566 15 6 0 2.371922 8.053208 4.904690 16 6 0 1.031616 7.535132 4.535069 17 6 0 0.075988 8.370264 4.094201 18 6 0 0.272305 9.802987 4.216054 19 6 0 1.549460 10.217262 4.189931 20 6 0 2.586995 9.407349 4.364603 21 6 0 3.010225 7.632032 6.282845 22 6 0 2.259052 6.940572 7.350213 23 6 0 1.041826 5.497508 8.870143 24 6 0 1.310595 6.747810 9.347475 25 6 0 0.937086 7.290384 10.666670 26 6 0 0.276763 6.508446 11.620274 27 6 0 -0.068598 7.033690 12.852575 28 6 0 0.244907 8.362052 13.155117 29 6 0 0.905500 9.152223 12.211213 30 6 0 1.246162 8.617268 10.980690 31 6 0 -0.110397 8.910298 14.432063 32 1 0 4.511004 5.444717 0.515169 33 1 0 5.902958 8.892649 2.386239 34 1 0 0.828068 6.477948 4.636212 35 1 0 -0.575424 10.420252 4.506613 36 1 0 3.610404 8.438028 6.691622 37 1 0 0.516743 4.688290 9.354598 38 1 0 0.028998 5.475466 11.404471 39 1 0 -0.579860 6.420396 13.585490 40 1 0 1.148270 10.182107 12.446415 41 1 0 1.757816 9.222436 10.243068 42 1 0 5.251709 8.282807 4.804682 43 1 0 5.584097 6.553579 5.049806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218329 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170709 4.307263 0.981273 0.000000 6 N 7.589861 7.086884 4.046096 4.788922 4.064315 7 N 5.581872 6.126680 4.044492 2.738482 1.906445 8 N 5.633502 6.235527 2.971394 2.934368 2.477740 9 N 2.563391 5.677268 5.379109 4.199815 5.166356 10 N 9.356827 11.821611 12.321500 11.744674 12.724114 11 C 6.830272 6.646169 4.508562 3.997274 3.125301 12 C 6.898485 6.812641 2.994233 4.224440 3.717102 13 C 4.677968 6.148060 2.759695 2.414129 2.472395 14 C 3.359901 4.914223 2.964907 1.380213 1.915794 15 C 3.708646 3.696996 2.424992 2.484034 2.968258 16 C 3.604559 2.336849 3.596016 2.817369 3.214986 17 C 4.710574 1.342356 3.981876 4.140295 4.435288 18 C 5.629584 2.405208 3.562448 5.053947 5.379201 19 C 5.814379 3.568562 2.343610 4.846178 5.136109 20 C 5.124517 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042306 4.700604 2.906752 3.875366 23 C 1.715912 6.063438 7.091481 4.511562 5.438196 24 C 2.544903 6.217054 6.698501 4.942608 5.918345 25 C 3.991264 7.245458 7.752227 6.396092 7.374556 26 C 4.710633 8.116015 9.087007 7.369068 8.333688 27 C 6.084304 9.204572 10.130042 8.698923 9.670230 28 C 6.771846 9.514495 10.021810 9.166200 10.145848 29 C 6.299674 8.790195 8.834020 8.411509 9.381959 30 C 4.983756 7.643989 7.621972 7.028218 7.998080 31 C 8.202166 10.775367 11.278852 10.592572 11.572157 32 H 7.343923 6.962241 5.486171 4.580627 3.628357 33 H 7.404243 7.239256 2.698334 4.914013 4.560557 34 H 3.022847 2.588267 4.469084 2.447070 2.850894 35 H 6.247380 2.680201 4.492994 6.022491 6.399678 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446411 6.671229 8.125255 5.281360 6.152029 38 H 4.437068 8.114474 9.422855 7.231049 8.163045 39 H 6.782660 9.960928 11.144154 9.495262 10.453877 40 H 7.123322 9.272061 8.975372 9.023992 9.976791 41 H 4.913297 7.227337 6.696756 6.570997 7.513786 42 H 5.279098 6.486496 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633964 6.149268 0.000000 10 N 15.709624 14.235674 13.658460 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606277 13 C 3.609320 2.432028 1.453021 4.882708 12.303776 14 C 4.483342 2.898642 2.443800 3.775277 11.366481 15 C 4.980074 3.824387 3.323742 3.617463 10.991844 16 C 5.603718 4.330740 4.245943 4.051063 11.169153 17 C 6.216193 5.305021 5.188445 4.849294 11.420400 18 C 6.505446 5.979320 5.563674 5.113687 11.275394 19 C 5.742619 5.452295 4.777918 5.061764 11.472096 20 C 4.829471 4.354605 3.568261 4.541834 11.492210 21 C 5.804793 4.367166 3.777134 2.407460 9.941465 22 C 7.095815 5.406797 5.046638 1.298538 8.870038 23 C 9.184211 7.243486 7.166781 2.301763 7.770743 24 C 9.314494 7.569954 7.249920 1.377109 6.862206 25 C 10.647261 8.982171 8.575229 2.457228 5.387853 26 C 11.821384 10.040872 9.745068 3.741903 4.827104 27 C 13.057286 11.340516 10.975686 4.876791 3.506118 28 C 13.242118 11.693249 11.177449 5.071496 2.591436 29 C 12.212573 10.805535 10.180407 4.217098 3.508166 30 C 10.884720 9.434452 8.843257 2.833004 4.829710 31 C 14.602451 13.098039 12.545068 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348443 14.522018 34 H 5.889405 4.294807 4.493372 4.148690 11.268014 35 H 7.551650 7.062993 6.644056 5.529806 11.009334 36 H 6.067868 4.913157 4.058845 2.554949 9.686204 37 H 10.035470 8.012589 8.053841 3.344276 7.738803 38 H 11.857948 9.953866 9.800525 4.101631 5.628009 39 H 13.965009 12.177798 11.881990 5.842636 3.485584 40 H 12.535099 11.281369 10.550645 4.846353 3.489157 41 H 10.109798 8.807373 8.109446 2.451211 5.648230 42 H 3.933032 3.307923 2.066827 4.950829 12.109488 43 H 4.152505 2.770315 2.082224 5.049826 12.329939 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610196 1.516141 0.000000 15 C 4.748503 4.147517 2.688463 1.558146 0.000000 16 C 5.153485 5.059476 3.900182 2.590438 1.483726 17 C 5.908326 5.761670 4.991183 3.821418 2.455346 18 C 6.492115 5.910989 5.304214 4.363910 2.818570 19 C 5.941259 4.987328 4.491116 3.864086 2.422902 20 C 4.984038 3.929947 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471400 1.576113 22 C 6.628896 6.181080 3.869325 2.619494 2.689104 23 C 8.498929 8.396912 6.063805 4.791495 4.901589 24 C 8.812059 8.385774 6.017399 4.834619 4.750665 25 C 10.215644 9.658084 7.288919 6.184713 5.986741 26 C 11.294780 10.882610 8.483281 7.339631 7.202434 27 C 12.588223 12.072722 9.678467 8.584247 8.376421 28 C 12.910125 12.179155 9.842131 8.843020 8.525792 29 C 11.985292 11.105004 8.839469 7.917176 7.532828 30 C 10.620930 9.802411 7.515903 6.549925 6.205100 31 C 14.307710 13.514891 11.197318 10.235470 9.882679 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047587 4.417632 34 H 5.199851 5.465480 4.172769 2.767811 2.221938 35 H 7.560449 6.962902 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756509 2.181300 2.207951 37 H 9.261952 9.314095 7.004430 5.732026 5.879289 38 H 11.216927 11.001116 8.601431 7.405138 7.374361 39 H 13.435901 13.013454 10.601819 9.482847 9.313183 40 H 12.418664 11.381297 9.209850 8.389564 7.931403 41 H 9.949250 8.987086 6.786406 5.912700 5.499319 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187089 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734286 4.059665 3.632842 2.647741 22 C 3.128120 4.172697 4.686527 4.607342 3.886696 23 C 4.790082 5.656429 6.386694 6.666195 6.162329 24 C 4.884358 5.635024 6.061653 6.220483 5.790627 25 C 6.137211 6.716023 6.954535 7.133706 6.849802 26 C 7.198890 7.755543 8.104104 8.401492 8.147734 27 C 8.404929 8.860951 9.076052 9.369880 9.205005 28 C 8.695282 9.062494 9.054496 9.247606 9.157028 29 C 7.845640 8.196672 8.046552 8.117263 8.028811 30 C 6.539348 6.989566 6.936471 6.983292 6.796666 31 C 10.057125 10.353635 10.262076 10.457750 10.434402 32 H 5.712755 6.406065 7.117418 6.712065 5.849992 33 H 5.494569 6.094554 5.990091 4.894982 3.895440 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720655 37 H 5.621162 6.436068 7.254276 7.636087 7.173250 38 H 7.241280 7.862703 8.394044 8.766186 8.459479 39 H 9.260108 9.711678 9.997722 10.355033 10.196843 40 H 8.343230 8.613480 8.285523 8.266300 8.245355 41 H 5.996300 6.431431 6.234476 6.137879 5.939536 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953611 3.761157 2.419309 30 C 5.113937 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350286 9.046744 9.484213 10.919357 33 H 5.014040 6.459852 8.786273 8.610977 9.787373 34 H 2.967343 3.102827 4.351222 4.743591 6.085915 35 H 4.877095 5.313049 6.774164 6.362220 7.073193 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402081 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206896 7.346004 43 H 3.050945 4.061719 6.028473 6.063868 7.327125 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255534 13.655721 12.788382 11.412774 33 H 11.072754 12.192596 12.176363 11.025973 9.778863 34 H 7.005854 8.283809 8.744237 8.033578 6.708494 35 H 8.162881 9.021128 8.927808 7.947446 6.962944 36 H 6.255243 7.311947 7.287600 6.188090 4.900803 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728029 9.736741 8.631461 7.368809 43 H 8.446353 9.647107 9.872872 8.940245 7.632292 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136851 5.622684 6.053731 0.000000 35 H 10.050411 8.158390 6.985627 4.186687 0.000000 36 H 8.601269 6.922396 4.898857 3.975929 5.120999 37 H 6.633197 9.729430 9.759404 5.055983 7.586249 38 H 4.580810 11.775662 11.291990 6.888600 8.508623 39 H 2.671459 14.060659 13.174300 9.059534 9.920931 40 H 2.672927 13.270475 11.201647 8.650006 8.128241 41 H 4.597317 10.792740 8.889360 6.311377 6.307590 42 H 11.037771 5.196472 2.577770 4.780638 6.213936 43 H 11.225335 4.789993 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619228 2.249338 0.000000 39 H 8.315922 4.701401 2.453660 0.000000 40 H 6.497812 6.335628 4.948827 4.293529 0.000000 41 H 4.081685 4.784153 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872152 10.704128 8.879282 43 H 3.184678 6.905694 8.509008 10.529483 9.356956 41 42 43 41 H 0.000000 42 H 6.531940 0.000000 43 H 6.980917 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183538 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2433284784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000005 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3324 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2860 2680. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000676 0.000000090 -0.000000199 2 9 0.000000260 0.000001149 -0.000000178 3 9 0.000000786 -0.000000233 0.000000271 4 8 -0.000000423 -0.000000107 -0.000000118 5 1 -0.000000422 -0.000000126 -0.000000063 6 7 0.000000261 -0.000000432 0.000000129 7 7 -0.000000128 -0.000000355 0.000000019 8 7 0.000000077 -0.000000488 0.000000118 9 7 -0.000000113 -0.000000088 -0.000000009 10 7 0.000000026 0.000000022 -0.000000103 11 6 -0.000000064 -0.000000331 0.000000073 12 6 0.000000353 -0.000000560 0.000000270 13 6 0.000000034 -0.000000599 0.000000142 14 6 -0.000000046 -0.000000216 0.000000023 15 6 0.000000251 0.000000059 0.000000061 16 6 0.000000104 0.000000503 -0.000000062 17 6 0.000000424 0.000000862 -0.000000081 18 6 0.000000766 0.000000689 0.000000058 19 6 0.000000831 0.000000430 0.000000142 20 6 0.000000701 0.000000056 0.000000183 21 6 0.000000079 -0.000000208 0.000000058 22 6 -0.000000208 -0.000000028 -0.000000040 23 6 -0.000000691 0.000000175 -0.000000220 24 6 -0.000000386 0.000000064 -0.000000117 25 6 -0.000000312 0.000000064 -0.000000093 26 6 -0.000000579 0.000000175 -0.000000250 27 6 -0.000000551 0.000000063 -0.000000210 28 6 -0.000000132 0.000000035 -0.000000108 29 6 0.000000206 0.000000012 -0.000000026 30 6 0.000000056 -0.000000105 -0.000000005 31 6 -0.000000162 0.000000175 0.000000218 32 1 -0.000000205 -0.000000172 -0.000000026 33 1 0.000000619 -0.000000681 0.000000323 34 1 -0.000000172 0.000000545 -0.000000167 35 1 0.000000955 0.000000945 0.000000050 36 1 0.000000248 -0.000000390 0.000000144 37 1 -0.000000954 0.000000271 -0.000000323 38 1 -0.000000896 0.000000272 -0.000000292 39 1 -0.000000766 0.000000265 -0.000000241 40 1 0.000000430 -0.000000130 0.000000169 41 1 0.000000285 -0.000000147 0.000000122 42 1 0.000000314 -0.000000712 0.000000233 43 1 -0.000000179 -0.000000815 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001149 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000046 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 88 DE= -3.23D-11 DEPred=-5.04D-12 R= 6.41D+00 Trust test= 6.41D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00010 0.00032 0.00282 0.00339 0.00795 Eigenvalues --- 0.01254 0.01461 0.01584 0.01645 0.01668 Eigenvalues --- 0.01839 0.01905 0.02007 0.02067 0.02106 Eigenvalues --- 0.02110 0.02168 0.02173 0.02185 0.02216 Eigenvalues --- 0.02233 0.02240 0.02253 0.02276 0.02385 Eigenvalues --- 0.02438 0.02521 0.02566 0.02569 0.02626 Eigenvalues --- 0.02914 0.03879 0.04430 0.05208 0.05632 Eigenvalues --- 0.05847 0.05953 0.06482 0.06656 0.07505 Eigenvalues --- 0.08259 0.08371 0.09267 0.10518 0.12378 Eigenvalues --- 0.13105 0.14115 0.14885 0.15792 0.15992 Eigenvalues --- 0.16000 0.16004 0.16016 0.16041 0.16047 Eigenvalues --- 0.16248 0.17535 0.18515 0.19562 0.21126 Eigenvalues --- 0.21958 0.22609 0.22690 0.22834 0.23459 Eigenvalues --- 0.23955 0.24172 0.24333 0.24490 0.24921 Eigenvalues --- 0.25046 0.25249 0.25923 0.27043 0.28234 Eigenvalues --- 0.29109 0.29508 0.30856 0.31768 0.32706 Eigenvalues --- 0.33096 0.33771 0.34386 0.34925 0.35052 Eigenvalues --- 0.35141 0.35336 0.35367 0.35444 0.35454 Eigenvalues --- 0.35477 0.35619 0.35646 0.35746 0.35875 Eigenvalues --- 0.35976 0.36227 0.36339 0.40504 0.41722 Eigenvalues --- 0.42443 0.42740 0.44911 0.46051 0.46347 Eigenvalues --- 0.46915 0.47861 0.48676 0.49111 0.49449 Eigenvalues --- 0.51295 0.51629 0.52396 0.52508 0.53618 Eigenvalues --- 0.54566 0.56351 0.57163 0.59267 0.60241 Eigenvalues --- 0.64830 0.67924 1.31840 Eigenvalue 1 is 9.71D-05 Eigenvector: D76 D78 D80 D88 D75 1 0.35859 0.31342 0.30258 0.27873 0.24612 D82 D77 D79 D93 D29 1 -0.20607 0.20094 0.19010 -0.17129 0.15853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.82857964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.00425 0.68825 0.30750 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 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0.00473 D91 0.00178 0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13699 -0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14022 0.00000 -0.00000 -0.00000 -0.00000 3.14022 D94 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 -0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13766 -0.00000 -0.00000 0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000003 0.000004 YES Predicted change in Energy=-3.244158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298325 7.287584 2 9 0 -1.138049 7.910627 3.752501 3 9 0 3.818716 9.714053 3.890311 4 8 0 3.131780 5.688416 4.876418 5 1 0 3.392918 5.428573 3.966921 6 7 0 5.361983 7.361400 0.982693 7 7 0 4.546634 5.968688 2.548560 8 7 0 5.013000 7.103270 3.124358 9 7 0 2.002976 7.549952 8.467926 10 7 0 -0.396985 9.351715 15.462514 11 6 0 4.776026 6.175414 1.265672 12 6 0 5.488606 7.918861 2.171537 13 6 0 4.923099 7.276411 4.564222 14 6 0 3.513668 7.003130 5.051566 15 6 0 2.371923 8.053208 4.904691 16 6 0 1.031617 7.535133 4.535071 17 6 0 0.075990 8.370267 4.094204 18 6 0 0.272307 9.802990 4.216057 19 6 0 1.549462 10.217263 4.189934 20 6 0 2.586997 9.407350 4.364605 21 6 0 3.010227 7.632031 6.282846 22 6 0 2.259053 6.940571 7.350213 23 6 0 1.041827 5.497508 8.870144 24 6 0 1.310597 6.747809 9.347475 25 6 0 0.937087 7.290383 10.666670 26 6 0 0.276768 6.508444 11.620276 27 6 0 -0.068595 7.033689 12.852576 28 6 0 0.244905 8.362053 13.155116 29 6 0 0.905495 9.152224 12.211210 30 6 0 1.246158 8.617269 10.980688 31 6 0 -0.110401 8.910299 14.432061 32 1 0 4.511001 5.444717 0.515167 33 1 0 5.902956 8.892649 2.386239 34 1 0 0.828068 6.477950 4.636213 35 1 0 -0.575421 10.420255 4.506617 36 1 0 3.610406 8.438026 6.691622 37 1 0 0.516744 4.688290 9.354598 38 1 0 0.029007 5.475463 11.404474 39 1 0 -0.579854 6.420394 13.585492 40 1 0 1.148261 10.182110 12.446411 41 1 0 1.757810 9.222438 10.243065 42 1 0 5.251711 8.282805 4.804681 43 1 0 5.584097 6.553576 5.049804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218329 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942960 4.201196 0.000000 5 H 3.741253 5.170709 4.307264 0.981273 0.000000 6 N 7.589861 7.086883 4.046096 4.788922 4.064315 7 N 5.581872 6.126681 4.044493 2.738482 1.906445 8 N 5.633502 6.235527 2.971395 2.934368 2.477740 9 N 2.563391 5.677267 5.379109 4.199815 5.166356 10 N 9.356827 11.821604 12.321498 11.744675 12.724114 11 C 6.830272 6.646170 4.508563 3.997274 3.125301 12 C 6.898485 6.812640 2.994233 4.224439 3.717102 13 C 4.677968 6.148060 2.759695 2.414129 2.472394 14 C 3.359901 4.914223 2.964907 1.380213 1.915794 15 C 3.708647 3.696996 2.424991 2.484034 2.968258 16 C 3.604559 2.336849 3.596016 2.817369 3.214986 17 C 4.710574 1.342356 3.981876 4.140294 4.435288 18 C 5.629585 2.405208 3.562448 5.053947 5.379201 19 C 5.814379 3.568563 2.343610 4.846179 5.136110 20 C 5.124517 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867079 3.273025 2.402177 3.219502 22 C 1.744329 5.042306 4.700604 2.906752 3.875365 23 C 1.715912 6.063437 7.091481 4.511562 5.438196 24 C 2.544903 6.217053 6.698500 4.942608 5.918345 25 C 3.991264 7.245455 7.752226 6.396092 7.374556 26 C 4.710633 8.116015 9.087006 7.369068 8.333688 27 C 6.084305 9.204571 10.130042 8.698923 9.670230 28 C 6.771846 9.514490 10.021809 9.166200 10.145848 29 C 6.299674 8.790188 8.834018 8.411510 9.381960 30 C 4.983756 7.643983 7.621971 7.028219 7.998080 31 C 8.202166 10.775361 11.278851 10.592572 11.572157 32 H 7.343923 6.962242 5.486172 4.580627 3.628357 33 H 7.404242 7.239254 2.698332 4.914012 4.560556 34 H 3.022847 2.588267 4.469084 2.447070 2.850894 35 H 6.247381 2.680200 4.492994 6.022491 6.399678 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446411 6.671228 8.125254 5.281360 6.152029 38 H 4.437069 8.114477 9.422855 7.231049 8.163045 39 H 6.782660 9.960928 11.144153 9.495262 10.453877 40 H 7.123322 9.272051 8.975370 9.023992 9.976791 41 H 4.913297 7.227328 6.696754 6.570998 7.513786 42 H 5.279098 6.486496 2.222166 3.351135 3.507648 43 H 4.676412 6.979386 3.801265 2.606228 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633964 6.149268 0.000000 10 N 15.709624 14.235675 13.658461 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206262 14.606277 13 C 3.609320 2.432028 1.453021 4.882709 12.303778 14 C 4.483342 2.898642 2.443800 3.775277 11.366481 15 C 4.980073 3.824388 3.323741 3.617462 10.991843 16 C 5.603717 4.330741 4.245943 4.051063 11.169149 17 C 6.216192 5.305022 5.188445 4.849293 11.420395 18 C 6.505444 5.979321 5.563674 5.113686 11.275389 19 C 5.742618 5.452296 4.777918 5.061763 11.472092 20 C 4.829470 4.354605 3.568261 4.541834 11.492208 21 C 5.804793 4.367167 3.777133 2.407461 9.941465 22 C 7.095814 5.406797 5.046638 1.298538 8.870038 23 C 9.184210 7.243486 7.166781 2.301763 7.770743 24 C 9.314494 7.569954 7.249920 1.377109 6.862206 25 C 10.647260 8.982172 8.575229 2.457228 5.387853 26 C 11.821384 10.040872 9.745067 3.741903 4.827104 27 C 13.057285 11.340516 10.975686 4.876791 3.506118 28 C 13.242117 11.693250 11.177450 5.071496 2.591436 29 C 12.212573 10.805536 10.180408 4.217099 3.508166 30 C 10.884719 9.434452 8.843258 2.833004 4.829710 31 C 14.602451 13.098040 12.545069 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348442 14.522017 34 H 5.889404 4.294808 4.493372 4.148689 11.268011 35 H 7.551649 7.062994 6.644056 5.529805 11.009328 36 H 6.067867 4.913157 4.058845 2.554949 9.686205 37 H 10.035470 8.012589 8.053841 3.344276 7.738803 38 H 11.857947 9.953865 9.800524 4.101631 5.628009 39 H 13.965008 12.177799 11.881989 5.842636 3.485584 40 H 12.535098 11.281370 10.550647 4.846354 3.489157 41 H 10.109798 8.807374 8.109447 2.451211 5.648230 42 H 3.933032 3.307923 2.066827 4.950829 12.109489 43 H 4.152505 2.770314 2.082224 5.049827 12.329942 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610195 1.516141 0.000000 15 C 4.748503 4.147516 2.688463 1.558145 0.000000 16 C 5.153485 5.059475 3.900182 2.590438 1.483725 17 C 5.908326 5.761669 4.991183 3.821418 2.455346 18 C 6.492115 5.910987 5.304214 4.363910 2.818570 19 C 5.941260 4.987327 4.491116 3.864087 2.422902 20 C 4.984039 3.929946 3.168299 2.666628 1.473652 21 C 5.514691 4.809105 2.595999 1.471400 1.576114 22 C 6.628896 6.181079 3.869325 2.619494 2.689104 23 C 8.498929 8.396911 6.063805 4.791495 4.901589 24 C 8.812059 8.385774 6.017400 4.834619 4.750664 25 C 10.215644 9.658084 7.288920 6.184713 5.986740 26 C 11.294780 10.882609 8.483281 7.339631 7.202434 27 C 12.588223 12.072721 9.678468 8.584247 8.376421 28 C 12.910125 12.179155 9.842133 8.843020 8.525791 29 C 11.985292 11.105004 8.839471 7.917176 7.532827 30 C 10.620930 9.802411 7.515905 6.549926 6.205099 31 C 14.307710 13.514891 11.197319 10.235470 9.882678 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047586 4.417630 34 H 5.199851 5.465479 4.172769 2.767811 2.221938 35 H 7.560449 6.962901 6.334098 5.356712 3.801080 36 H 5.993248 4.922228 2.756509 2.181300 2.207951 37 H 9.261952 9.314095 7.004430 5.732026 5.879289 38 H 11.216927 11.001115 8.601430 7.405138 7.374362 39 H 13.435901 13.013453 10.601819 9.482847 9.313183 40 H 12.418665 11.381297 9.209853 8.389565 7.931401 41 H 9.949250 8.987086 6.786408 5.912701 5.499316 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187090 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734286 4.059665 3.632842 2.647741 22 C 3.128120 4.172696 4.686527 4.607342 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884357 5.635023 6.061652 6.220483 5.790626 25 C 6.137210 6.716021 6.954533 7.133704 6.849801 26 C 7.198890 7.755543 8.104104 8.401492 8.147734 27 C 8.404928 8.860950 9.076051 9.369879 9.205004 28 C 8.695280 9.062490 9.054492 9.247604 9.157026 29 C 7.845636 8.196666 8.046546 8.117258 8.028808 30 C 6.539344 6.989561 6.936465 6.983288 6.796663 31 C 10.057122 10.353631 10.262071 10.457747 10.434400 32 H 5.712756 6.406065 7.117419 6.712065 5.849993 33 H 5.494567 6.094552 5.990088 4.894980 3.895437 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720655 37 H 5.621161 6.436067 7.254275 7.636086 7.173250 38 H 7.241282 7.862706 8.394047 8.766188 8.459480 39 H 9.260108 9.711678 9.997722 10.355034 10.196843 40 H 8.343225 8.613472 8.285515 8.266294 8.245351 41 H 5.996295 6.431424 6.234468 6.137873 5.939532 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953611 3.761157 2.419309 30 C 5.113937 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350286 9.046744 9.484213 10.919357 33 H 5.014039 6.459851 8.786272 8.610976 9.787372 34 H 2.967342 3.102827 4.351221 4.743590 6.085913 35 H 4.877095 5.313049 6.774164 6.362219 7.073191 36 H 1.084869 2.121855 4.471041 3.898655 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402081 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206896 7.346005 43 H 3.050945 4.061719 6.028473 6.063869 7.327126 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255535 13.655722 12.788382 11.412774 33 H 11.072753 12.192595 12.176362 11.025972 9.778863 34 H 7.005854 8.283808 8.744234 8.033574 6.708490 35 H 8.162881 9.021128 8.927803 7.947438 6.962938 36 H 6.255242 7.311947 7.287601 6.188092 4.900804 37 H 2.916135 4.251984 5.292860 5.313950 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728029 9.736742 8.631463 7.368811 43 H 8.446353 9.647108 9.872874 8.940248 7.632295 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136848 5.622685 6.053730 0.000000 35 H 10.050406 8.158391 6.985625 4.186687 0.000000 36 H 8.601270 6.922396 4.898856 3.975929 5.120999 37 H 6.633197 9.729430 9.759403 5.055982 7.586249 38 H 4.580810 11.775663 11.291989 6.888602 8.508627 39 H 2.671459 14.060659 13.174299 9.059533 9.920932 40 H 2.672927 13.270475 11.201648 8.650001 8.128230 41 H 4.597317 10.792740 8.889360 6.311372 6.307581 42 H 11.037773 5.196472 2.577770 4.780638 6.213936 43 H 11.225338 4.789993 3.559145 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619228 2.249338 0.000000 39 H 8.315922 4.701402 2.453659 0.000000 40 H 6.497814 6.335628 4.948827 4.293529 0.000000 41 H 4.081686 4.784153 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872151 10.704128 8.879285 43 H 3.184679 6.905694 8.509007 10.529483 9.356960 41 42 43 41 H 0.000000 42 H 6.531943 0.000000 43 H 6.980922 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183539 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434049738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2576 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000643 0.000000092 -0.000000207 2 9 0.000000323 0.000001167 -0.000000180 3 9 0.000000803 -0.000000250 0.000000269 4 8 -0.000000417 -0.000000092 -0.000000050 5 1 -0.000000418 -0.000000202 -0.000000167 6 7 0.000000340 -0.000000518 0.000000151 7 7 -0.000000223 -0.000000233 0.000000050 8 7 0.000000066 -0.000000513 0.000000175 9 7 -0.000000123 -0.000000102 0.000000005 10 7 0.000000074 -0.000000005 -0.000000099 11 6 -0.000000069 -0.000000323 -0.000000005 12 6 0.000000377 -0.000000560 0.000000287 13 6 0.000000018 -0.000000604 0.000000107 14 6 -0.000000007 -0.000000191 0.000000037 15 6 0.000000196 0.000000067 0.000000116 16 6 0.000000108 0.000000488 -0.000000069 17 6 0.000000394 0.000000884 -0.000000079 18 6 0.000000727 0.000000689 0.000000060 19 6 0.000000784 0.000000372 0.000000149 20 6 0.000000758 0.000000100 0.000000162 21 6 0.000000069 -0.000000190 0.000000052 22 6 -0.000000252 -0.000000033 -0.000000027 23 6 -0.000000707 0.000000181 -0.000000180 24 6 -0.000000399 0.000000092 -0.000000133 25 6 -0.000000344 0.000000048 -0.000000116 26 6 -0.000000586 0.000000194 -0.000000300 27 6 -0.000000604 -0.000000130 -0.000000308 28 6 -0.000000096 0.000000009 -0.000000209 29 6 0.000000323 0.000000065 -0.000000172 30 6 0.000000077 -0.000000127 -0.000000044 31 6 -0.000000270 0.000000323 0.000000528 32 1 -0.000000211 -0.000000180 -0.000000034 33 1 0.000000648 -0.000000686 0.000000311 34 1 -0.000000172 0.000000543 -0.000000169 35 1 0.000000970 0.000000939 0.000000038 36 1 0.000000253 -0.000000385 0.000000144 37 1 -0.000000947 0.000000273 -0.000000321 38 1 -0.000000900 0.000000285 -0.000000290 39 1 -0.000000792 0.000000259 -0.000000195 40 1 0.000000450 -0.000000091 0.000000208 41 1 0.000000291 -0.000000154 0.000000143 42 1 0.000000314 -0.000000698 0.000000230 43 1 -0.000000184 -0.000000803 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000080 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 89 DE= 4.37D-11 DEPred=-3.24D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00004 0.00058 0.00217 0.00369 0.00773 Eigenvalues --- 0.01279 0.01456 0.01574 0.01625 0.01659 Eigenvalues --- 0.01838 0.01898 0.02004 0.02071 0.02107 Eigenvalues --- 0.02115 0.02166 0.02173 0.02182 0.02216 Eigenvalues --- 0.02219 0.02233 0.02246 0.02256 0.02390 Eigenvalues --- 0.02438 0.02519 0.02556 0.02565 0.02628 Eigenvalues --- 0.02906 0.03891 0.04379 0.05222 0.05647 Eigenvalues --- 0.05858 0.05935 0.06486 0.06643 0.07523 Eigenvalues --- 0.08232 0.08387 0.09272 0.10410 0.11991 Eigenvalues --- 0.13083 0.14260 0.14876 0.15789 0.15992 Eigenvalues --- 0.15999 0.16004 0.16017 0.16041 0.16049 Eigenvalues --- 0.16256 0.17444 0.18574 0.19567 0.21128 Eigenvalues --- 0.21919 0.22569 0.22732 0.22845 0.23481 Eigenvalues --- 0.23905 0.24129 0.24334 0.24482 0.24957 Eigenvalues --- 0.25106 0.25373 0.25918 0.27032 0.28233 Eigenvalues --- 0.29151 0.29522 0.30839 0.31764 0.32711 Eigenvalues --- 0.33022 0.33784 0.34387 0.34881 0.35000 Eigenvalues --- 0.35131 0.35337 0.35368 0.35425 0.35453 Eigenvalues --- 0.35477 0.35617 0.35643 0.35754 0.35875 Eigenvalues --- 0.35979 0.36213 0.36363 0.39928 0.41418 Eigenvalues --- 0.42460 0.42739 0.44564 0.46060 0.46399 Eigenvalues --- 0.46923 0.47909 0.48672 0.49064 0.49404 Eigenvalues --- 0.51260 0.51563 0.52383 0.52625 0.53712 Eigenvalues --- 0.54579 0.56347 0.57037 0.59255 0.60271 Eigenvalues --- 0.64836 0.67634 1.31294 Eigenvalue 1 is 3.97D-05 Eigenvector: D88 D87 D86 D85 D76 1 -0.51892 -0.43238 -0.39083 -0.30429 -0.15398 D82 D93 D78 D80 D89 1 0.12687 0.11580 -0.11438 -0.10760 -0.10429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.60109389D-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: -0.90006 1.90006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026380 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00001 0.00001 3.29631 R2 3.24260 0.00000 0.00000 -0.00001 -0.00001 3.24259 R3 2.53669 -0.00000 -0.00000 0.00001 0.00001 2.53670 R4 2.56067 0.00000 0.00000 -0.00001 -0.00001 2.56066 R5 1.85434 0.00000 0.00000 -0.00002 -0.00002 1.85431 R6 2.60822 0.00000 0.00000 -0.00001 -0.00001 2.60821 R7 2.55636 -0.00000 -0.00000 0.00001 0.00001 2.55637 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00001 -0.00001 2.49354 R11 2.53481 0.00000 0.00000 -0.00001 -0.00001 2.53480 R12 2.74581 -0.00000 -0.00000 0.00001 0.00001 2.74582 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18654 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00002 -0.00002 2.94445 R22 2.78054 -0.00000 0.00000 -0.00001 -0.00001 2.78054 R23 2.80383 0.00000 0.00000 0.00001 0.00001 2.80384 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00001 0.00000 2.97843 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53887 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00002 0.00002 2.74245 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00001 0.00001 2.05633 R31 2.50910 0.00000 -0.00000 0.00000 0.00000 2.50911 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05010 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 0.00000 0.00000 2.78642 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64207 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00001 -0.00001 2.64180 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00001 -0.00001 2.71055 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55195 A2 1.87153 0.00000 0.00000 -0.00004 -0.00004 1.87149 A3 1.79625 0.00000 0.00000 -0.00001 -0.00001 1.79624 A4 1.79477 0.00000 0.00000 -0.00002 -0.00002 1.79476 A5 1.90634 -0.00000 -0.00000 0.00001 0.00001 1.90635 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00002 -0.00002 2.28284 A8 1.95579 0.00000 -0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 0.00002 0.00002 1.99988 A10 2.15777 0.00000 0.00000 -0.00001 -0.00001 2.15776 A11 2.12555 0.00000 -0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 -0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 0.00001 0.00001 2.21070 A14 2.14496 0.00000 0.00000 -0.00001 -0.00001 2.14496 A15 1.93325 0.00000 0.00000 -0.00000 -0.00000 1.93324 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 0.00001 0.00001 1.87562 A20 1.90872 0.00000 -0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 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0.00002 0.00002 3.06645 D55 -2.46765 0.00000 0.00000 -0.00001 -0.00001 -2.46766 D56 0.51697 -0.00000 0.00000 -0.00002 -0.00002 0.51695 D57 1.25108 -0.00000 0.00000 0.00004 0.00004 1.25112 D58 -2.04749 -0.00000 0.00000 0.00003 0.00003 -2.04745 D59 -0.19821 -0.00000 -0.00000 0.00001 0.00001 -0.19820 D60 -2.55589 -0.00000 -0.00000 0.00002 0.00002 -2.55588 D61 2.32004 -0.00000 0.00000 -0.00003 -0.00003 2.32000 D62 -0.03765 -0.00000 0.00000 -0.00003 -0.00002 -0.03767 D63 3.13711 -0.00000 -0.00000 0.00002 0.00002 3.13714 D64 -0.20000 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 -0.00000 0.00001 0.00001 -0.01777 D66 2.92828 0.00000 0.00000 -0.00002 -0.00002 2.92827 D67 -2.83188 0.00000 0.00000 -0.00004 -0.00004 -2.83192 D68 0.50987 0.00000 0.00000 -0.00002 -0.00002 0.50985 D69 0.50106 0.00000 0.00000 -0.00002 -0.00002 0.50104 D70 -2.44038 0.00000 0.00000 0.00001 0.00001 -2.44037 D71 -0.27417 0.00000 -0.00000 0.00002 0.00002 -0.27415 D72 2.65291 0.00000 -0.00000 -0.00001 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0.00002 0.00002 0.00475 D91 0.00178 -0.00000 -0.00000 -0.00001 -0.00001 0.00177 D92 -3.13699 -0.00000 -0.00000 -0.00005 -0.00005 -3.13704 D93 3.14022 0.00000 0.00000 -0.00007 -0.00007 3.14015 D94 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00087 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 0.00005 0.00005 3.14092 D97 -0.00115 -0.00000 -0.00000 0.00002 0.00002 -0.00113 D98 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14131 D99 3.13766 -0.00000 0.00000 0.00006 0.00006 3.13772 D100 -0.00248 0.00000 0.00000 0.00003 0.00003 -0.00245 D101 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D102 -3.14071 0.00000 0.00000 -0.00006 -0.00006 -3.14076 D103 3.14011 0.00000 0.00000 0.00002 0.00002 3.14013 D104 -0.00056 0.00000 0.00000 -0.00002 -0.00002 -0.00058 D105 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D106 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14155 D107 3.14124 -0.00000 -0.00000 0.00004 0.00004 3.14128 D108 -0.00095 -0.00000 -0.00000 0.00002 0.00002 -0.00094 D109 0.00008 -0.00000 -0.00000 0.00001 0.00001 0.00009 D110 3.14114 0.00000 0.00000 -0.00004 -0.00004 3.14110 D111 -3.14091 -0.00000 -0.00000 0.00003 0.00003 -3.14088 D112 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001283 0.000006 NO RMS Displacement 0.000264 0.000004 NO Predicted change in Energy=-1.592346D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674752 5.298195 7.287670 2 9 0 -1.138100 7.910645 3.753032 3 9 0 3.818698 9.714059 3.890303 4 8 0 3.131841 5.688381 4.876355 5 1 0 3.392945 5.428605 3.966842 6 7 0 5.361678 7.361532 0.982520 7 7 0 4.546615 5.968660 2.548411 8 7 0 5.012943 7.103261 3.124204 9 7 0 2.003218 7.549858 8.467971 10 7 0 -0.397664 9.351988 15.462143 11 6 0 4.775856 6.175476 1.265515 12 6 0 5.488378 7.918940 2.171380 13 6 0 4.923159 7.276352 4.564086 14 6 0 3.513762 7.003074 5.051530 15 6 0 2.372031 8.053171 4.904787 16 6 0 1.031671 7.535122 4.535309 17 6 0 0.075996 8.370268 4.094577 18 6 0 0.272341 9.802994 4.216448 19 6 0 1.549495 10.217264 4.190206 20 6 0 2.587042 9.407334 4.364733 21 6 0 3.010448 7.631939 6.282876 22 6 0 2.259335 6.940461 7.350275 23 6 0 1.042146 5.497389 8.870220 24 6 0 1.310854 6.747711 9.347531 25 6 0 0.937223 7.290337 10.666672 26 6 0 0.276627 6.508502 11.620170 27 6 0 -0.068906 7.033818 12.852394 28 6 0 0.244675 8.362154 13.154953 29 6 0 0.905534 9.152227 12.211155 30 6 0 1.246381 8.617195 10.980716 31 6 0 -0.110868 8.910494 14.431786 32 1 0 4.510809 5.444800 0.515000 33 1 0 5.902662 8.892751 2.386096 34 1 0 0.828124 6.477940 4.636462 35 1 0 -0.575356 10.420249 4.507136 36 1 0 3.610673 8.437908 6.691635 37 1 0 0.517085 4.688162 9.354682 38 1 0 0.028742 5.475557 11.404338 39 1 0 -0.580390 6.420605 13.585219 40 1 0 1.148343 10.182101 12.446361 41 1 0 1.758208 9.222300 10.243162 42 1 0 5.251803 8.282729 4.804555 43 1 0 5.584189 6.553489 5.049584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218304 0.000000 3 F 5.969796 5.276457 0.000000 4 O 2.844256 4.942946 4.201209 0.000000 5 H 3.741268 5.170745 4.307231 0.981260 0.000000 6 N 7.589841 7.086916 4.046032 4.788899 4.064270 7 N 5.581908 6.126859 4.044571 2.738515 1.906453 8 N 5.633492 6.235593 2.971430 2.934359 2.477681 9 N 2.563394 5.677033 5.379105 4.199833 5.166355 10 N 9.356825 11.820703 12.321375 11.744716 12.724135 11 C 6.830287 6.646310 4.508574 3.997275 3.125288 12 C 6.898440 6.812629 2.994158 4.224399 3.717027 13 C 4.677944 6.148089 2.759753 2.414121 2.472331 14 C 3.359895 4.914225 2.964941 1.380206 1.915749 15 C 3.708668 3.697009 2.424989 2.484020 2.968224 16 C 3.604564 2.336854 3.596014 2.817353 3.214993 17 C 4.710572 1.342363 3.981873 4.140276 4.435295 18 C 5.629599 2.405220 3.562433 5.053935 5.379196 19 C 5.814398 3.568583 2.343595 4.846174 5.136093 20 C 5.124535 4.060904 1.355043 3.793307 4.078980 21 C 2.870550 4.867057 3.273056 2.402178 3.219472 22 C 1.744333 5.042220 4.700624 2.906760 3.875358 23 C 1.715907 6.063241 7.091482 4.511571 5.438208 24 C 2.544906 6.216769 6.698495 4.942630 5.918357 25 C 3.991270 7.245010 7.752193 6.396123 7.374574 26 C 4.710643 8.115376 9.086953 7.369118 8.333729 27 C 6.084316 9.203826 10.129967 8.698977 9.670272 28 C 6.771852 9.513782 10.021727 9.166241 10.145871 29 C 6.299681 8.789643 8.833955 8.411538 9.381966 30 C 4.983759 7.643585 7.621934 7.028239 7.998079 31 C 8.202167 10.774539 11.278743 10.592612 11.572178 32 H 7.343962 6.962429 5.486189 4.580644 3.628374 33 H 7.404153 7.239156 2.698165 4.913942 4.560455 34 H 3.022826 2.588268 4.469089 2.447052 2.850930 35 H 6.247383 2.680199 4.492983 6.022476 6.399675 36 H 3.736422 5.609300 3.085336 3.329328 4.065440 37 H 2.446400 6.671021 8.125252 5.281363 6.152044 38 H 4.437090 8.113795 9.422812 7.231119 8.163113 39 H 6.782669 9.960079 11.144066 9.495322 10.453929 40 H 7.123324 9.271532 8.975298 9.024011 9.976783 41 H 4.913298 7.227090 6.696734 6.571002 7.513765 42 H 5.279072 6.486526 2.222241 3.351125 3.507584 43 H 4.676375 6.979405 3.801329 2.606229 2.690585 6 7 8 9 10 6 N 0.000000 7 N 2.248651 0.000000 8 N 2.185207 1.355108 0.000000 9 N 8.206503 6.634022 6.149288 0.000000 10 N 15.709597 14.235775 13.658558 7.611199 0.000000 11 C 1.352775 1.319525 2.090865 7.839121 15.440201 12 C 1.319146 2.198331 1.341359 7.206221 14.606283 13 C 3.609317 2.432034 1.453025 4.882743 12.303946 14 C 4.483316 2.898689 2.443801 3.775287 11.366509 15 C 4.980014 3.824462 3.323736 3.617406 10.991629 16 C 5.603695 4.330866 4.245968 4.050919 11.168693 17 C 6.216179 5.305165 5.188484 4.849106 11.419706 18 C 6.505412 5.979455 5.563709 5.113512 11.274661 19 C 5.742577 5.452417 4.777954 5.061640 11.471561 20 C 4.829418 4.354702 3.568285 4.541765 11.491912 21 C 5.804755 4.367212 3.777128 2.407465 9.941466 22 C 7.095783 5.406843 5.046636 1.298539 8.870035 23 C 9.184182 7.243527 7.166782 2.301759 7.770742 24 C 9.314470 7.570013 7.249943 1.377110 6.862200 25 C 10.647238 8.982244 8.575273 2.457230 5.387845 26 C 11.821379 10.040968 9.745146 3.741911 4.827095 27 C 13.057280 11.340621 10.975778 4.876799 3.506107 28 C 13.242095 11.693341 11.177527 5.071498 2.591428 29 C 12.212537 10.805610 10.180459 4.217099 3.508155 30 C 10.884681 9.434514 8.843289 2.833001 4.829700 31 C 14.602424 13.098135 12.545156 6.472076 1.157068 32 H 2.148584 2.100112 3.132184 8.600525 16.210378 33 H 2.146468 3.227308 2.130418 7.348349 14.521984 34 H 5.889409 4.294939 4.493402 4.148532 11.267568 35 H 7.551625 7.063132 6.644095 5.529594 11.008403 36 H 6.067833 4.913194 4.058843 2.554978 9.686286 37 H 10.035441 8.012622 8.053837 3.344272 7.738807 38 H 11.857968 9.953983 9.800627 4.101650 5.627995 39 H 13.965011 12.177913 11.882097 5.842642 3.485577 40 H 12.535049 11.281434 10.550687 4.846349 3.489150 41 H 10.109744 8.807416 8.109450 2.451202 5.648219 42 H 3.933018 3.307929 2.066828 4.950861 12.109665 43 H 4.152524 2.770281 2.082226 5.049898 12.330270 11 12 13 14 15 11 C 0.000000 12 C 2.089963 0.000000 13 C 3.480545 2.541148 0.000000 14 C 4.075746 3.610150 1.516140 0.000000 15 C 4.748518 4.147427 2.688453 1.558136 0.000000 16 C 5.153553 5.059418 3.900188 2.590431 1.483729 17 C 5.908417 5.761620 4.991200 3.821415 2.455354 18 C 6.492191 5.910923 5.304233 4.363912 2.818580 19 C 5.941319 4.987259 4.491143 3.864097 2.422910 20 C 4.984071 3.929869 3.168323 2.666640 1.473650 21 C 5.514695 4.809044 2.595986 1.471398 1.576116 22 C 6.628905 6.181027 3.869319 2.619492 2.689095 23 C 8.498938 8.396866 6.063808 4.791490 4.901558 24 C 8.812075 8.385739 6.017437 4.834629 4.750609 25 C 10.215663 9.658061 7.288994 6.184731 5.986644 26 C 11.294815 10.882616 8.483406 7.339665 7.202297 27 C 12.588258 12.072735 9.678615 8.584285 8.376259 28 C 12.910147 12.179152 9.842265 8.843048 8.525629 29 C 11.985303 11.104979 8.839564 7.917194 7.532699 30 C 10.620937 9.802372 7.515963 6.549935 6.205007 31 C 14.307728 13.514891 11.197470 10.235497 9.882484 32 H 1.080468 3.133784 4.463150 4.899227 5.536082 33 H 3.147853 1.079835 2.883715 4.047500 4.417472 34 H 5.199939 5.465444 4.172770 2.767797 2.221937 35 H 7.560534 6.962843 6.334114 5.356710 3.801089 36 H 5.993248 4.922175 2.756501 2.181304 2.207959 37 H 9.261957 9.314049 7.004428 5.732016 5.879258 38 H 11.216983 11.001148 8.601583 7.405190 7.374229 39 H 13.435943 13.013481 10.601990 9.482890 9.312999 40 H 12.418664 11.381258 9.209934 8.389574 7.931273 41 H 9.949245 8.987022 6.786422 5.912696 5.499262 42 H 4.146305 2.668693 1.085647 2.172395 2.890645 43 H 3.887863 3.187114 1.093252 2.118678 3.547953 16 17 18 19 20 16 C 0.000000 17 C 1.343513 0.000000 18 C 2.412779 1.451244 0.000000 19 C 2.753384 2.364686 1.342919 0.000000 20 C 2.439969 2.730172 2.352951 1.327761 0.000000 21 C 2.641765 3.734272 4.059660 3.632845 2.647749 22 C 3.128069 4.172635 4.686482 4.607315 3.886684 23 C 4.789981 5.656292 6.386582 6.666121 6.162288 24 C 4.884202 5.634810 6.061458 6.220350 5.790554 25 C 6.136974 6.715682 6.954200 7.133470 6.849672 26 C 7.198562 7.755061 8.103629 8.401160 8.147553 27 C 8.404551 8.860387 9.075481 9.369475 9.204783 28 C 8.694918 9.061949 9.053930 9.247198 9.156803 29 C 7.845352 8.196245 8.046103 8.116934 8.028630 30 C 6.539132 6.989254 6.936151 6.983060 6.796537 31 C 10.056704 10.353001 10.261410 10.457266 10.434132 32 H 5.712857 6.406193 7.117527 6.712148 5.850043 33 H 5.494436 6.094418 5.989929 4.894815 3.895271 34 H 1.081341 2.107188 3.397248 3.834328 3.427678 35 H 3.302619 2.190180 1.088160 2.157925 3.323708 36 H 3.480807 4.386710 4.374297 3.697528 2.720677 37 H 5.621061 6.435927 7.254161 7.636011 7.173207 38 H 7.240941 7.862200 8.393558 8.765853 8.459303 39 H 9.259684 9.711040 9.997079 10.354579 10.196594 40 H 8.342952 8.613069 8.285081 8.265970 8.245170 41 H 5.996165 6.431243 6.234283 6.137735 5.939455 42 H 4.294289 5.225008 5.239477 4.222196 2.925600 43 H 4.685456 5.878173 6.282447 5.517295 4.194800 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889070 2.423684 0.000000 24 C 3.614220 2.219414 1.365040 0.000000 25 C 4.861339 3.587322 2.540258 1.474509 0.000000 26 C 6.101032 4.727550 3.028298 2.508334 1.398862 27 C 7.280023 5.975177 4.410528 3.777521 2.419810 28 C 7.443665 6.306691 5.215532 4.270788 2.796418 29 C 6.471973 5.509341 4.953620 3.761161 2.419311 30 C 5.113938 4.125241 3.772147 2.483228 1.398125 31 C 8.819413 7.723126 6.626442 5.705136 4.230778 32 H 6.348469 7.350315 9.046773 9.484244 10.919385 33 H 5.013925 6.459748 8.786181 8.610892 9.787300 34 H 2.967311 3.102752 4.351091 4.743413 6.085665 35 H 4.877081 5.312988 6.774022 6.361977 7.072774 36 H 1.084868 2.121854 4.471042 3.898681 4.925969 37 H 4.931397 3.482231 1.079463 2.207230 2.944343 38 H 6.306340 4.853547 2.729325 2.737270 2.159379 39 H 8.227130 6.870867 5.071110 4.652076 3.402573 40 H 6.925266 6.141060 5.894623 4.628628 3.402082 41 H 4.447607 3.718428 4.033940 2.669432 2.141461 42 H 2.762722 4.151775 6.481433 6.206931 7.346078 43 H 3.050935 4.061721 6.028496 6.063947 7.327272 26 27 28 29 30 26 C 0.000000 27 C 1.383375 0.000000 28 C 2.406784 1.397981 0.000000 29 C 2.781021 2.418342 1.397034 0.000000 30 C 2.407470 2.782129 2.407440 1.384347 0.000000 31 C 3.718185 2.453191 1.434360 2.454120 3.719951 32 H 11.932501 13.255568 13.655741 12.788397 11.412791 33 H 11.072716 12.192566 12.176314 11.025897 9.778771 34 H 7.005516 8.283429 8.743875 8.033292 6.708271 35 H 8.162285 9.020407 8.927091 7.946876 6.962541 36 H 6.255312 7.312026 7.287672 6.188145 4.900840 37 H 2.916144 4.251998 5.292872 5.313965 4.314298 38 H 1.083976 2.129456 3.382857 3.864922 3.395879 39 H 2.145605 1.083826 2.153016 3.399674 3.865946 40 H 3.864947 3.399741 2.151958 1.083936 2.146312 41 H 3.384662 3.864698 3.392515 2.145918 1.082638 42 H 8.622811 9.728178 9.736878 8.631559 7.368869 43 H 8.446587 9.647386 9.873129 8.940434 7.632417 31 32 33 34 35 31 C 0.000000 32 H 15.068108 0.000000 33 H 13.463339 4.162526 0.000000 34 H 10.136438 5.622811 6.053627 0.000000 35 H 10.049567 8.158512 6.985469 4.186680 0.000000 36 H 8.601345 6.922410 4.898751 3.975901 5.120992 37 H 6.633204 9.729456 9.759313 5.055852 7.586103 38 H 4.580799 11.775719 11.291981 6.888245 8.508015 39 H 2.671455 14.060695 13.174287 9.059108 9.920120 40 H 2.672921 13.270478 11.201558 8.649732 8.127678 41 H 4.597308 10.792750 8.889239 6.311232 6.307345 42 H 11.037930 5.196460 2.577729 4.780634 6.213955 43 H 11.225633 4.789968 3.559177 4.774572 7.292879 36 37 38 39 40 36 H 0.000000 37 H 5.542806 0.000000 38 H 6.619314 2.249347 0.000000 39 H 8.316010 4.701410 2.453650 0.000000 40 H 6.497857 6.335640 4.948825 4.293526 0.000000 41 H 4.081695 4.784160 4.286894 4.948523 2.479363 42 H 2.505685 7.486129 8.872301 10.704301 8.879369 43 H 3.184671 6.905711 8.509278 10.529803 9.357129 41 42 43 41 H 0.000000 42 H 6.531955 0.000000 43 H 6.980969 1.777862 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183651 0.0636797 0.0615122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2514667803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000362 -0.000221 0.000155 Rot= 1.000000 0.000005 0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3059 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 0.000002700 0.000001709 -0.000000781 2 9 0.000006159 0.000003337 0.000000473 3 9 0.000006285 -0.000002057 0.000000305 4 8 -0.000001136 0.000000187 0.000004691 5 1 -0.000000252 -0.000010534 -0.000009930 6 7 -0.000000894 -0.000006353 0.000003624 7 7 -0.000000009 0.000004744 0.000002790 8 7 0.000001662 0.000001230 0.000011501 9 7 0.000002305 -0.000001531 -0.000000583 10 7 -0.000000713 0.000002093 0.000005199 11 6 -0.000000317 0.000000377 -0.000011213 12 6 0.000000257 0.000000818 -0.000001937 13 6 -0.000000001 -0.000002264 -0.000003913 14 6 0.000004283 0.000005855 0.000004068 15 6 -0.000007053 0.000002029 0.000001736 16 6 0.000001996 -0.000001673 -0.000000292 17 6 -0.000003409 0.000006004 -0.000000070 18 6 -0.000001921 -0.000002050 0.000002236 19 6 -0.000002040 -0.000002183 0.000000555 20 6 -0.000000308 0.000001963 -0.000001447 21 6 -0.000000556 -0.000001335 0.000002590 22 6 -0.000005216 0.000000797 0.000000240 23 6 -0.000002655 -0.000001017 0.000002504 24 6 -0.000001645 0.000002408 -0.000002333 25 6 -0.000002343 -0.000001500 -0.000001523 26 6 -0.000000368 0.000000176 0.000001875 27 6 -0.000000831 -0.000002724 -0.000003683 28 6 0.000000669 0.000001655 -0.000001154 29 6 0.000000359 -0.000002109 -0.000002972 30 6 0.000000094 0.000003156 -0.000000403 31 6 0.000000031 -0.000000793 -0.000000876 32 1 -0.000000085 -0.000001420 -0.000000766 33 1 0.000000920 -0.000000130 -0.000000308 34 1 -0.000000283 0.000000142 -0.000000626 35 1 0.000002957 -0.000000049 -0.000001420 36 1 0.000001134 0.000000486 -0.000000564 37 1 -0.000001080 -0.000000332 0.000000622 38 1 0.000000319 -0.000000180 -0.000000647 39 1 -0.000001081 -0.000000124 0.000000665 40 1 0.000001180 0.000000684 0.000000736 41 1 0.000001054 -0.000000821 0.000000698 42 1 0.000000626 0.000001511 0.000000288 43 1 -0.000000795 -0.000000179 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011501 RMS 0.000002941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014731 RMS 0.000002161 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 2.91D-09 DEPred=-1.59D-10 R=-1.83D+01 Trust test=-1.83D+01 RLast= 6.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00136 0.00295 0.00730 0.00914 Eigenvalues --- 0.01314 0.01516 0.01589 0.01656 0.01826 Eigenvalues --- 0.01889 0.01941 0.02017 0.02070 0.02098 Eigenvalues --- 0.02122 0.02163 0.02173 0.02183 0.02210 Eigenvalues --- 0.02222 0.02234 0.02255 0.02287 0.02386 Eigenvalues --- 0.02475 0.02547 0.02554 0.02618 0.02700 Eigenvalues --- 0.02890 0.03904 0.04370 0.05253 0.05707 Eigenvalues --- 0.05869 0.05938 0.06387 0.06693 0.07541 Eigenvalues --- 0.08230 0.08541 0.09271 0.10349 0.11671 Eigenvalues --- 0.13155 0.14665 0.15627 0.15801 0.15996 Eigenvalues --- 0.16000 0.16005 0.16023 0.16048 0.16059 Eigenvalues --- 0.16491 0.17607 0.19537 0.20263 0.21128 Eigenvalues --- 0.21982 0.22508 0.22720 0.23011 0.23844 Eigenvalues --- 0.23977 0.24104 0.24464 0.24489 0.24990 Eigenvalues --- 0.25098 0.25849 0.26264 0.27029 0.28240 Eigenvalues --- 0.29434 0.30395 0.30788 0.32024 0.32785 Eigenvalues --- 0.33124 0.34344 0.34548 0.34958 0.35033 Eigenvalues --- 0.35292 0.35352 0.35368 0.35422 0.35454 Eigenvalues --- 0.35477 0.35628 0.35645 0.35764 0.35885 Eigenvalues --- 0.36002 0.36194 0.36750 0.40200 0.42168 Eigenvalues --- 0.42499 0.42745 0.44973 0.46100 0.46614 Eigenvalues --- 0.46934 0.48096 0.48983 0.49153 0.49603 Eigenvalues --- 0.51358 0.51605 0.52509 0.52971 0.54579 Eigenvalues --- 0.54972 0.56690 0.56828 0.59310 0.60785 Eigenvalues --- 0.64897 0.68322 1.31315 Eigenvalue 1 is 6.12D-06 Eigenvector: D88 D87 D86 D85 D24 1 0.50773 0.49454 0.46522 0.45203 0.07012 D90 D25 D83 D23 D92 1 0.06831 0.06776 0.06531 0.06375 0.05522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.18847638D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38383 0.61617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00155670 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29631 -0.00000 -0.00001 -0.00003 -0.00004 3.29628 R2 3.24259 0.00000 0.00001 0.00002 0.00003 3.24262 R3 2.53670 -0.00001 -0.00001 -0.00001 -0.00001 2.53668 R4 2.56066 0.00000 0.00001 0.00001 0.00002 2.56068 R5 1.85431 0.00001 0.00001 0.00006 0.00007 1.85439 R6 2.60821 0.00001 0.00001 -0.00001 -0.00000 2.60821 R7 2.55637 -0.00000 -0.00001 -0.00004 -0.00004 2.55633 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49283 R9 2.56078 0.00000 -0.00000 -0.00001 -0.00001 2.56077 R10 2.49354 0.00001 0.00001 0.00003 0.00004 2.49358 R11 2.53480 0.00000 0.00000 0.00002 0.00002 2.53482 R12 2.74582 -0.00000 -0.00000 -0.00001 -0.00001 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00001 -0.00001 2.60235 R15 2.18654 0.00001 0.00000 0.00001 0.00001 2.18656 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94445 0.00000 0.00001 0.00012 0.00014 2.94459 R22 2.78054 0.00000 0.00000 0.00001 0.00001 2.78055 R23 2.80384 -0.00000 -0.00000 -0.00002 -0.00002 2.80382 R24 2.78480 -0.00000 0.00000 0.00001 0.00001 2.78480 R25 2.97843 0.00000 -0.00000 -0.00007 -0.00007 2.97836 R26 2.53887 0.00000 0.00000 0.00001 0.00002 2.53889 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74245 -0.00000 -0.00001 -0.00004 -0.00005 2.74240 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05633 -0.00000 -0.00000 -0.00001 -0.00002 2.05631 R31 2.50911 0.00000 -0.00000 -0.00000 -0.00001 2.50910 R32 2.79120 0.00000 -0.00000 0.00002 0.00002 2.79122 R33 2.05010 0.00000 0.00000 0.00001 0.00001 2.05011 R34 2.57955 0.00000 0.00000 0.00001 0.00001 2.57956 R35 2.03989 0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 0.00000 0.00001 0.00001 2.64347 R38 2.64207 0.00000 0.00000 0.00001 0.00001 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00001 -0.00002 2.61419 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64180 0.00000 0.00000 0.00002 0.00002 2.64182 R42 2.04813 0.00000 0.00000 0.00001 0.00001 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71055 0.00000 0.00001 0.00002 0.00003 2.71058 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61603 R46 2.04834 0.00000 0.00000 0.00001 0.00001 2.04835 R47 2.04589 -0.00000 -0.00000 -0.00001 -0.00001 2.04588 A1 1.55195 0.00000 0.00000 0.00000 0.00001 1.55196 A2 1.87149 0.00001 0.00003 0.00009 0.00012 1.87161 A3 1.79624 0.00000 0.00001 0.00002 0.00003 1.79626 A4 1.79476 0.00001 0.00001 0.00001 0.00002 1.79478 A5 1.90635 -0.00000 -0.00001 -0.00001 -0.00002 1.90633 A6 2.09386 -0.00000 -0.00000 -0.00001 -0.00002 2.09385 A7 2.28284 0.00001 0.00001 0.00002 0.00003 2.28287 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99988 -0.00001 -0.00001 -0.00002 -0.00003 1.99986 A10 2.15776 0.00000 0.00001 0.00003 0.00004 2.15780 A11 2.12554 0.00000 0.00000 -0.00001 -0.00001 2.12553 A12 1.92750 0.00000 0.00000 -0.00001 -0.00001 1.92750 A13 2.21070 -0.00000 -0.00000 -0.00002 -0.00003 2.21067 A14 2.14496 0.00000 0.00000 0.00003 0.00003 2.14499 A15 1.93324 -0.00000 0.00000 0.00002 0.00002 1.93327 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00001 -0.00001 1.90068 A18 1.95765 0.00000 0.00000 0.00002 0.00002 1.95767 A19 1.87562 -0.00000 -0.00000 -0.00002 -0.00003 1.87559 A20 1.90872 0.00000 0.00000 -0.00001 -0.00001 1.90871 A21 1.96938 0.00000 0.00000 0.00001 0.00002 1.96940 A22 2.01223 0.00000 0.00000 -0.00001 -0.00001 2.01223 A23 2.00277 -0.00000 -0.00001 0.00001 0.00000 2.00277 A24 2.12870 -0.00000 0.00000 0.00002 0.00002 2.12872 A25 2.10598 0.00000 0.00001 -0.00001 0.00000 2.10598 A26 2.03766 0.00000 0.00000 -0.00006 -0.00006 2.03761 A27 2.14946 -0.00000 -0.00002 -0.00006 -0.00008 2.14938 A28 1.94055 0.00000 0.00000 0.00001 0.00002 1.94057 A29 2.08327 0.00000 0.00002 0.00006 0.00007 2.08334 A30 2.10240 -0.00000 -0.00001 0.00005 0.00004 2.10245 A31 2.10278 -0.00000 -0.00001 -0.00001 -0.00002 2.10276 A32 2.08071 0.00000 0.00000 0.00002 0.00003 2.08074 A33 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09961 A34 2.11062 -0.00000 -0.00000 -0.00002 -0.00002 2.11060 A35 2.07346 -0.00000 0.00000 -0.00001 -0.00000 2.07346 A36 2.08277 0.00000 0.00000 0.00003 0.00003 2.08280 A37 2.01704 -0.00000 -0.00000 -0.00003 -0.00003 2.01701 A38 2.06809 0.00000 0.00001 0.00003 0.00004 2.06812 A39 2.17864 0.00000 -0.00000 0.00000 0.00000 2.17864 A40 2.15605 0.00000 0.00000 0.00003 0.00004 2.15609 A41 2.05888 -0.00000 -0.00000 0.00000 -0.00000 2.05888 A42 2.12489 0.00001 0.00001 0.00002 0.00003 2.12492 A43 2.08828 -0.00000 -0.00001 -0.00002 -0.00003 2.08825 A44 2.18784 0.00000 -0.00000 0.00000 -0.00000 2.18784 A45 2.03038 -0.00000 -0.00001 -0.00003 -0.00004 2.03034 A46 2.15436 0.00000 0.00001 0.00002 0.00003 2.15439 A47 1.93371 -0.00000 -0.00001 -0.00001 -0.00001 1.93370 A48 1.93570 0.00000 0.00000 -0.00001 -0.00001 1.93569 A49 1.98956 0.00000 0.00000 0.00001 0.00001 1.98956 A50 2.19598 0.00000 0.00000 0.00000 0.00001 2.19598 A51 2.09742 -0.00000 -0.00000 -0.00001 -0.00002 2.09740 A52 1.93505 -0.00000 -0.00001 -0.00002 -0.00002 1.93503 A53 2.10159 0.00000 0.00001 -0.00002 -0.00001 2.10158 A54 2.24654 0.00000 0.00000 0.00003 0.00003 2.24657 A55 1.99234 0.00000 0.00000 0.00000 0.00001 1.99235 A56 2.07652 0.00000 0.00000 -0.00001 -0.00001 2.07651 A57 2.21432 -0.00000 -0.00000 0.00000 -0.00000 2.21432 A58 2.12208 -0.00000 -0.00000 0.00001 0.00001 2.12209 A59 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A60 2.07343 0.00000 0.00000 -0.00000 -0.00000 2.07343 A61 2.10931 0.00000 0.00000 0.00001 0.00001 2.10932 A62 2.10003 -0.00000 -0.00000 -0.00000 -0.00001 2.10002 A63 2.07384 0.00000 0.00000 -0.00000 0.00000 2.07384 A64 2.09159 -0.00000 -0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00001 0.00001 2.10053 A66 2.09107 -0.00000 -0.00000 -0.00001 -0.00001 2.09106 A67 2.09123 -0.00000 -0.00000 -0.00001 -0.00001 2.09122 A68 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A70 2.09250 0.00000 0.00000 0.00001 0.00001 2.09252 A71 2.09059 -0.00000 -0.00000 -0.00001 -0.00001 2.09058 A72 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 -0.00000 -0.00000 -0.00001 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07366 A75 2.10122 0.00000 0.00000 0.00001 0.00001 2.10124 A76 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14087 A77 3.14201 0.00000 0.00001 0.00000 0.00002 3.14203 D1 0.01154 0.00000 0.00001 0.00002 0.00004 0.01158 D2 3.12975 -0.00000 -0.00003 -0.00003 -0.00006 3.12969 D3 -0.01054 -0.00000 -0.00001 0.00002 0.00000 -0.01054 D4 3.13526 0.00000 -0.00000 0.00030 0.00030 3.13556 D5 -0.80110 0.00000 -0.00002 0.00022 0.00020 -0.80090 D6 1.75664 -0.00000 -0.00002 0.00027 0.00025 1.75689 D7 2.97814 -0.00000 -0.00003 0.00020 0.00018 2.97831 D8 -0.00871 -0.00000 -0.00000 -0.00002 -0.00003 -0.00874 D9 3.13345 0.00000 0.00001 0.00002 0.00002 3.13347 D10 0.00910 0.00000 0.00001 0.00004 0.00004 0.00915 D11 -3.12448 0.00000 0.00000 -0.00004 -0.00004 -3.12452 D12 0.00133 0.00000 0.00000 0.00002 0.00003 0.00135 D13 3.12695 0.00000 0.00001 -0.00017 -0.00016 3.12679 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13746 -0.00000 -0.00001 -0.00004 -0.00005 -3.13751 D16 -0.00692 -0.00000 -0.00000 -0.00004 -0.00005 -0.00697 D17 3.12702 -0.00000 -0.00000 0.00003 0.00003 3.12705 D18 -3.13024 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0.00000 0.00000 -0.00009 -0.00008 -0.93426 D37 2.83536 -0.00000 0.00000 -0.00013 -0.00012 2.83524 D38 1.52779 0.00000 0.00000 -0.00006 -0.00005 1.52774 D39 -0.04778 -0.00000 -0.00003 -0.00011 -0.00014 -0.04792 D40 -2.56728 -0.00000 -0.00001 0.00008 0.00007 -2.56721 D41 2.45176 -0.00000 -0.00003 -0.00006 -0.00009 2.45167 D42 -0.06773 -0.00000 -0.00001 0.00013 0.00012 -0.06761 D43 0.09721 -0.00000 0.00001 0.00009 0.00010 0.09731 D44 2.66407 -0.00000 -0.00000 -0.00000 -0.00001 2.66407 D45 -2.35272 -0.00000 0.00001 0.00006 0.00007 -2.35265 D46 0.21415 -0.00000 -0.00000 -0.00004 -0.00004 0.21411 D47 -2.87678 0.00000 0.00001 0.00023 0.00024 -2.87653 D48 0.27799 0.00000 0.00001 0.00020 0.00021 0.27820 D49 -0.28582 -0.00000 -0.00001 0.00004 0.00002 -0.28580 D50 2.86895 -0.00000 -0.00002 0.00001 -0.00001 2.86893 D51 2.28569 -0.00000 0.00001 0.00024 0.00025 2.28594 D52 -0.84272 -0.00000 -0.00000 0.00022 0.00021 -0.84251 D53 0.08184 0.00000 -0.00002 -0.00023 -0.00025 0.08160 D54 3.06645 0.00000 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0.00001 0.00006 0.00006 2.65296 D73 2.73278 0.00000 0.00001 -0.00001 0.00000 2.73278 D74 -0.24571 0.00000 0.00000 0.00000 0.00001 -0.24571 D75 -0.12191 -0.00000 -0.00006 -0.00009 -0.00015 -0.12206 D76 2.99497 -0.00000 -0.00010 -0.00015 -0.00025 2.99472 D77 1.21142 0.00000 -0.00005 0.00000 -0.00004 1.21138 D78 -1.95488 -0.00000 -0.00009 -0.00006 -0.00014 -1.95503 D79 -2.71485 0.00000 -0.00004 0.00000 -0.00004 -2.71489 D80 0.40203 -0.00000 -0.00008 -0.00006 -0.00014 0.40189 D81 0.00798 0.00000 0.00001 -0.00005 -0.00004 0.00794 D82 -3.13554 0.00000 0.00006 0.00021 0.00027 -3.13527 D83 -3.13826 -0.00000 -0.00000 -0.00037 -0.00037 -3.13863 D84 0.00140 0.00000 0.00005 -0.00011 -0.00006 0.00134 D85 -3.10056 0.00000 0.00017 -0.00243 -0.00226 -3.10282 D86 0.04124 0.00000 0.00012 -0.00254 -0.00241 0.03883 D87 0.04305 0.00000 0.00012 -0.00270 -0.00258 0.04046 D88 -3.09834 -0.00000 0.00007 -0.00281 -0.00273 -3.10108 D89 -3.13962 -0.00000 -0.00004 -0.00025 -0.00028 -3.13991 D90 0.00475 -0.00000 -0.00001 -0.00039 -0.00041 0.00435 D91 0.00177 0.00000 0.00001 -0.00014 -0.00013 0.00164 D92 -3.13704 0.00000 0.00003 -0.00029 -0.00025 -3.13730 D93 3.14015 0.00000 0.00004 0.00024 0.00029 3.14044 D94 -0.00087 0.00000 0.00001 0.00018 0.00019 -0.00068 D95 -0.00124 0.00000 0.00000 0.00014 0.00014 -0.00110 D96 3.14092 -0.00000 -0.00003 0.00008 0.00005 3.14096 D97 -0.00113 -0.00000 -0.00001 0.00004 0.00003 -0.00110 D98 -3.14131 0.00000 0.00001 -0.00000 0.00000 -3.14130 D99 3.13772 -0.00000 -0.00004 0.00019 0.00015 3.13787 D100 -0.00245 -0.00000 -0.00002 0.00014 0.00012 -0.00233 D101 -0.00006 0.00000 0.00001 0.00006 0.00007 0.00001 D102 -3.14076 0.00000 0.00004 0.00007 0.00011 -3.14066 D103 3.14013 -0.00000 -0.00001 0.00011 0.00010 3.14022 D104 -0.00058 0.00000 0.00001 0.00012 0.00013 -0.00045 D105 0.00058 -0.00000 -0.00000 -0.00007 -0.00007 0.00051 D106 3.14155 0.00000 0.00002 -0.00001 0.00001 3.14156 D107 3.14128 -0.00000 -0.00003 -0.00008 -0.00010 3.14118 D108 -0.00094 -0.00000 -0.00001 -0.00002 -0.00003 -0.00096 D109 0.00009 -0.00000 -0.00000 -0.00004 -0.00004 0.00005 D110 3.14110 0.00000 0.00003 0.00003 0.00005 3.14116 D111 -3.14088 -0.00000 -0.00002 -0.00010 -0.00012 -3.14100 D112 0.00014 0.00000 0.00001 -0.00003 -0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.009011 0.000006 NO RMS Displacement 0.001557 0.000004 NO Predicted change in Energy=-5.884800D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674885 5.298311 7.287802 2 9 0 -1.138160 7.909083 3.751810 3 9 0 3.817940 9.714300 3.890143 4 8 0 3.132211 5.688572 4.876597 5 1 0 3.393671 5.428564 3.967211 6 7 0 5.361901 7.361678 0.982806 7 7 0 4.547350 5.968814 2.548937 8 7 0 5.013169 7.103717 3.124535 9 7 0 2.002695 7.550179 8.467868 10 7 0 -0.395937 9.351469 15.463036 11 6 0 4.776568 6.175453 1.265989 12 6 0 5.488284 7.919412 2.171548 13 6 0 4.923044 7.277111 4.564352 14 6 0 3.513668 7.003418 5.051623 15 6 0 2.371538 8.053150 4.904603 16 6 0 1.031479 7.534528 4.534882 17 6 0 0.075646 8.369238 4.093642 18 6 0 0.271415 9.802042 4.215196 19 6 0 1.548435 10.216745 4.189235 20 6 0 2.586236 9.407256 4.364273 21 6 0 3.009931 7.632324 6.282785 22 6 0 2.258960 6.940745 7.350229 23 6 0 1.042203 5.497477 8.870342 24 6 0 1.310536 6.747942 9.347498 25 6 0 0.937018 7.290513 10.666694 26 6 0 0.274258 6.509390 11.619279 27 6 0 -0.070835 7.034545 12.851687 28 6 0 0.245350 8.362020 13.155362 29 6 0 0.908277 9.151402 12.212435 30 6 0 1.248659 8.616543 10.981794 31 6 0 -0.109615 8.910155 14.432461 32 1 0 4.511895 5.444478 0.515630 33 1 0 5.902179 8.893437 2.386045 34 1 0 0.828263 6.477301 4.636226 35 1 0 -0.576581 10.419089 4.505417 36 1 0 3.609852 8.438553 6.691488 37 1 0 0.517633 4.688037 9.354980 38 1 0 0.024218 5.477160 11.402525 39 1 0 -0.584005 6.421890 13.583806 40 1 0 1.153111 10.180602 12.448508 41 1 0 1.762118 9.221101 10.244932 42 1 0 5.251295 8.283660 4.804651 43 1 0 5.584240 6.554594 5.050139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218486 0.000000 3 F 5.969734 5.276445 0.000000 4 O 2.844294 4.942862 4.201167 0.000000 5 H 3.741325 5.170770 4.307375 0.981300 0.000000 6 N 7.589765 7.086454 4.046141 4.788780 4.064177 7 N 5.581887 6.126709 4.044693 2.738459 1.906396 8 N 5.633509 6.235458 2.971511 2.934342 2.477704 9 N 2.563382 5.677586 5.379043 4.199835 5.166428 10 N 9.356861 11.823036 12.321536 11.744672 12.724162 11 C 6.830230 6.645960 4.508723 3.997181 3.125195 12 C 6.898423 6.812276 2.994202 4.224337 3.717006 13 C 4.677966 6.147992 2.759657 2.414133 2.472384 14 C 3.359912 4.914188 2.964877 1.380204 1.915858 15 C 3.708652 3.696980 2.425001 2.484076 2.968486 16 C 3.604608 2.336841 3.596034 2.817338 3.215165 17 C 4.710713 1.342355 3.981880 4.140238 4.435407 18 C 5.629763 2.405186 3.562470 5.053933 5.379339 19 C 5.814473 3.568534 2.343622 4.846149 5.136231 20 C 5.124550 4.060881 1.355053 3.793307 4.079167 21 C 2.870544 4.867143 3.272955 2.402184 3.219580 22 C 1.744314 5.042492 4.700555 2.906778 3.875445 23 C 1.715922 6.063761 7.091452 4.511612 5.438276 24 C 2.544903 6.217402 6.698439 4.942643 5.918420 25 C 3.991269 7.246007 7.752167 6.396116 7.374623 26 C 4.710644 8.114871 9.086731 7.369220 8.333851 27 C 6.084313 9.203899 10.129804 8.699034 9.670361 28 C 6.771864 9.515568 10.021793 9.166200 10.145896 29 C 6.299683 8.792805 8.834225 8.411396 9.381920 30 C 4.983765 7.646572 7.622190 7.028101 7.998041 31 C 8.202196 10.776657 11.278865 10.592571 11.572205 32 H 7.343861 6.962059 5.486373 4.580518 3.628235 33 H 7.404200 7.238829 2.698181 4.913933 4.560488 34 H 3.022853 2.588245 4.469114 2.447049 2.851096 35 H 6.247651 2.680191 4.493006 6.022516 6.399836 36 H 3.736416 5.609426 3.085185 3.329318 4.065520 37 H 2.446404 6.671754 8.125256 5.281382 6.152075 38 H 4.437075 8.111646 9.422397 7.231324 8.163300 39 H 6.782675 9.959265 11.143796 9.495446 10.454066 40 H 7.123335 9.275897 8.975765 9.023802 9.976691 41 H 4.913299 7.231433 6.697237 6.570763 7.513659 42 H 5.279115 6.486441 2.222063 3.351145 3.507655 43 H 4.676370 6.979323 3.801203 2.606254 2.690589 6 7 8 9 10 6 N 0.000000 7 N 2.248628 0.000000 8 N 2.185214 1.355104 0.000000 9 N 8.206458 6.633983 6.149268 0.000000 10 N 15.709520 14.235603 13.658310 7.611205 0.000000 11 C 1.352751 1.319544 2.090895 7.839088 15.440143 12 C 1.319147 2.198321 1.341371 7.206200 14.606112 13 C 3.609323 2.432012 1.453018 4.882669 12.303489 14 C 4.483256 2.898679 2.443815 3.775278 11.366437 15 C 4.980049 3.824627 3.323896 3.617442 10.992046 16 C 5.603541 4.330910 4.246002 4.051158 11.169751 17 C 6.215864 5.305118 5.188434 4.849559 11.421483 18 C 6.505134 5.979438 5.563698 5.114043 11.276625 19 C 5.742397 5.452430 4.777962 5.061978 11.472919 20 C 4.829391 4.354802 3.568368 4.541889 11.492563 21 C 5.804721 4.367212 3.777159 2.407460 9.941449 22 C 7.095738 5.406828 5.046655 1.298537 8.870045 23 C 9.184131 7.243506 7.166790 2.301764 7.770786 24 C 9.314414 7.569970 7.249921 1.377105 6.862230 25 C 10.647175 8.982169 8.575201 2.457220 5.387876 26 C 11.821382 10.041048 9.745317 3.741942 4.827115 27 C 13.057257 11.340638 10.975854 4.876809 3.506134 28 C 13.242012 11.693198 11.177340 5.071483 2.591451 29 C 12.212389 10.805319 10.180034 4.217042 3.508192 30 C 10.884540 9.434241 8.842890 2.832935 4.829735 31 C 14.602345 13.097975 12.544933 6.472075 1.157075 32 H 2.148585 2.100125 3.132209 8.600474 16.210378 33 H 2.146454 3.227308 2.130447 7.348395 14.521838 34 H 5.889268 4.294991 4.493446 4.148715 11.268510 35 H 7.551299 7.063103 6.644083 5.530310 11.010988 36 H 6.067816 4.913170 4.058848 2.554934 9.686063 37 H 10.035367 8.012567 8.053807 3.344284 7.738899 38 H 11.858027 9.954219 9.801043 4.101706 5.628015 39 H 13.965035 12.178030 11.882323 5.842676 3.485586 40 H 12.534854 11.281025 10.550059 4.846278 3.489182 41 H 10.109543 8.806999 8.108804 2.451084 5.648257 42 H 3.933037 3.307914 2.066823 4.950815 12.109196 43 H 4.152591 2.770251 2.082213 5.049706 12.329373 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480560 2.541172 0.000000 14 C 4.075716 3.610123 1.516141 0.000000 15 C 4.748623 4.147479 2.688530 1.558208 0.000000 16 C 5.153487 5.059308 3.900181 2.590436 1.483718 17 C 5.908212 5.761375 4.991150 3.821411 2.455338 18 C 6.492023 5.910712 5.304229 4.363955 2.818585 19 C 5.941233 4.987105 4.491120 3.864107 2.422890 20 C 4.984121 3.929835 3.168316 2.666649 1.473654 21 C 5.514681 4.809046 2.595995 1.471405 1.576079 22 C 6.628876 6.181024 3.869315 2.619506 2.689090 23 C 8.498901 8.396860 6.063793 4.791515 4.901600 24 C 8.812032 8.385713 6.017369 4.834626 4.750644 25 C 10.215613 9.658004 7.288839 6.184705 5.986749 26 C 11.294818 10.882732 8.483668 7.339752 7.201990 27 C 12.588238 12.072786 9.678719 8.584325 8.376090 28 C 12.910081 12.179016 9.841916 8.842980 8.525908 29 C 11.985183 11.104669 8.838807 7.917015 7.533373 30 C 10.620825 9.802084 7.515235 6.549761 6.205685 31 C 14.307667 13.514734 11.197057 10.235426 9.882847 32 H 1.080470 3.133800 4.463153 4.899182 5.536188 33 H 3.147851 1.079835 2.883789 4.047526 4.417539 34 H 5.199877 5.465357 4.172781 2.767807 2.221942 35 H 7.560326 6.962608 6.334144 5.356798 3.801108 36 H 5.993236 4.922182 2.756471 2.181289 2.207921 37 H 9.261895 9.314014 7.004361 5.732024 5.879354 38 H 11.217032 11.001434 8.602264 7.405382 7.373509 39 H 13.435962 13.013643 10.602337 9.482998 9.312616 40 H 12.418510 11.380800 9.208832 8.389317 7.932284 41 H 9.949085 8.986559 6.785245 5.912403 5.500420 42 H 4.146327 2.668721 1.085649 2.172410 2.890697 43 H 3.887913 3.187196 1.093252 2.118659 3.548000 16 17 18 19 20 16 C 0.000000 17 C 1.343522 0.000000 18 C 2.412783 1.451216 0.000000 19 C 2.753363 2.364641 1.342919 0.000000 20 C 2.439977 2.730162 2.352972 1.327758 0.000000 21 C 2.641780 3.734356 4.059811 3.632926 2.647752 22 C 3.128173 4.172866 4.686768 4.607484 3.886737 23 C 4.790188 5.656687 6.387001 6.666373 6.162392 24 C 4.884451 5.635296 6.061999 6.220681 5.790674 25 C 6.137392 6.716444 6.955044 7.134013 6.849893 26 C 7.198123 7.754592 8.103210 8.400807 8.147269 27 C 8.404422 8.860373 9.075525 9.369445 9.204672 28 C 8.695712 9.063311 9.055435 9.248214 9.157266 29 C 7.846928 8.198771 8.048898 8.118897 8.029611 30 C 6.540687 6.991692 6.938823 6.984938 6.797494 31 C 10.057659 10.354616 10.263194 10.458488 10.434708 32 H 5.712792 6.405989 7.117361 6.712079 5.850113 33 H 5.494348 6.094191 5.989730 4.894664 3.895238 34 H 1.081340 2.107191 3.397242 3.834305 3.427692 35 H 3.302638 2.190171 1.088151 2.157916 3.323723 36 H 3.480835 4.386823 4.374504 3.697658 2.720681 37 H 5.621378 6.436480 7.254726 7.636366 7.173375 38 H 7.239603 7.860441 8.391866 8.764614 8.458522 39 H 9.259091 9.710330 9.996400 10.354041 10.196207 40 H 8.345177 8.616597 8.289036 8.268807 8.246622 41 H 5.998586 6.434922 6.238381 6.140719 5.941042 42 H 4.294278 5.224959 5.239480 4.222172 2.925567 43 H 4.685444 5.878131 6.282448 5.517267 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477050 0.000000 23 C 3.889085 2.423688 0.000000 24 C 3.614215 2.219407 1.365044 0.000000 25 C 4.861324 3.587312 2.540260 1.474509 0.000000 26 C 6.101071 4.727568 3.028261 2.508340 1.398865 27 C 7.280037 5.975180 4.410503 3.777521 2.419810 28 C 7.443634 6.306680 5.215552 4.270795 2.796426 29 C 6.471885 5.509301 4.953654 3.761156 2.419307 30 C 5.113849 4.125199 3.772191 2.483228 1.398128 31 C 8.819390 7.723129 6.626479 5.705159 4.230801 32 H 6.348436 7.350257 9.046700 9.484177 10.919327 33 H 5.013989 6.459813 8.786241 8.610934 9.787306 34 H 2.967307 3.102819 4.351271 4.743619 6.086024 35 H 4.877311 5.313391 6.774607 6.362726 7.073918 36 H 1.084872 2.121857 4.471035 3.898642 4.925880 37 H 4.931406 3.482232 1.079463 2.207252 2.944377 38 H 6.306422 4.853582 2.729223 2.737268 2.159375 39 H 8.227177 6.870891 5.071078 4.652085 3.402581 40 H 6.925146 6.141012 5.894679 4.628628 3.402084 41 H 4.447455 3.718357 4.033999 2.669425 2.141458 42 H 2.762758 4.151802 6.481444 6.206890 7.345943 43 H 3.050899 4.061652 6.028395 6.063764 7.326933 26 27 28 29 30 26 C 0.000000 27 C 1.383367 0.000000 28 C 2.406787 1.397993 0.000000 29 C 2.781015 2.418344 1.397035 0.000000 30 C 2.407476 2.782136 2.407448 1.384345 0.000000 31 C 3.718201 2.453215 1.434376 2.454143 3.719976 32 H 11.932420 13.255491 13.655705 12.788377 11.412769 33 H 11.072931 12.192705 12.176219 11.025586 9.778488 34 H 7.005068 8.283278 8.744577 8.034685 6.709644 35 H 8.161906 9.020596 8.929090 7.950469 6.965927 36 H 6.255476 7.312096 7.287482 6.187691 4.900371 37 H 2.916095 4.251982 5.292938 5.314064 4.314404 38 H 1.083975 2.129449 3.382862 3.864915 3.395879 39 H 2.145608 1.083830 2.153021 3.399677 3.865957 40 H 3.864946 3.399746 2.151956 1.083941 2.146313 41 H 3.384662 3.864701 3.392522 2.145920 1.082634 42 H 8.623114 9.728317 9.736530 8.630762 7.368108 43 H 8.446985 9.647506 9.872445 8.939045 7.631083 31 32 33 34 35 31 C 0.000000 32 H 15.068094 0.000000 33 H 13.463213 4.162531 0.000000 34 H 10.137288 5.622738 6.053566 0.000000 35 H 10.051922 8.158292 6.985248 4.186692 0.000000 36 H 8.601134 6.922383 4.898829 3.975908 5.121294 37 H 6.633289 9.729360 9.759344 5.056144 7.586866 38 H 4.580816 11.775602 11.292400 6.886913 8.506100 39 H 2.671465 14.060610 13.174559 9.058518 9.919416 40 H 2.672935 13.270489 11.201054 8.651688 8.132737 41 H 4.597333 10.792751 8.888733 6.313327 6.312426 42 H 11.037508 5.196476 2.577816 4.780640 6.213996 43 H 11.224822 4.789995 3.559308 4.774580 7.292925 36 37 38 39 40 36 H 0.000000 37 H 5.542777 0.000000 38 H 6.619705 2.249136 0.000000 39 H 8.316214 4.701363 2.453658 0.000000 40 H 6.497199 6.335773 4.948823 4.293529 0.000000 41 H 4.080866 4.784289 4.286889 4.948531 2.479371 42 H 2.505690 7.486091 8.873034 10.704695 8.878179 43 H 3.184578 6.905519 8.510436 10.530353 9.355143 41 42 43 41 H 0.000000 42 H 6.530682 0.000000 43 H 6.978879 1.777860 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183322 0.0636751 0.0615123 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2273326706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.001262 -0.001031 0.000660 Rot= 1.000000 0.000020 -0.000015 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2017 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1864 242. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838782 A.U. after 7 cycles NFock= 7 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 -0.000005344 -0.000003315 0.000002422 2 9 -0.000003644 -0.000000356 -0.000000916 3 9 -0.000003088 0.000001150 0.000000539 4 8 0.000004335 -0.000010570 -0.000012659 5 1 -0.000005316 0.000014828 0.000019171 6 7 0.000004280 0.000010639 -0.000004887 7 7 -0.000001693 -0.000004503 -0.000010138 8 7 -0.000005672 0.000006813 -0.000009281 9 7 0.000000242 0.000000384 -0.000001442 10 7 0.000003914 -0.000004575 -0.000010982 11 6 -0.000003569 -0.000012398 0.000017958 12 6 0.000004262 -0.000005509 0.000003385 13 6 0.000005278 -0.000001837 0.000002659 14 6 -0.000010666 0.000008002 -0.000001554 15 6 0.000016340 -0.000010844 -0.000010957 16 6 -0.000003879 0.000008222 0.000000772 17 6 -0.000001370 -0.000010859 -0.000000036 18 6 0.000008141 0.000004889 -0.000000398 19 6 0.000005792 0.000006952 -0.000003363 20 6 -0.000003599 -0.000003215 0.000004954 21 6 0.000000604 -0.000003034 0.000002324 22 6 0.000006692 0.000005385 -0.000001724 23 6 0.000002381 0.000002335 -0.000006920 24 6 -0.000001384 -0.000004787 0.000004856 25 6 0.000001541 0.000001713 0.000001987 26 6 0.000000871 0.000000278 -0.000005185 27 6 -0.000000655 0.000005836 0.000007059 28 6 -0.000000747 -0.000002809 0.000002946 29 6 0.000000406 0.000004502 0.000004078 30 6 -0.000001658 -0.000005059 0.000000612 31 6 -0.000003940 0.000001955 0.000002691 32 1 -0.000000258 0.000001517 -0.000000491 33 1 -0.000001575 -0.000000093 0.000002746 34 1 0.000000657 -0.000000016 -0.000000433 35 1 -0.000001924 0.000001774 0.000002465 36 1 -0.000001080 -0.000000930 0.000000523 37 1 -0.000001762 0.000001025 -0.000000151 38 1 -0.000001873 -0.000000131 0.000000421 39 1 0.000000147 0.000000659 -0.000001912 40 1 -0.000000649 -0.000001839 -0.000000800 41 1 -0.000000267 0.000001039 -0.000001028 42 1 -0.000001048 -0.000002084 0.000001002 43 1 0.000000780 -0.000001132 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019171 RMS 0.000005409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023114 RMS 0.000003034 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 DE= 1.28D-08 DEPred=-5.88D-09 R=-2.17D+00 Trust test=-2.17D+00 RLast= 5.23D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 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 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00003 0.00071 0.00198 0.00742 0.01000 Eigenvalues --- 0.01247 0.01511 0.01601 0.01678 0.01828 Eigenvalues --- 0.01888 0.01958 0.02044 0.02071 0.02098 Eigenvalues --- 0.02124 0.02168 0.02177 0.02183 0.02211 Eigenvalues --- 0.02223 0.02234 0.02256 0.02300 0.02386 Eigenvalues --- 0.02480 0.02549 0.02554 0.02624 0.02742 Eigenvalues --- 0.02892 0.03906 0.04373 0.05231 0.05717 Eigenvalues --- 0.05869 0.05950 0.06337 0.06690 0.07546 Eigenvalues --- 0.08166 0.08584 0.09277 0.10360 0.11648 Eigenvalues --- 0.13129 0.14522 0.15734 0.15801 0.15995 Eigenvalues --- 0.16000 0.16005 0.16022 0.16048 0.16063 Eigenvalues --- 0.16471 0.17603 0.19501 0.20306 0.21125 Eigenvalues --- 0.22009 0.22333 0.22808 0.23002 0.23806 Eigenvalues --- 0.24062 0.24146 0.24451 0.24525 0.24990 Eigenvalues --- 0.25088 0.25851 0.26322 0.27020 0.28185 Eigenvalues --- 0.29497 0.30523 0.30711 0.31985 0.32756 Eigenvalues --- 0.33172 0.34301 0.34486 0.34944 0.35029 Eigenvalues --- 0.35325 0.35365 0.35390 0.35449 0.35475 Eigenvalues --- 0.35493 0.35641 0.35709 0.35783 0.35900 Eigenvalues --- 0.36011 0.36211 0.36722 0.40618 0.41980 Eigenvalues --- 0.42641 0.42760 0.44860 0.46103 0.46607 Eigenvalues --- 0.46947 0.48127 0.49011 0.49088 0.49551 Eigenvalues --- 0.51278 0.51624 0.52472 0.53001 0.54567 Eigenvalues --- 0.55121 0.56691 0.56947 0.59302 0.61091 Eigenvalues --- 0.64902 0.68207 1.31118 Eigenvalue 1 is 3.26D-05 Eigenvector: D57 D53 D58 D54 D25 1 -0.28029 -0.26753 -0.23783 -0.22507 -0.20785 D51 D24 D52 D47 D55 1 0.20570 -0.20390 0.19439 0.18596 -0.18472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.18246961D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16137 -0.22130 1.05993 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00134784 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29628 0.00000 0.00002 0.00000 0.00003 3.29630 R2 3.24262 -0.00000 -0.00001 -0.00000 -0.00002 3.24260 R3 2.53668 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56068 -0.00000 -0.00001 -0.00000 -0.00001 2.56067 R5 1.85439 -0.00002 -0.00004 -0.00001 -0.00005 1.85434 R6 2.60821 -0.00001 0.00002 -0.00000 0.00002 2.60822 R7 2.55633 0.00001 0.00003 0.00001 0.00003 2.55636 R8 2.49283 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56077 0.00000 0.00001 0.00000 0.00001 2.56078 R10 2.49358 -0.00001 -0.00002 -0.00000 -0.00002 2.49355 R11 2.53482 -0.00001 -0.00001 -0.00000 -0.00001 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00001 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60235 0.00000 0.00001 0.00000 0.00001 2.60236 R15 2.18656 -0.00001 -0.00001 -0.00000 -0.00001 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94459 -0.00001 -0.00009 -0.00002 -0.00011 2.94447 R22 2.78055 -0.00000 -0.00001 -0.00000 -0.00001 2.78054 R23 2.80382 0.00000 0.00001 0.00000 0.00001 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97836 0.00000 0.00005 0.00001 0.00006 2.97842 R26 2.53889 -0.00000 -0.00001 -0.00000 -0.00001 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74240 0.00001 0.00003 0.00001 0.00003 2.74243 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05631 0.00000 0.00001 0.00000 0.00001 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79122 -0.00000 -0.00001 -0.00000 -0.00002 2.79120 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57956 -0.00000 -0.00000 -0.00000 -0.00001 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00001 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61419 0.00000 0.00001 0.00000 0.00001 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64182 -0.00001 -0.00001 -0.00000 -0.00001 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71058 -0.00001 -0.00001 -0.00000 -0.00002 2.71056 R45 2.61603 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00001 2.04835 R47 2.04588 0.00000 0.00000 0.00000 0.00001 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87161 -0.00002 -0.00006 -0.00002 -0.00007 1.87153 A3 1.79626 -0.00000 -0.00001 -0.00000 -0.00002 1.79625 A4 1.79478 -0.00000 -0.00000 -0.00000 -0.00001 1.79477 A5 1.90633 0.00000 0.00000 0.00000 0.00001 1.90634 A6 2.09385 0.00000 0.00001 0.00000 0.00001 2.09386 A7 2.28287 -0.00000 -0.00001 -0.00001 -0.00002 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99986 0.00000 0.00001 0.00000 0.00001 1.99987 A10 2.15780 -0.00000 -0.00002 -0.00001 -0.00002 2.15777 A11 2.12553 -0.00000 0.00001 0.00000 0.00001 2.12554 A12 1.92750 -0.00000 0.00000 0.00000 0.00001 1.92750 A13 2.21067 0.00000 0.00001 0.00000 0.00002 2.21069 A14 2.14499 -0.00000 -0.00002 -0.00000 -0.00002 2.14497 A15 1.93327 -0.00000 -0.00002 -0.00000 -0.00002 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90068 0.00000 0.00001 -0.00000 0.00001 1.90069 A18 1.95767 -0.00000 -0.00001 -0.00000 -0.00002 1.95765 A19 1.87559 0.00000 0.00002 0.00000 0.00002 1.87561 A20 1.90871 -0.00000 0.00001 0.00000 0.00001 1.90872 A21 1.96940 0.00000 -0.00001 -0.00000 -0.00001 1.96938 A22 2.01223 -0.00000 0.00000 -0.00000 0.00000 2.01223 A23 2.00277 -0.00000 -0.00001 0.00000 -0.00001 2.00276 A24 2.12872 -0.00000 -0.00001 -0.00000 -0.00001 2.12871 A25 2.10598 -0.00000 0.00001 -0.00000 0.00001 2.10599 A26 2.03761 -0.00000 0.00005 0.00001 0.00006 2.03766 A27 2.14938 0.00000 0.00004 0.00001 0.00005 2.14942 A28 1.94057 -0.00000 -0.00001 -0.00000 -0.00001 1.94056 A29 2.08334 -0.00000 -0.00003 -0.00001 -0.00004 2.08330 A30 2.10245 0.00000 -0.00005 -0.00000 -0.00005 2.10240 A31 2.10276 0.00000 0.00001 0.00000 0.00001 2.10277 A32 2.08074 -0.00000 -0.00001 -0.00000 -0.00002 2.08072 A33 2.09961 -0.00000 0.00001 0.00000 0.00001 2.09962 A34 2.11060 0.00000 0.00001 0.00000 0.00002 2.11061 A35 2.07346 0.00000 0.00001 0.00000 0.00001 2.07346 A36 2.08280 -0.00000 -0.00002 -0.00000 -0.00002 2.08277 A37 2.01701 0.00000 0.00002 0.00000 0.00002 2.01703 A38 2.06812 -0.00000 -0.00002 -0.00000 -0.00002 2.06810 A39 2.17864 -0.00000 -0.00000 -0.00000 -0.00000 2.17864 A40 2.15609 -0.00000 -0.00003 -0.00000 -0.00003 2.15606 A41 2.05888 0.00000 -0.00000 0.00000 -0.00000 2.05887 A42 2.12492 -0.00000 -0.00001 -0.00000 -0.00001 2.12491 A43 2.08825 0.00000 0.00001 0.00000 0.00002 2.08827 A44 2.18784 -0.00000 -0.00000 0.00000 0.00000 2.18784 A45 2.03034 0.00000 0.00002 0.00000 0.00002 2.03037 A46 2.15439 0.00000 -0.00001 -0.00000 -0.00001 2.15437 A47 1.93370 0.00000 -0.00000 0.00000 0.00000 1.93370 A48 1.93569 -0.00000 0.00001 0.00000 0.00001 1.93570 A49 1.98956 -0.00000 -0.00000 -0.00000 -0.00001 1.98956 A50 2.19598 -0.00000 -0.00000 -0.00000 -0.00000 2.19598 A51 2.09740 0.00000 0.00001 0.00000 0.00001 2.09741 A52 1.93503 0.00000 0.00001 0.00000 0.00001 1.93504 A53 2.10158 -0.00000 0.00002 -0.00000 0.00002 2.10160 A54 2.24657 -0.00000 -0.00003 -0.00000 -0.00003 2.24654 A55 1.99235 -0.00000 -0.00000 -0.00000 -0.00000 1.99235 A56 2.07651 0.00000 0.00001 -0.00000 0.00001 2.07652 A57 2.21432 0.00000 -0.00001 0.00000 -0.00000 2.21432 A58 2.12209 0.00000 -0.00001 0.00000 -0.00001 2.12208 A59 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A60 2.07343 -0.00000 0.00000 -0.00000 0.00000 2.07343 A61 2.10932 -0.00000 -0.00000 -0.00000 -0.00000 2.10932 A62 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A63 2.07384 -0.00000 0.00000 -0.00000 0.00000 2.07385 A64 2.09159 -0.00000 -0.00000 0.00000 -0.00000 2.09159 A65 2.10053 -0.00000 -0.00001 -0.00000 -0.00001 2.10052 A66 2.09106 0.00000 0.00001 0.00000 0.00001 2.09107 A67 2.09122 0.00000 0.00001 0.00000 0.00001 2.09123 A68 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A69 2.09722 -0.00000 -0.00001 -0.00000 -0.00001 2.09721 A70 2.09252 -0.00000 -0.00001 -0.00000 -0.00001 2.09251 A71 2.09058 0.00000 0.00001 0.00000 0.00001 2.09058 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07366 -0.00000 0.00000 -0.00000 0.00000 2.07367 A75 2.10124 -0.00000 -0.00001 -0.00000 -0.00001 2.10123 A76 3.14087 0.00000 0.00001 0.00000 0.00001 3.14088 A77 3.14203 0.00000 0.00001 0.00000 0.00001 3.14204 D1 0.01158 -0.00000 -0.00001 -0.00000 -0.00001 0.01156 D2 3.12969 0.00000 0.00000 0.00002 0.00002 3.12971 D3 -0.01054 0.00000 -0.00002 0.00000 -0.00002 -0.01056 D4 3.13556 -0.00000 -0.00025 -0.00000 -0.00026 3.13530 D5 -0.80090 -0.00000 -0.00021 -0.00001 -0.00022 -0.80112 D6 1.75689 -0.00000 -0.00024 -0.00002 -0.00026 1.75662 D7 2.97831 0.00000 -0.00020 -0.00001 -0.00021 2.97811 D8 -0.00874 0.00000 0.00002 0.00000 0.00002 -0.00872 D9 3.13347 -0.00000 -0.00001 -0.00000 -0.00001 3.13346 D10 0.00915 -0.00000 -0.00003 -0.00001 -0.00003 0.00911 D11 -3.12452 0.00000 0.00003 0.00000 0.00004 -3.12448 D12 0.00135 0.00000 -0.00002 -0.00000 -0.00002 0.00133 D13 3.12679 0.00000 0.00016 0.00001 0.00017 3.12696 D14 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D15 -3.13751 0.00000 0.00003 0.00001 0.00003 -3.13748 D16 -0.00697 0.00000 0.00003 0.00001 0.00004 -0.00693 D17 3.12705 -0.00000 -0.00003 -0.00000 -0.00003 3.12702 D18 -3.13008 -0.00000 -0.00017 -0.00001 -0.00018 -3.13026 D19 0.00395 -0.00000 -0.00023 -0.00002 -0.00025 0.00370 D20 -0.88760 -0.00000 0.00008 -0.00002 0.00006 -0.88754 D21 -3.03931 -0.00000 0.00011 -0.00002 0.00009 -3.03922 D22 1.17146 -0.00000 0.00009 -0.00002 0.00008 1.17153 D23 2.23384 0.00000 0.00030 0.00000 0.00030 2.23414 D24 0.08214 0.00000 0.00032 0.00001 0.00033 0.08246 D25 -1.99029 0.00000 0.00031 0.00000 0.00032 -1.98997 D26 -0.00922 0.00000 0.00004 0.00000 0.00004 -0.00918 D27 -3.12880 -0.00000 0.00003 -0.00002 0.00001 -3.12878 D28 0.00080 0.00000 -0.00006 -0.00000 -0.00006 0.00074 D29 -3.13931 0.00000 0.00010 0.00002 0.00013 -3.13919 D30 1.14003 0.00000 0.00009 0.00001 0.00010 1.14013 D31 -1.37366 0.00000 0.00012 0.00002 0.00013 -1.37352 D32 -2.68116 -0.00000 0.00006 0.00001 0.00007 -2.68109 D33 -3.03263 0.00000 0.00007 0.00001 0.00007 -3.03255 D34 0.73687 0.00000 0.00010 0.00001 0.00011 0.73698 D35 -0.57063 -0.00000 0.00004 0.00000 0.00005 -0.57059 D36 -0.93426 0.00000 0.00007 0.00001 0.00008 -0.93417 D37 2.83524 0.00000 0.00011 0.00001 0.00012 2.83536 D38 1.52774 -0.00000 0.00005 0.00001 0.00006 1.52779 D39 -0.04792 0.00000 0.00006 0.00002 0.00008 -0.04784 D40 -2.56721 -0.00000 -0.00008 -0.00001 -0.00009 -2.56729 D41 2.45167 -0.00000 0.00003 0.00001 0.00004 2.45171 D42 -0.06761 -0.00000 -0.00012 -0.00001 -0.00013 -0.06774 D43 0.09731 -0.00000 -0.00006 -0.00001 -0.00007 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35265 0.00000 -0.00004 -0.00001 -0.00005 -2.35269 D46 0.21411 0.00000 0.00003 0.00001 0.00003 0.21415 D47 -2.87653 -0.00000 -0.00018 -0.00002 -0.00020 -2.87674 D48 0.27820 -0.00000 -0.00016 -0.00002 -0.00018 0.27801 D49 -0.28580 0.00000 -0.00004 0.00000 -0.00004 -0.28584 D50 2.86893 0.00000 -0.00003 0.00001 -0.00002 2.86891 D51 2.28594 -0.00000 -0.00020 -0.00002 -0.00022 2.28572 D52 -0.84251 -0.00000 -0.00018 -0.00002 -0.00020 -0.84271 D53 0.08160 0.00000 0.00018 0.00002 0.00020 0.08180 D54 3.06621 0.00000 0.00019 0.00002 0.00021 3.06642 D55 -2.46768 -0.00000 0.00002 -0.00000 0.00002 -2.46766 D56 0.51693 -0.00000 0.00004 -0.00000 0.00003 0.51696 D57 1.25086 0.00000 0.00018 0.00003 0.00020 1.25106 D58 -2.04772 0.00000 0.00019 0.00002 0.00021 -2.04751 D59 -0.19835 0.00000 0.00011 0.00001 0.00012 -0.19822 D60 -2.55602 0.00000 0.00010 0.00001 0.00011 -2.55590 D61 2.32010 -0.00000 -0.00005 -0.00001 -0.00006 2.32004 D62 -0.03757 -0.00000 -0.00006 -0.00001 -0.00007 -0.03764 D63 3.13708 0.00000 0.00002 0.00001 0.00003 3.13711 D64 -0.20004 0.00000 0.00003 0.00000 0.00003 -0.20001 D65 -0.01779 0.00000 0.00001 0.00000 0.00001 -0.01778 D66 2.92827 0.00000 0.00001 -0.00000 0.00001 2.92828 D67 -2.83189 -0.00000 0.00002 -0.00001 0.00001 -2.83188 D68 0.50984 0.00000 0.00003 0.00000 0.00003 0.50987 D69 0.50105 -0.00000 0.00001 -0.00000 0.00001 0.50106 D70 -2.44041 0.00000 0.00002 0.00001 0.00003 -2.44037 D71 -0.27414 -0.00000 -0.00003 -0.00000 -0.00003 -0.27417 D72 2.65296 -0.00000 -0.00004 -0.00001 -0.00005 2.65291 D73 2.73278 0.00000 0.00001 0.00000 0.00001 2.73280 D74 -0.24571 0.00000 -0.00000 0.00000 0.00000 -0.24570 D75 -0.12206 0.00000 0.00003 0.00002 0.00005 -0.12201 D76 2.99472 0.00000 0.00004 0.00004 0.00008 2.99480 D77 1.21138 -0.00000 -0.00004 0.00001 -0.00004 1.21134 D78 -1.95503 -0.00000 -0.00003 0.00003 -0.00000 -1.95503 D79 -2.71489 -0.00000 -0.00004 0.00001 -0.00003 -2.71493 D80 0.40189 0.00000 -0.00002 0.00003 0.00000 0.40189 D81 0.00794 -0.00000 0.00005 -0.00000 0.00005 0.00799 D82 -3.13527 -0.00000 -0.00013 -0.00003 -0.00015 -3.13543 D83 -3.13863 0.00000 0.00031 0.00001 0.00031 -3.13832 D84 0.00134 -0.00000 0.00013 -0.00002 0.00011 0.00145 D85 -3.10282 -0.00000 0.00219 -0.00004 0.00214 -3.10067 D86 0.03883 0.00000 0.00224 -0.00002 0.00222 0.04104 D87 0.04046 0.00000 0.00237 -0.00001 0.00236 0.04282 D88 -3.10108 0.00000 0.00242 0.00001 0.00243 -3.09865 D89 -3.13991 0.00000 0.00018 0.00002 0.00020 -3.13971 D90 0.00435 0.00000 0.00032 0.00001 0.00033 0.00468 D91 0.00164 -0.00000 0.00013 -0.00000 0.00012 0.00176 D92 -3.13730 -0.00000 0.00027 -0.00001 0.00026 -3.13704 D93 3.14044 -0.00000 -0.00017 -0.00002 -0.00019 3.14025 D94 -0.00068 -0.00000 -0.00014 -0.00001 -0.00015 -0.00083 D95 -0.00110 -0.00000 -0.00012 -0.00000 -0.00012 -0.00122 D96 3.14096 0.00000 -0.00009 0.00001 -0.00008 3.14089 D97 -0.00110 0.00000 -0.00005 0.00001 -0.00004 -0.00114 D98 -3.14130 -0.00000 0.00001 -0.00000 0.00001 -3.14129 D99 3.13787 0.00000 -0.00019 0.00001 -0.00018 3.13770 D100 -0.00233 0.00000 -0.00013 0.00001 -0.00013 -0.00246 D101 0.00001 -0.00000 -0.00004 -0.00001 -0.00005 -0.00004 D102 -3.14066 -0.00000 -0.00003 -0.00002 -0.00005 -3.14070 D103 3.14022 0.00000 -0.00010 0.00000 -0.00010 3.14012 D104 -0.00045 -0.00000 -0.00009 -0.00001 -0.00010 -0.00054 D105 0.00051 0.00000 0.00005 0.00000 0.00006 0.00057 D106 3.14156 -0.00000 0.00002 -0.00001 0.00001 3.14157 D107 3.14118 0.00000 0.00004 0.00001 0.00005 3.14123 D108 -0.00096 0.00000 0.00001 0.00000 0.00001 -0.00095 D109 0.00005 0.00000 0.00003 0.00000 0.00003 0.00007 D110 3.14116 -0.00000 -0.00000 -0.00001 -0.00001 3.14114 D111 -3.14100 0.00000 0.00006 0.00001 0.00007 -3.14092 D112 0.00011 -0.00000 0.00003 -0.00000 0.00003 0.00014 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.007789 0.000006 NO RMS Displacement 0.001348 0.000004 NO Predicted change in Energy=-1.587392D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674507 5.298320 7.287617 2 9 0 -1.138073 7.910389 3.752438 3 9 0 3.818595 9.714089 3.890280 4 8 0 3.131855 5.688435 4.876450 5 1 0 3.393022 5.428577 3.966964 6 7 0 5.361975 7.361446 0.982700 7 7 0 4.546721 5.968717 2.548601 8 7 0 5.013015 7.103343 3.124371 9 7 0 2.002951 7.549982 8.467921 10 7 0 -0.396862 9.351694 15.462572 11 6 0 4.776096 6.175429 1.265707 12 6 0 5.488562 7.918944 2.171531 13 6 0 4.923095 7.276514 4.564231 14 6 0 3.513676 7.003171 5.051574 15 6 0 2.371874 8.053190 4.904676 16 6 0 1.031601 7.535034 4.535053 17 6 0 0.075936 8.370104 4.094148 18 6 0 0.272174 9.802840 4.215964 19 6 0 1.549307 10.217181 4.189849 20 6 0 2.586884 9.407330 4.364559 21 6 0 3.010196 7.632071 6.282839 22 6 0 2.259056 6.940594 7.350219 23 6 0 1.041893 5.497502 8.870173 24 6 0 1.310601 6.747826 9.347480 25 6 0 0.937084 7.290402 10.666673 26 6 0 0.276384 6.508590 11.620120 27 6 0 -0.068947 7.033825 12.852433 28 6 0 0.244958 8.362054 13.155143 29 6 0 0.905912 9.152104 12.211390 30 6 0 1.246544 8.617158 10.980854 31 6 0 -0.110311 8.910290 14.432104 32 1 0 4.511119 5.444696 0.515220 33 1 0 5.902850 8.892764 2.386207 34 1 0 0.828106 6.477842 4.636221 35 1 0 -0.575591 10.420069 4.506495 36 1 0 3.610334 8.438105 6.691600 37 1 0 0.516882 4.688253 9.354653 38 1 0 0.028276 5.475722 11.404175 39 1 0 -0.580504 6.420630 13.585224 40 1 0 1.148989 10.181887 12.446721 41 1 0 1.758474 9.222233 10.243349 42 1 0 5.251655 8.282930 4.804669 43 1 0 5.584127 6.553723 5.049833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218333 0.000000 3 F 5.969759 5.276447 0.000000 4 O 2.844254 4.942951 4.201194 0.000000 5 H 3.741256 5.170709 4.307273 0.981274 0.000000 6 N 7.589854 7.086847 4.046105 4.788913 4.064306 7 N 5.581874 6.126679 4.044512 2.738482 1.906443 8 N 5.633503 6.235517 2.971405 2.934366 2.477737 9 N 2.563390 5.677296 5.379100 4.199815 5.166359 10 N 9.356831 11.821759 12.321499 11.744671 12.724113 11 C 6.830269 6.646150 4.508581 3.997269 3.125296 12 C 6.898480 6.812608 2.994233 4.224432 3.717095 13 C 4.677971 6.148053 2.759692 2.414129 2.472392 14 C 3.359903 4.914220 2.964903 1.380213 1.915798 15 C 3.708643 3.696995 2.424992 2.484036 2.968272 16 C 3.604556 2.336848 3.596018 2.817365 3.214995 17 C 4.710577 1.342356 3.981878 4.140289 4.435293 18 C 5.629591 2.405208 3.562450 5.053944 5.379207 19 C 5.814382 3.568561 2.343611 4.846176 5.136116 20 C 5.124516 4.060890 1.355048 3.793311 4.079021 21 C 2.870547 4.867085 3.273017 2.402177 3.219506 22 C 1.744328 5.042322 4.700597 2.906753 3.875369 23 C 1.715912 6.063454 7.091474 4.511565 5.438199 24 C 2.544903 6.217077 6.698492 4.942610 5.918349 25 C 3.991266 7.245502 7.752217 6.396093 7.374559 26 C 4.710635 8.115796 9.086963 7.369088 8.333706 27 C 6.084306 9.204417 10.130004 8.698938 9.670244 28 C 6.771849 9.514601 10.021805 9.166198 10.145848 29 C 6.299676 8.790540 8.834049 8.411490 9.381947 30 C 4.983757 7.644339 7.622004 7.028198 7.998067 31 C 8.202170 10.775498 11.278850 10.592569 11.572157 32 H 7.343919 6.962225 5.486195 4.580622 3.628352 33 H 7.404238 7.239216 2.698320 4.914005 4.560550 34 H 3.022841 2.588266 4.469087 2.447066 2.850904 35 H 6.247391 2.680202 4.492995 6.022490 6.399685 36 H 3.736430 5.609325 3.085272 3.329324 4.065480 37 H 2.446409 6.671270 8.125251 5.281359 6.152029 38 H 4.437071 8.114003 9.422786 7.231089 8.163078 39 H 6.782662 9.960619 11.144097 9.495287 10.453899 40 H 7.123324 9.272589 8.975429 9.023961 9.976769 41 H 4.913298 7.227921 6.696828 6.570960 7.513759 42 H 5.279102 6.486493 2.222158 3.351135 3.507648 43 H 4.676413 6.979379 3.801260 2.606227 2.690631 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206529 6.633966 6.149268 0.000000 10 N 15.709614 14.235665 13.658442 7.611203 0.000000 11 C 1.352768 1.319531 2.090883 7.839108 15.440179 12 C 1.319146 2.198325 1.341363 7.206258 14.606258 13 C 3.609320 2.432027 1.453021 4.882706 12.303745 14 C 4.483336 2.898646 2.443801 3.775277 11.366474 15 C 4.980071 3.824405 3.323751 3.617462 10.991868 16 C 5.603702 4.330751 4.245944 4.051073 11.169218 17 C 6.216165 5.305026 5.188439 4.849317 11.420513 18 C 6.505419 5.979327 5.563671 5.113716 11.275518 19 C 5.742600 5.452304 4.777918 5.061782 11.472180 20 C 4.829466 4.354621 3.568267 4.541838 11.492246 21 C 5.804788 4.367171 3.777135 2.407460 9.941461 22 C 7.095810 5.406800 5.046639 1.298538 8.870038 23 C 9.184204 7.243488 7.166782 2.301763 7.770749 24 C 9.314489 7.569957 7.249921 1.377109 6.862208 25 C 10.647255 8.982172 8.575227 2.457227 5.387855 26 C 11.821391 10.040901 9.745109 3.741910 4.827105 27 C 13.057289 11.340538 10.975716 4.876795 3.506119 28 C 13.242109 11.693244 11.177437 5.071494 2.591437 29 C 12.212552 10.805504 10.180354 4.217090 3.508168 30 C 10.884699 9.434421 8.843204 2.832994 4.829712 31 C 14.602442 13.098032 12.545053 6.472078 1.157070 32 H 2.148587 2.100120 3.132201 8.600499 16.210374 33 H 2.146465 3.227306 2.130427 7.348437 14.521994 34 H 5.889391 4.294818 4.493373 4.148694 11.268072 35 H 7.551622 7.062999 6.644054 5.529844 11.009495 36 H 6.067865 4.913160 4.058845 2.554948 9.686186 37 H 10.035461 8.012586 8.053836 3.344277 7.738817 38 H 11.857969 9.953923 9.800608 4.101644 5.628009 39 H 13.965021 12.177837 11.882045 5.842642 3.485584 40 H 12.535067 11.281319 10.550561 4.846342 3.489159 41 H 10.109766 8.807317 8.109351 2.451191 5.648232 42 H 3.933033 3.307922 2.066827 4.950829 12.109455 43 H 4.152510 2.770307 2.082223 5.049819 12.329882 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541158 0.000000 14 C 4.075740 3.610189 1.516141 0.000000 15 C 4.748512 4.147511 2.688467 1.558149 0.000000 16 C 5.153484 5.059459 3.900181 2.590437 1.483725 17 C 5.908316 5.761643 4.991179 3.821417 2.455346 18 C 6.492107 5.910963 5.304214 4.363911 2.818571 19 C 5.941257 4.987307 4.491116 3.864087 2.422901 20 C 4.984047 3.929937 3.168300 2.666629 1.473652 21 C 5.514692 4.809100 2.596000 1.471401 1.576112 22 C 6.628896 6.181075 3.869325 2.619495 2.689103 23 C 8.498927 8.396907 6.063806 4.791497 4.901587 24 C 8.812058 8.385770 6.017400 4.834620 4.750662 25 C 10.215642 9.658078 7.288915 6.184712 5.986742 26 C 11.294790 10.882635 8.483348 7.339650 7.202364 27 C 12.588229 12.072739 9.678516 8.584260 8.376369 28 C 12.910122 12.179141 9.842110 8.843015 8.525806 29 C 11.985278 11.104960 8.839380 7.917153 7.532909 30 C 10.620917 9.802367 7.515811 6.549901 6.205189 31 C 14.307706 13.514874 11.197291 10.235464 9.882700 32 H 1.080469 3.133794 4.463157 4.899208 5.536057 33 H 3.147857 1.079836 2.883743 4.047579 4.417620 34 H 5.199851 5.465466 4.172768 2.767810 2.221938 35 H 7.560439 6.962876 6.334100 5.356716 3.801081 36 H 5.993248 4.922225 2.756508 2.181299 2.207949 37 H 9.261946 9.314087 7.004424 5.732025 5.879293 38 H 11.216948 11.001172 8.601566 7.405178 7.374231 39 H 13.435915 13.013490 10.601908 9.482871 9.313093 40 H 12.418643 11.381228 9.209708 8.389528 7.931535 41 H 9.949227 8.987011 6.786238 5.912655 5.499486 42 H 4.146320 2.668712 1.085649 2.172399 2.890661 43 H 3.887883 3.187097 1.093252 2.118673 3.547962 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451234 0.000000 19 C 2.753379 2.364672 1.342919 0.000000 20 C 2.439972 2.730168 2.352954 1.327760 0.000000 21 C 2.641782 3.734293 4.059677 3.632849 2.647741 22 C 3.128124 4.172710 4.686545 4.607353 3.886698 23 C 4.790084 5.656441 6.386710 6.666203 6.162329 24 C 4.884362 5.635041 6.061675 6.220496 5.790627 25 C 6.137226 6.716057 6.954573 7.133730 6.849807 26 C 7.198758 7.755364 8.103926 8.401363 8.147654 27 C 8.404833 8.860823 9.075924 9.369785 9.204942 28 C 8.695328 9.062575 9.054586 9.247666 9.157051 29 C 7.845818 8.196951 8.046857 8.117479 8.028920 30 C 6.539537 6.989856 6.936784 6.983516 6.796782 31 C 10.057182 10.353735 10.262186 10.457825 10.434432 32 H 5.712759 6.406059 7.117414 6.712066 5.850005 33 H 5.494546 6.094520 5.990056 4.894951 3.895419 34 H 1.081341 2.107192 3.397247 3.834323 3.427681 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480819 4.386725 4.374310 3.697527 2.720656 37 H 5.621178 6.436099 7.254309 7.636108 7.173258 38 H 7.241012 7.862329 8.393676 8.765926 8.459326 39 H 9.259934 9.711431 9.997471 10.354853 10.196734 40 H 8.343507 8.613912 8.286003 8.266646 8.245534 41 H 5.996635 6.431930 6.235027 6.138284 5.939755 42 H 4.294287 5.224989 5.239460 4.222169 2.925573 43 H 4.685452 5.878158 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540254 1.474508 0.000000 26 C 6.101025 4.727544 3.028285 2.508331 1.398862 27 C 7.280013 5.975170 4.410516 3.777518 2.419809 28 C 7.443654 6.306686 5.215529 4.270787 2.796419 29 C 6.471957 5.509334 4.953619 3.761157 2.419309 30 C 5.113924 4.125235 3.772150 2.483227 1.398127 31 C 8.819407 7.723128 6.626446 5.705141 4.230785 32 H 6.348449 7.350286 9.046742 9.484212 10.919357 33 H 5.014034 6.459847 8.786269 8.610973 9.787365 34 H 2.967341 3.102828 4.351220 4.743591 6.085925 35 H 4.877110 5.313072 6.774187 6.362250 7.073245 36 H 1.084870 2.121855 4.471041 3.898656 4.925921 37 H 4.931402 3.482236 1.079464 2.207234 2.944341 38 H 6.306328 4.853534 2.729297 2.737261 2.159376 39 H 8.227123 6.870863 5.071100 4.652076 3.402575 40 H 6.925251 6.141056 5.894628 4.628627 3.402082 41 H 4.447591 3.718422 4.033946 2.669431 2.141462 42 H 2.762742 4.151788 6.481437 6.206899 7.346001 43 H 3.050943 4.061716 6.028472 6.063866 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397986 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453201 1.434367 2.454130 3.719961 32 H 11.932462 13.255533 13.655723 12.788384 11.412776 33 H 11.072784 12.192617 12.176345 11.025918 9.778809 34 H 7.005725 8.283717 8.744275 8.033736 6.708661 35 H 8.162671 9.020977 8.927925 7.947830 6.963332 36 H 6.255282 7.311975 7.287587 6.188034 4.900741 37 H 2.916129 4.251984 5.292871 5.313968 4.314306 38 H 1.083976 2.129457 3.382862 3.864922 3.395879 39 H 2.145607 1.083828 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622759 9.728082 9.736719 8.631365 7.368711 43 H 8.446469 9.647191 9.872833 8.940087 7.632129 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463360 4.162533 0.000000 34 H 10.136901 5.622688 6.053712 0.000000 35 H 10.050554 8.158384 6.985591 4.186687 0.000000 36 H 8.601253 6.922397 4.898853 3.975928 5.121019 37 H 6.633210 9.729425 9.759396 5.055996 7.586294 38 H 4.580809 11.775661 11.292057 6.888336 8.508185 39 H 2.671460 14.060657 13.174343 9.059366 9.920628 40 H 2.672928 13.270479 11.201562 8.650250 8.128844 41 H 4.597319 10.792744 8.889268 6.311668 6.308262 42 H 11.037743 5.196473 2.577772 4.780638 6.213942 43 H 11.225285 4.789990 3.559157 4.774575 7.292871 36 37 38 39 40 36 H 0.000000 37 H 5.542805 0.000000 38 H 6.619306 2.249308 0.000000 39 H 8.315972 4.701395 2.453658 0.000000 40 H 6.497724 6.335650 4.948827 4.293529 0.000000 41 H 4.081563 4.784173 4.286892 4.948528 2.479366 42 H 2.505699 7.486130 8.872293 10.704224 8.879126 43 H 3.184674 6.905680 8.509244 10.529639 9.356707 41 42 43 41 H 0.000000 42 H 6.531757 0.000000 43 H 6.980628 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183519 0.0636779 0.0615116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2420084779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.001358 0.001049 -0.000681 Rot= 1.000000 -0.000021 0.000012 0.000057 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2342 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2860 2680. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 7 cycles NFock= 7 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 -0.000000978 -0.000000027 -0.000000065 2 9 0.000000096 0.000001163 -0.000000167 3 9 0.000000651 -0.000000138 0.000000167 4 8 -0.000000128 -0.000000539 -0.000000515 5 1 -0.000000653 0.000000545 0.000000609 6 7 0.000000462 0.000000096 0.000000026 7 7 -0.000000236 -0.000000622 -0.000000438 8 7 -0.000000359 -0.000000117 -0.000000249 9 7 -0.000000042 -0.000000008 -0.000000022 10 7 -0.000000050 0.000000033 -0.000000231 11 6 -0.000000187 -0.000000663 0.000000879 12 6 0.000000644 -0.000000944 0.000000162 13 6 0.000000413 -0.000000630 0.000000297 14 6 -0.000000779 -0.000000212 -0.000000028 15 6 0.000001199 -0.000000154 -0.000000565 16 6 -0.000000020 0.000000747 -0.000000014 17 6 0.000000318 0.000000080 -0.000000088 18 6 0.000001288 0.000001146 0.000000028 19 6 0.000001009 0.000000709 0.000000082 20 6 0.000000290 -0.000000254 0.000000412 21 6 0.000000076 -0.000000172 0.000000162 22 6 0.000000237 0.000000110 -0.000000141 23 6 -0.000000535 0.000000200 -0.000000564 24 6 -0.000000435 -0.000000198 0.000000103 25 6 -0.000000209 0.000000100 -0.000000007 26 6 -0.000000488 0.000000149 -0.000000341 27 6 -0.000000488 0.000000457 0.000000168 28 6 -0.000000268 0.000000008 0.000000113 29 6 0.000000055 0.000000122 0.000000277 30 6 -0.000000051 -0.000000216 0.000000063 31 6 0.000000072 -0.000000116 -0.000000309 32 1 -0.000000239 -0.000000089 -0.000000002 33 1 0.000000538 -0.000000672 0.000000449 34 1 -0.000000166 0.000000590 -0.000000199 35 1 0.000000759 0.000000959 0.000000125 36 1 0.000000100 -0.000000404 0.000000223 37 1 -0.000001002 0.000000356 -0.000000310 38 1 -0.000000881 0.000000255 -0.000000246 39 1 -0.000000677 0.000000289 -0.000000347 40 1 0.000000327 -0.000000233 0.000000076 41 1 0.000000219 -0.000000098 0.000000042 42 1 0.000000221 -0.000000791 0.000000254 43 1 -0.000000104 -0.000000821 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001288 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000884 RMS 0.000000147 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 90 91 92 DE= -1.55D-08 DEPred=-1.59D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 4.77D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00014 0.00059 0.00267 0.00658 0.00968 Eigenvalues --- 0.01194 0.01512 0.01631 0.01655 0.01829 Eigenvalues --- 0.01897 0.01964 0.02034 0.02065 0.02103 Eigenvalues --- 0.02124 0.02170 0.02183 0.02193 0.02217 Eigenvalues --- 0.02226 0.02235 0.02256 0.02306 0.02398 Eigenvalues --- 0.02461 0.02549 0.02564 0.02622 0.02728 Eigenvalues --- 0.02889 0.03892 0.04403 0.05130 0.05722 Eigenvalues --- 0.05891 0.05951 0.06505 0.06714 0.07530 Eigenvalues --- 0.07869 0.08418 0.09209 0.09888 0.11923 Eigenvalues --- 0.13032 0.14022 0.15646 0.15792 0.15996 Eigenvalues --- 0.16000 0.16005 0.16020 0.16047 0.16058 Eigenvalues --- 0.16366 0.17639 0.19459 0.20630 0.21118 Eigenvalues --- 0.21943 0.22314 0.22675 0.23019 0.23897 Eigenvalues --- 0.24051 0.24115 0.24451 0.24510 0.24988 Eigenvalues --- 0.25034 0.25846 0.26038 0.27033 0.28079 Eigenvalues --- 0.29378 0.30458 0.30812 0.31923 0.32868 Eigenvalues --- 0.33190 0.34350 0.34597 0.34935 0.35011 Eigenvalues --- 0.35331 0.35364 0.35419 0.35452 0.35475 Eigenvalues --- 0.35502 0.35647 0.35715 0.35780 0.35890 Eigenvalues --- 0.36017 0.36236 0.36867 0.40821 0.41083 Eigenvalues --- 0.42587 0.42744 0.45141 0.46097 0.46711 Eigenvalues --- 0.46892 0.47957 0.48715 0.49099 0.49410 Eigenvalues --- 0.51111 0.51687 0.52287 0.53163 0.54573 Eigenvalues --- 0.55294 0.56492 0.57294 0.59361 0.61081 Eigenvalues --- 0.64824 0.68703 1.31468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.19963580D-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=F Rises=F RFO-DIIS coefs: 1.27592 -0.16215 -0.11377 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020811 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00002 0.00001 -0.00001 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00001 -0.00001 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74243 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00001 0.00000 -0.00001 1.87153 A3 1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 -0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 0.00000 -0.00000 2.15777 A11 2.12554 -0.00000 0.00000 -0.00000 0.00000 2.12555 A12 1.92750 0.00000 0.00000 -0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 0.00000 2.21069 A14 2.14497 -0.00000 -0.00000 0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 0.00000 1.90069 A18 1.95765 -0.00000 -0.00000 0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 0.00000 -0.00000 1.96938 A22 2.01223 0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 -0.00000 0.00000 0.00000 2.00276 A24 2.12871 -0.00000 -0.00000 0.00000 -0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00001 -0.00000 2.10599 A26 2.03766 -0.00000 0.00001 -0.00001 0.00000 2.03767 A27 2.14942 0.00000 0.00000 -0.00000 0.00000 2.14943 A28 1.94056 -0.00000 -0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A30 2.10240 0.00000 -0.00001 0.00001 -0.00000 2.10240 A31 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 -0.00000 -0.00000 0.00000 -0.00000 2.08072 A33 2.09962 -0.00000 0.00000 -0.00000 0.00000 2.09962 A34 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11062 A35 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 -0.00000 -0.00000 0.00000 -0.00000 2.08277 A37 2.01703 0.00000 0.00000 -0.00000 -0.00000 2.01703 A38 2.06810 -0.00000 -0.00000 0.00000 -0.00000 2.06810 A39 2.17864 0.00000 -0.00000 0.00000 0.00000 2.17864 A40 2.15606 -0.00000 -0.00000 0.00000 0.00000 2.15606 A41 2.05887 0.00000 -0.00000 0.00000 0.00000 2.05888 A42 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A43 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08827 A44 2.18784 -0.00000 0.00000 -0.00000 -0.00000 2.18784 A45 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 A46 2.15437 0.00000 -0.00000 0.00000 0.00000 2.15437 A47 1.93370 -0.00000 -0.00000 0.00000 0.00000 1.93370 A48 1.93570 -0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 -0.00000 -0.00000 0.00000 -0.00000 1.98956 A50 2.19598 -0.00000 -0.00000 0.00000 -0.00000 2.19598 A51 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A52 1.93504 0.00000 0.00000 -0.00000 0.00000 1.93504 A53 2.10160 -0.00000 0.00000 -0.00000 0.00000 2.10160 A54 2.24654 -0.00000 -0.00000 0.00000 -0.00000 2.24654 A55 1.99235 -0.00000 0.00000 0.00000 0.00000 1.99235 A56 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A57 2.21432 0.00000 -0.00000 -0.00000 -0.00000 2.21432 A58 2.12208 0.00000 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3.14088 A77 3.14204 -0.00000 0.00000 -0.00001 -0.00000 3.14204 D1 0.01156 -0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 -0.00000 -0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 0.00000 -0.00001 0.00000 -0.00000 -0.01056 D4 3.13530 -0.00000 -0.00004 -0.00000 -0.00004 3.13526 D5 -0.80112 -0.00000 -0.00004 0.00002 -0.00002 -0.80114 D6 1.75662 -0.00000 -0.00004 0.00002 -0.00002 1.75660 D7 2.97811 0.00000 -0.00004 0.00002 -0.00002 2.97809 D8 -0.00872 0.00000 0.00000 -0.00000 0.00000 -0.00872 D9 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D10 0.00911 -0.00000 -0.00000 0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 0.00001 -0.00000 0.00000 -3.12448 D12 0.00133 -0.00000 -0.00000 0.00000 -0.00000 0.00133 D13 3.12696 0.00000 0.00003 -0.00002 0.00001 3.12697 D14 0.00468 -0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 -0.00000 0.00000 -3.13748 D16 -0.00693 0.00000 0.00000 -0.00000 0.00000 -0.00693 D17 3.12702 -0.00000 -0.00001 0.00000 -0.00000 3.12702 D18 -3.13026 -0.00000 -0.00003 0.00002 -0.00001 -3.13027 D19 0.00370 -0.00000 -0.00004 0.00002 -0.00002 0.00368 D20 -0.88754 -0.00000 0.00002 -0.00001 0.00001 -0.88752 D21 -3.03922 0.00000 0.00002 -0.00001 0.00002 -3.03920 D22 1.17153 -0.00000 0.00002 -0.00001 0.00002 1.17155 D23 2.23414 0.00000 0.00006 -0.00003 0.00003 2.23417 D24 0.08246 0.00000 0.00006 -0.00003 0.00004 0.08250 D25 -1.98997 0.00000 0.00006 -0.00003 0.00003 -1.98994 D26 -0.00918 0.00000 0.00000 0.00000 0.00001 -0.00917 D27 -3.12878 -0.00000 0.00001 0.00000 0.00001 -3.12878 D28 0.00074 0.00000 -0.00001 -0.00000 -0.00001 0.00073 D29 -3.13919 0.00000 0.00001 0.00000 0.00001 -3.13917 D30 1.14013 0.00000 0.00002 -0.00001 0.00001 1.14014 D31 -1.37352 0.00000 0.00002 -0.00002 0.00001 -1.37352 D32 -2.68109 -0.00000 0.00001 -0.00001 0.00000 -2.68109 D33 -3.03255 0.00000 0.00001 -0.00001 0.00000 -3.03255 D34 0.73698 0.00000 0.00002 -0.00002 0.00000 0.73698 D35 -0.57059 -0.00000 0.00001 -0.00001 0.00000 -0.57059 D36 -0.93417 0.00000 0.00001 -0.00001 0.00000 -0.93417 D37 2.83536 0.00000 0.00002 -0.00002 0.00000 2.83536 D38 1.52779 -0.00000 0.00001 -0.00001 0.00000 1.52780 D39 -0.04784 0.00000 0.00001 0.00000 0.00001 -0.04783 D40 -2.56729 0.00000 -0.00001 0.00001 -0.00000 -2.56729 D41 2.45171 -0.00000 0.00000 0.00001 0.00001 2.45172 D42 -0.06774 -0.00000 -0.00002 0.00002 -0.00000 -0.06774 D43 0.09723 0.00000 -0.00001 0.00001 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 0.00000 -0.00000 0.00000 -0.00000 -2.35269 D46 0.21415 0.00000 0.00000 -0.00000 0.00000 0.21415 D47 -2.87674 -0.00000 -0.00003 0.00001 -0.00001 -2.87675 D48 0.27801 -0.00000 -0.00003 0.00002 -0.00001 0.27800 D49 -0.28584 0.00000 -0.00001 0.00000 -0.00001 -0.28584 D50 2.86891 0.00000 -0.00001 0.00000 -0.00000 2.86891 D51 2.28572 0.00000 -0.00003 0.00002 -0.00001 2.28571 D52 -0.84271 0.00000 -0.00003 0.00002 -0.00001 -0.84272 D53 0.08180 0.00000 0.00003 -0.00001 0.00002 0.08181 D54 3.06642 0.00000 0.00003 -0.00001 0.00002 3.06643 D55 -2.46766 0.00000 0.00000 0.00001 0.00001 -2.46765 D56 0.51696 0.00000 0.00001 0.00000 0.00001 0.51697 D57 1.25106 0.00000 0.00003 -0.00001 0.00002 1.25108 D58 -2.04751 0.00000 0.00003 -0.00001 0.00002 -2.04749 D59 -0.19822 0.00000 0.00002 -0.00001 0.00001 -0.19821 D60 -2.55590 0.00000 0.00002 -0.00001 0.00001 -2.55590 D61 2.32004 0.00000 -0.00001 0.00001 -0.00000 2.32004 D62 -0.03764 -0.00000 -0.00001 0.00001 -0.00000 -0.03764 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00001 -0.00001 0.00000 -2.83188 D68 0.50987 -0.00000 0.00001 -0.00001 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00001 0.00001 0.00000 -0.27417 D72 2.65291 -0.00000 -0.00001 0.00001 -0.00000 2.65291 D73 2.73280 0.00000 0.00000 -0.00001 -0.00001 2.73279 D74 -0.24570 -0.00000 0.00000 -0.00001 -0.00000 -0.24571 D75 -0.12201 0.00000 -0.00000 0.00001 0.00000 -0.12201 D76 2.99480 0.00000 -0.00001 0.00001 0.00000 2.99480 D77 1.21134 -0.00000 -0.00001 0.00001 -0.00000 1.21134 D78 -1.95503 -0.00000 -0.00002 0.00001 -0.00000 -1.95503 D79 -2.71493 0.00000 -0.00001 0.00001 0.00000 -2.71492 D80 0.40189 0.00000 -0.00002 0.00002 -0.00000 0.40189 D81 0.00799 -0.00000 0.00001 -0.00000 0.00001 0.00800 D82 -3.13543 -0.00000 -0.00001 -0.00001 -0.00002 -3.13544 D83 -3.13832 0.00000 0.00004 0.00000 0.00005 -3.13827 D84 0.00145 -0.00000 0.00002 -0.00000 0.00002 0.00147 D85 -3.10067 0.00000 0.00033 0.00001 0.00034 -3.10033 D86 0.04104 0.00000 0.00034 0.00001 0.00035 0.04139 D87 0.04282 0.00000 0.00036 0.00001 0.00037 0.04319 D88 -3.09865 0.00000 0.00036 0.00001 0.00037 -3.09828 D89 -3.13971 0.00000 0.00002 0.00000 0.00003 -3.13968 D90 0.00468 0.00000 0.00005 0.00000 0.00005 0.00473 D91 0.00176 -0.00000 0.00002 0.00000 0.00002 0.00178 D92 -3.13704 -0.00000 0.00004 -0.00000 0.00004 -3.13699 D93 3.14025 -0.00000 -0.00002 -0.00000 -0.00002 3.14023 D94 -0.00083 -0.00000 -0.00002 -0.00000 -0.00002 -0.00085 D95 -0.00122 -0.00000 -0.00002 -0.00000 -0.00002 -0.00124 D96 3.14089 0.00000 -0.00002 0.00000 -0.00002 3.14087 D97 -0.00114 0.00000 -0.00001 0.00000 -0.00001 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13770 0.00000 -0.00003 0.00000 -0.00003 3.13767 D100 -0.00246 0.00000 -0.00002 -0.00000 -0.00002 -0.00248 D101 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14012 0.00000 -0.00002 0.00000 -0.00002 3.14011 D104 -0.00054 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D105 0.00057 -0.00000 0.00001 0.00000 0.00001 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00001 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00001 0.00000 0.00001 -3.14092 D112 0.00014 -0.00000 0.00001 -0.00000 0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001204 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-1.903204D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674430 5.298329 7.287585 2 9 0 -1.138055 7.910591 3.752484 3 9 0 3.818695 9.714056 3.890296 4 8 0 3.131787 5.688420 4.876423 5 1 0 3.392926 5.428577 3.966926 6 7 0 5.362000 7.361402 0.982700 7 7 0 4.546641 5.968696 2.548567 8 7 0 5.013003 7.103281 3.124363 9 7 0 2.002970 7.549958 8.467925 10 7 0 -0.396957 9.351707 15.462529 11 6 0 4.776042 6.175417 1.265680 12 6 0 5.488614 7.918868 2.171543 13 6 0 4.923095 7.276427 4.564227 14 6 0 3.513664 7.003138 5.051567 15 6 0 2.371912 8.053207 4.904686 16 6 0 1.031611 7.535120 4.535065 17 6 0 0.075979 8.370243 4.094189 18 6 0 0.272285 9.802969 4.216034 19 6 0 1.549437 10.217250 4.189911 20 6 0 2.586978 9.407347 4.364591 21 6 0 3.010217 7.632040 6.282843 22 6 0 2.259048 6.940578 7.350213 23 6 0 1.041830 5.497510 8.870146 24 6 0 1.310594 6.747813 9.347476 25 6 0 0.937087 7.290386 10.666672 26 6 0 0.276720 6.508462 11.620257 27 6 0 -0.068636 7.033704 12.852561 28 6 0 0.244918 8.362050 13.155124 29 6 0 0.905554 9.152207 12.211238 30 6 0 1.246210 8.617254 10.980712 31 6 0 -0.110380 8.910294 14.432073 32 1 0 4.511022 5.444716 0.515176 33 1 0 5.902963 8.892656 2.386243 34 1 0 0.828070 6.477935 4.636212 35 1 0 -0.575448 10.420229 4.506589 36 1 0 3.610390 8.438041 6.691618 37 1 0 0.516754 4.688289 9.354603 38 1 0 0.028913 5.475497 11.404436 39 1 0 -0.579932 6.420422 13.585461 40 1 0 1.148361 10.182079 12.446457 41 1 0 1.757896 9.222412 10.243104 42 1 0 5.251699 8.282824 4.804683 43 1 0 5.584097 6.553598 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218326 0.000000 3 F 5.969765 5.276443 0.000000 4 O 2.844251 4.942958 4.201194 0.000000 5 H 3.741252 5.170703 4.307259 0.981273 0.000000 6 N 7.589863 7.086892 4.046095 4.788925 4.064317 7 N 5.581871 6.126675 4.044486 2.738481 1.906444 8 N 5.633502 6.235527 2.971392 2.934369 2.477740 9 N 2.563391 5.677278 5.379114 4.199814 5.166355 10 N 9.356828 11.821641 12.321510 11.744673 12.724113 11 C 6.830273 6.646170 4.508558 3.997275 3.125302 12 C 6.898487 6.812649 2.994235 4.224442 3.717104 13 C 4.677968 6.148059 2.759695 2.414129 2.472395 14 C 3.359901 4.914222 2.964907 1.380213 1.915793 15 C 3.708644 3.696996 2.424992 2.484034 2.968256 16 C 3.604555 2.336849 3.596015 2.817369 3.214982 17 C 4.710571 1.342356 3.981875 4.140293 4.435283 18 C 5.629584 2.405209 3.562448 5.053947 5.379197 19 C 5.814378 3.568561 2.343610 4.846177 5.136104 20 C 5.124516 4.060890 1.355047 3.793311 4.079007 21 C 2.870547 4.867080 3.273027 2.402178 3.219501 22 C 1.744329 5.042310 4.700607 2.906752 3.875365 23 C 1.715912 6.063441 7.091484 4.511561 5.438195 24 C 2.544903 6.217063 6.698506 4.942607 5.918344 25 C 3.991264 7.245472 7.752233 6.396091 7.374555 26 C 4.710633 8.115997 9.087008 7.369069 8.333688 27 C 6.084305 9.204564 10.130046 8.698924 9.670230 28 C 6.771846 9.514519 10.021819 9.166199 10.145846 29 C 6.299675 8.790248 8.834033 8.411506 9.381957 30 C 4.983756 7.644042 7.621985 7.028216 7.998077 31 C 8.202167 10.775395 11.278862 10.592571 11.572156 32 H 7.343923 6.962239 5.486165 4.580628 3.628358 33 H 7.404244 7.239268 2.698341 4.914015 4.560558 34 H 3.022842 2.588267 4.469084 2.447070 2.850892 35 H 6.247380 2.680202 4.492994 6.022490 6.399674 36 H 3.736430 5.609317 3.085289 3.329326 4.065478 37 H 2.446410 6.671233 8.125257 5.281359 6.152028 38 H 4.437069 8.114424 9.422852 7.231053 8.163047 39 H 6.782660 9.960901 11.144154 9.495263 10.453878 40 H 7.123322 9.272137 8.975390 9.023988 9.976787 41 H 4.913297 7.227417 6.696774 6.570993 7.513782 42 H 5.279097 6.486496 2.222167 3.351135 3.507649 43 H 4.676411 6.979385 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709626 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206264 14.606276 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980080 3.824386 3.323743 3.617465 10.991851 16 C 5.603726 4.330738 4.245945 4.051068 11.169166 17 C 6.216200 5.305016 5.188445 4.849303 11.420425 18 C 6.505452 5.979316 5.563674 5.113698 11.275424 19 C 5.742622 5.452289 4.777916 5.061773 11.472120 20 C 4.829474 4.354600 3.568260 4.541840 11.492224 21 C 5.804795 4.367165 3.777133 2.407461 9.941465 22 C 7.095817 5.406795 5.046637 1.298538 8.870038 23 C 9.184213 7.243485 7.166780 2.301763 7.770744 24 C 9.314497 7.569952 7.249918 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040873 9.745071 3.741904 4.827104 27 C 13.057289 11.340517 10.975688 4.876792 3.506118 28 C 13.242120 11.693247 11.177446 5.071496 2.591436 29 C 12.212574 10.805529 10.180399 4.217098 3.508166 30 C 10.884721 9.434446 8.843250 2.833003 4.829710 31 C 14.602453 13.098036 12.545065 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522017 34 H 5.889414 4.294806 4.493374 4.148692 11.268025 35 H 7.551657 7.062988 6.644056 5.529818 11.009370 36 H 6.067869 4.913156 4.058844 2.554948 9.686201 37 H 10.035472 8.012587 8.053839 3.344276 7.738805 38 H 11.857953 9.953870 9.800533 4.101632 5.628009 39 H 13.965013 12.177801 11.881994 5.842637 3.485584 40 H 12.535099 11.281362 10.550635 4.846352 3.489157 41 H 10.109798 8.807365 8.109434 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950826 12.109480 43 H 4.152504 2.770317 2.082225 5.049821 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748506 4.147523 2.688463 1.558145 0.000000 16 C 5.153488 5.059484 3.900182 2.590438 1.483726 17 C 5.908326 5.761678 4.991183 3.821417 2.455347 18 C 6.492115 5.910996 5.304214 4.363910 2.818571 19 C 5.941256 4.987333 4.491116 3.864085 2.422901 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595998 1.471401 1.576113 22 C 6.628897 6.181082 3.869323 2.619494 2.689104 23 C 8.498929 8.396913 6.063803 4.791495 4.901589 24 C 8.812060 8.385776 6.017397 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294782 10.882614 8.483286 7.339633 7.202428 27 C 12.588224 12.072725 9.678470 8.584248 8.376418 28 C 12.910126 12.179155 9.842126 8.843019 8.525797 29 C 11.985291 11.105001 8.839455 7.917173 7.532842 30 C 10.620930 9.802408 7.515889 6.549923 6.205115 31 C 14.307711 13.514891 11.197312 10.235470 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883739 4.047589 4.417640 34 H 5.199855 5.465488 4.172770 2.767811 2.221938 35 H 7.560448 6.962909 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261952 9.314096 7.004428 5.732025 5.879289 38 H 11.216930 11.001124 8.601444 7.405142 7.374347 39 H 13.435904 13.013460 10.601827 9.482850 9.313175 40 H 12.418663 11.381291 9.209831 8.389560 7.931424 41 H 9.949248 8.987079 6.786383 5.912695 5.499342 42 H 4.146318 2.668711 1.085649 2.172398 2.890656 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451236 0.000000 19 C 2.753379 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352954 1.327760 0.000000 21 C 2.641781 3.734288 4.059668 3.632843 2.647742 22 C 3.128121 4.172700 4.686532 4.607345 3.886699 23 C 4.790082 5.656432 6.386699 6.666198 6.162331 24 C 4.884361 5.635031 6.061663 6.220491 5.790632 25 C 6.137217 6.716035 6.954550 7.133718 6.849810 26 C 7.198878 7.755529 8.104093 8.401486 8.147731 27 C 8.404922 8.860945 9.076049 9.369879 9.205005 28 C 8.695294 9.062514 9.054520 9.247626 9.157040 29 C 7.845667 8.196716 8.046602 8.117302 8.028833 30 C 6.539376 6.989611 6.936521 6.983331 6.796688 31 C 10.057138 10.353658 10.262103 10.457773 10.434414 32 H 5.712757 6.406063 7.117416 6.712059 5.849989 33 H 5.494580 6.094566 5.990103 4.894992 3.895449 34 H 1.081341 2.107192 3.397248 3.834322 3.427680 35 H 3.302621 2.190177 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697519 2.720658 37 H 5.621163 6.436072 7.254282 7.636090 7.173253 38 H 7.241251 7.862665 8.394008 8.766162 8.459467 39 H 9.260092 9.711657 9.997703 10.355022 10.196837 40 H 8.343270 8.613544 8.285596 8.266356 8.245386 41 H 5.996346 6.431501 6.234554 6.137940 5.939571 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723129 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046745 9.484214 10.919358 33 H 5.014043 6.459855 8.786275 8.610979 9.787374 34 H 2.967342 3.102827 4.351220 4.743592 6.085918 35 H 4.877096 5.313054 6.774170 6.362231 7.073210 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206894 7.346001 43 H 3.050944 4.061716 6.028470 6.063863 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655723 12.788383 11.412775 33 H 11.072760 12.192601 12.176363 11.025969 9.778860 34 H 7.005841 8.283800 8.744245 8.033601 6.708517 35 H 8.162866 9.021123 8.927837 7.947507 6.963004 36 H 6.255247 7.311950 7.287598 6.188083 4.900795 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728032 9.736735 8.631446 7.368794 43 H 8.446361 9.647111 9.872861 8.940220 7.632267 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136861 5.622688 6.053741 0.000000 35 H 10.050444 8.158388 6.985639 4.186687 0.000000 36 H 8.601267 6.922396 4.898859 3.975929 5.121002 37 H 6.633199 9.729431 9.759405 5.055982 7.586256 38 H 4.580810 11.775663 11.292000 6.888570 8.508580 39 H 2.671459 14.060660 13.174307 9.059516 9.920907 40 H 2.672927 13.270477 11.201641 8.650040 8.128329 41 H 4.597318 10.792742 8.889353 6.311416 6.307683 42 H 11.037765 5.196472 2.577769 4.780638 6.213936 43 H 11.225322 4.789994 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249334 0.000000 39 H 8.315928 4.701400 2.453659 0.000000 40 H 6.497802 6.335631 4.948827 4.293529 0.000000 41 H 4.081670 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872166 10.704136 8.879260 43 H 3.184677 6.905690 8.509031 10.529495 9.356920 41 42 43 41 H 0.000000 42 H 6.531915 0.000000 43 H 6.980877 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429037270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000234 0.000177 -0.000117 Rot= 1.000000 -0.000004 0.000002 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3264 1781. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2478 2421. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000678 0.000000082 -0.000000278 2 9 0.000000417 0.000001222 -0.000000136 3 9 0.000000833 -0.000000285 0.000000274 4 8 -0.000000468 0.000000028 0.000000040 5 1 -0.000000375 -0.000000308 -0.000000263 6 7 0.000000269 -0.000000473 0.000000337 7 7 -0.000000277 -0.000000468 0.000000071 8 7 0.000000177 -0.000000475 0.000000188 9 7 -0.000000127 -0.000000119 0.000000033 10 7 -0.000000063 0.000000078 0.000000054 11 6 -0.000000030 -0.000000146 -0.000000031 12 6 0.000000437 -0.000000519 0.000000003 13 6 -0.000000023 -0.000000622 0.000000114 14 6 0.000000013 -0.000000244 0.000000100 15 6 0.000000269 0.000000205 -0.000000158 16 6 0.000000122 0.000000445 -0.000000092 17 6 0.000000194 0.000001012 -0.000000032 18 6 0.000000672 0.000000417 0.000000014 19 6 0.000001091 0.000000531 0.000000221 20 6 0.000000542 0.000000032 0.000000220 21 6 0.000000003 -0.000000257 0.000000223 22 6 -0.000000271 -0.000000056 0.000000010 23 6 -0.000000694 0.000000163 -0.000000203 24 6 -0.000000371 0.000000174 -0.000000166 25 6 -0.000000330 0.000000059 -0.000000141 26 6 -0.000000616 0.000000184 -0.000000101 27 6 -0.000000451 0.000000373 -0.000000182 28 6 -0.000000203 0.000000078 -0.000000004 29 6 0.000000001 -0.000000237 0.000000126 30 6 0.000000066 0.000000042 0.000000099 31 6 0.000000070 -0.000000025 -0.000000317 32 1 -0.000000213 -0.000000178 -0.000000026 33 1 0.000000618 -0.000000731 0.000000294 34 1 -0.000000179 0.000000477 -0.000000157 35 1 0.000000938 0.000000953 0.000000041 36 1 0.000000287 -0.000000366 0.000000134 37 1 -0.000000938 0.000000244 -0.000000303 38 1 -0.000000858 0.000000220 -0.000000309 39 1 -0.000000708 0.000000251 -0.000000276 40 1 0.000000418 -0.000000149 0.000000123 41 1 0.000000274 -0.000000152 0.000000103 42 1 0.000000345 -0.000000631 0.000000234 43 1 -0.000000183 -0.000000828 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000386 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 0.000000053 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 90 91 93 DE= -2.60D-10 DEPred=-1.90D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00160 0.00264 0.00539 0.00778 Eigenvalues --- 0.01074 0.01527 0.01646 0.01668 0.01829 Eigenvalues --- 0.01890 0.01959 0.02041 0.02063 0.02093 Eigenvalues --- 0.02124 0.02170 0.02182 0.02198 0.02223 Eigenvalues --- 0.02233 0.02247 0.02267 0.02302 0.02379 Eigenvalues --- 0.02461 0.02548 0.02559 0.02621 0.02736 Eigenvalues --- 0.02874 0.03861 0.04400 0.04603 0.05720 Eigenvalues --- 0.05862 0.05894 0.06338 0.06724 0.07422 Eigenvalues --- 0.07705 0.08389 0.09172 0.09600 0.12005 Eigenvalues --- 0.13024 0.14192 0.15792 0.15864 0.15993 Eigenvalues --- 0.15999 0.16003 0.16018 0.16038 0.16057 Eigenvalues --- 0.16239 0.17757 0.19510 0.20716 0.21118 Eigenvalues --- 0.22031 0.22580 0.22644 0.23003 0.23936 Eigenvalues --- 0.24018 0.24163 0.24462 0.24523 0.24992 Eigenvalues --- 0.25084 0.25795 0.26139 0.27023 0.28101 Eigenvalues --- 0.29203 0.30463 0.30864 0.31688 0.32777 Eigenvalues --- 0.33202 0.33685 0.34374 0.34982 0.35040 Eigenvalues --- 0.35322 0.35368 0.35413 0.35444 0.35463 Eigenvalues --- 0.35482 0.35629 0.35679 0.35755 0.35888 Eigenvalues --- 0.36012 0.36242 0.36382 0.40895 0.42448 Eigenvalues --- 0.42732 0.43679 0.45054 0.46106 0.46561 Eigenvalues --- 0.46876 0.47843 0.48804 0.49172 0.49803 Eigenvalues --- 0.51059 0.51717 0.52323 0.52962 0.54483 Eigenvalues --- 0.55034 0.56589 0.56982 0.59263 0.60741 Eigenvalues --- 0.64891 0.67415 1.27330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.24878617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94495 0.05505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 2.50911 R32 2.79120 0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04835 R47 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 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0.00472 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000014 0.000004 NO Predicted change in Energy=-5.093508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674433 5.298324 7.287589 2 9 0 -1.138055 7.910574 3.752485 3 9 0 3.818692 9.714056 3.890311 4 8 0 3.131792 5.688416 4.876423 5 1 0 3.392930 5.428574 3.966925 6 7 0 5.362001 7.361416 0.982701 7 7 0 4.546634 5.968708 2.548563 8 7 0 5.013003 7.103288 3.124363 9 7 0 2.002968 7.549956 8.467925 10 7 0 -0.396952 9.351710 15.462529 11 6 0 4.776036 6.175434 1.265676 12 6 0 5.488618 7.918876 2.171546 13 6 0 4.923096 7.276428 4.564227 14 6 0 3.513666 7.003133 5.051569 15 6 0 2.371911 8.053202 4.904685 16 6 0 1.031612 7.535109 4.535066 17 6 0 0.075979 8.370229 4.094186 18 6 0 0.272281 9.802955 4.216024 19 6 0 1.549432 10.217247 4.189909 20 6 0 2.586972 9.407341 4.364594 21 6 0 3.010218 7.632035 6.282844 22 6 0 2.259048 6.940574 7.350214 23 6 0 1.041833 5.497507 8.870150 24 6 0 1.310593 6.747813 9.347476 25 6 0 0.937085 7.290388 10.666671 26 6 0 0.276700 6.508472 11.620251 27 6 0 -0.068653 7.033715 12.852554 28 6 0 0.244921 8.362054 13.155124 29 6 0 0.905574 9.152203 12.211244 30 6 0 1.246228 8.617250 10.980718 31 6 0 -0.110374 8.910299 14.432073 32 1 0 4.511011 5.444739 0.515169 33 1 0 5.902972 8.892662 2.386249 34 1 0 0.828071 6.477925 4.636221 35 1 0 -0.575459 10.420213 4.506565 36 1 0 3.610388 8.438038 6.691618 37 1 0 0.516762 4.688285 9.354610 38 1 0 0.028875 5.475512 11.404424 39 1 0 -0.579964 6.420439 13.585449 40 1 0 1.148397 10.182071 12.446468 41 1 0 1.757928 9.222402 10.243115 42 1 0 5.251698 8.282825 4.804686 43 1 0 5.584099 6.553599 5.049811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969761 5.276446 0.000000 4 O 2.844255 4.942957 4.201194 0.000000 5 H 3.741258 5.170700 4.307262 0.981274 0.000000 6 N 7.589870 7.086890 4.046099 4.788929 4.064322 7 N 5.581875 6.126660 4.044481 2.738480 1.906444 8 N 5.633507 6.235524 2.971391 2.934371 2.477743 9 N 2.563391 5.677274 5.379102 4.199817 5.166358 10 N 9.356827 11.821643 12.321493 11.744675 12.724116 11 C 6.830279 6.646157 4.508554 3.997277 3.125305 12 C 6.898493 6.812652 2.994241 4.224446 3.717109 13 C 4.677971 6.148058 2.759692 2.414129 2.472396 14 C 3.359902 4.914222 2.964905 1.380212 1.915794 15 C 3.708646 3.696994 2.424989 2.484035 2.968256 16 C 3.604554 2.336849 3.596017 2.817368 3.214981 17 C 4.710571 1.342356 3.981877 4.140292 4.435279 18 C 5.629586 2.405207 3.562446 5.053945 5.379192 19 C 5.814383 3.568566 2.343609 4.846182 5.136107 20 C 5.124515 4.060888 1.355048 3.793311 4.079007 21 C 2.870547 4.867080 3.273020 2.402177 3.219502 22 C 1.744328 5.042308 4.700598 2.906754 3.875368 23 C 1.715912 6.063440 7.091476 4.511565 5.438200 24 C 2.544903 6.217059 6.698494 4.942611 5.918349 25 C 3.991265 7.245469 7.752219 6.396095 7.374559 26 C 4.710634 8.115982 9.086993 7.369074 8.333694 27 C 6.084305 9.204552 10.130029 8.698928 9.670235 28 C 6.771847 9.514520 10.021802 9.166202 10.145850 29 C 6.299675 8.790260 8.834017 8.411508 9.381959 30 C 4.983757 7.644053 7.621970 7.028217 7.998080 31 C 8.202167 10.775397 11.278845 10.592574 11.572159 32 H 7.343929 6.962220 5.486161 4.580629 3.628358 33 H 7.404252 7.239279 2.698354 4.914020 4.560565 34 H 3.022837 2.588267 4.469087 2.447070 2.850894 35 H 6.247388 2.680194 4.492993 6.022493 6.399671 36 H 3.736431 5.609317 3.085277 3.329325 4.065478 37 H 2.446410 6.671235 8.125250 5.281363 6.152033 38 H 4.437069 8.114397 9.422838 7.231059 8.163055 39 H 6.782661 9.960882 11.144138 9.495269 10.453884 40 H 7.123323 9.272157 8.975374 9.023988 9.976788 41 H 4.913297 7.227440 6.696760 6.570992 7.513782 42 H 5.279098 6.486497 2.222164 3.351135 3.507650 43 H 4.676415 6.979384 3.801262 2.606226 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633960 6.149266 0.000000 10 N 15.709623 14.235669 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839108 15.440181 12 C 1.319146 2.198325 1.341363 7.206265 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303768 14 C 4.483346 2.898637 2.443801 3.775277 11.366479 15 C 4.980078 3.824376 3.323741 3.617464 10.991851 16 C 5.603726 4.330726 4.245942 4.051065 11.169167 17 C 6.216195 5.304999 5.188439 4.849301 11.420429 18 C 6.505439 5.979295 5.563665 5.113701 11.275433 19 C 5.742616 5.452277 4.777913 5.061774 11.472120 20 C 4.829472 4.354589 3.568258 4.541835 11.492218 21 C 5.804795 4.367161 3.777132 2.407460 9.941464 22 C 7.095819 5.406794 5.046638 1.298538 8.870038 23 C 9.184218 7.243488 7.166783 2.301763 7.770743 24 C 9.314499 7.569953 7.249920 1.377108 6.862206 25 C 10.647263 8.982169 8.575228 2.457228 5.387853 26 C 11.821390 10.040877 9.745075 3.741904 4.827102 27 C 13.057290 11.340519 10.975690 4.876792 3.506116 28 C 13.242118 11.693245 11.177445 5.071496 2.591436 29 C 12.212569 10.805525 10.180395 4.217097 3.508167 30 C 10.884717 9.434442 8.843245 2.833002 4.829711 31 C 14.602450 13.098034 12.545062 6.472079 1.157070 32 H 2.148586 2.100119 3.132199 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348447 14.522014 34 H 5.889421 4.294802 4.493377 4.148685 11.268020 35 H 7.551642 7.062967 6.644048 5.529831 11.009393 36 H 6.067866 4.913151 4.058841 2.554948 9.686200 37 H 10.035479 8.012591 8.053843 3.344276 7.738804 38 H 11.857959 9.953877 9.800541 4.101633 5.628007 39 H 13.965016 12.177805 11.881999 5.842637 3.485581 40 H 12.535091 11.281355 10.550627 4.846352 3.489159 41 H 10.109792 8.807357 8.109426 2.451208 5.648231 42 H 3.933031 3.307922 2.066826 4.950824 12.109475 43 H 4.152503 2.770321 2.082225 5.049825 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089967 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075739 3.610201 1.516141 0.000000 15 C 4.748497 4.147525 2.688463 1.558147 0.000000 16 C 5.153479 5.059487 3.900181 2.590437 1.483725 17 C 5.908311 5.761678 4.991181 3.821417 2.455345 18 C 6.492092 5.910991 5.304212 4.363910 2.818570 19 C 5.941242 4.987333 4.491118 3.864091 2.422905 20 C 4.984026 3.929955 3.168299 2.666629 1.473650 21 C 5.514688 4.809109 2.595998 1.471400 1.576115 22 C 6.628897 6.181084 3.869324 2.619494 2.689106 23 C 8.498934 8.396917 6.063805 4.791495 4.901590 24 C 8.812060 8.385777 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986743 26 C 11.294784 10.882617 8.483291 7.339634 7.202424 27 C 12.588225 12.072727 9.678473 8.584249 8.376415 28 C 12.910124 12.179153 9.842125 8.843018 8.525797 29 C 11.985286 11.104996 8.839450 7.917171 7.532844 30 C 10.620925 9.802404 7.515884 6.549921 6.205118 31 C 14.307708 13.514887 11.197309 10.235468 9.882685 32 H 1.080469 3.133792 4.463157 4.899205 5.536035 33 H 3.147856 1.079836 2.883740 4.047596 4.417648 34 H 5.199855 5.465497 4.172771 2.767811 2.221938 35 H 7.560424 6.962904 6.334099 5.356716 3.801083 36 H 5.993243 4.922228 2.756507 2.181300 2.207952 37 H 9.261958 9.314101 7.004429 5.732026 5.879291 38 H 11.216936 11.001130 8.601453 7.405145 7.374341 39 H 13.435906 13.013463 10.601832 9.482851 9.313170 40 H 12.418656 11.381283 9.209822 8.389557 7.931428 41 H 9.949241 8.987072 6.786374 5.912692 5.499349 42 H 4.146317 2.668711 1.085649 2.172399 2.890658 43 H 3.887886 3.187085 1.093252 2.118674 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451234 0.000000 19 C 2.753386 2.364677 1.342920 0.000000 20 C 2.439971 2.730166 2.352950 1.327762 0.000000 21 C 2.641780 3.734289 4.059672 3.632849 2.647741 22 C 3.128119 4.172700 4.686536 4.607350 3.886696 23 C 4.790081 5.656433 6.386703 6.666202 6.162328 24 C 4.884358 5.635030 6.061666 6.220492 5.790626 25 C 6.137215 6.716035 6.954553 7.133717 6.849803 26 C 7.198869 7.755519 8.104086 8.401478 8.147721 27 C 8.404915 8.860937 9.076044 9.369872 9.204994 28 C 8.695293 9.062516 9.054527 9.247625 9.157033 29 C 7.845673 8.196727 8.046619 8.117308 8.028830 30 C 6.539382 6.989622 6.936538 6.983338 6.796686 31 C 10.057138 10.353662 10.262111 10.457772 10.434408 32 H 5.712744 6.406042 7.117387 6.712041 5.849976 33 H 5.494590 6.094575 5.990108 4.895001 3.895460 34 H 1.081341 2.107193 3.397247 3.834329 3.427680 35 H 3.302622 2.190174 1.088157 2.157922 3.323708 36 H 3.480816 4.386718 4.374302 3.697522 2.720656 37 H 5.621163 6.436075 7.254287 7.636096 7.173250 38 H 7.241236 7.862645 8.393992 8.766149 8.459453 39 H 9.260081 9.711644 9.997693 10.355011 10.196825 40 H 8.343280 8.613563 8.285621 8.266367 8.245386 41 H 5.996358 6.431522 6.234582 6.137955 5.939573 42 H 4.294287 5.224990 5.239457 4.222169 2.925574 43 H 4.685453 5.878159 6.282430 5.517272 4.194776 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889073 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540253 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348443 7.350285 9.046749 9.484214 10.919357 33 H 5.014047 6.459859 8.786280 8.610982 9.787375 34 H 2.967339 3.102821 4.351215 4.743585 6.085911 35 H 4.877108 5.313065 6.774182 6.362244 7.073225 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931402 3.482236 1.079464 2.207232 2.944337 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071103 4.652075 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762736 4.151783 6.481431 6.206892 7.345998 43 H 3.050945 4.061720 6.028474 6.063868 7.327122 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255536 13.655721 12.788379 11.412771 33 H 11.072763 12.192602 12.176361 11.025964 9.778855 34 H 7.005828 8.283789 8.744240 8.033601 6.708518 35 H 8.162869 9.021129 8.927857 7.947540 6.963037 36 H 6.255248 7.311950 7.287596 6.188079 4.900791 37 H 2.916134 4.251985 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399744 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728031 9.736730 8.631437 7.368785 43 H 8.446372 9.647120 9.872864 8.940216 7.632263 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463377 4.162531 0.000000 34 H 10.136856 5.622685 6.053754 0.000000 35 H 10.050466 8.158355 6.985644 4.186687 0.000000 36 H 8.601265 6.922390 4.898859 3.975926 5.121014 37 H 6.633200 9.729437 9.759410 5.055979 7.586270 38 H 4.580809 11.775668 11.292007 6.888550 8.508570 39 H 2.671459 14.060663 13.174310 9.059501 9.920905 40 H 2.672927 13.270470 11.201632 8.650044 8.128373 41 H 4.597317 10.792735 8.889346 6.311422 6.307730 42 H 11.037758 5.196470 2.577770 4.780639 6.213941 43 H 11.225324 4.789996 3.559137 4.774577 7.292872 36 37 38 39 40 36 H 0.000000 37 H 5.542806 0.000000 38 H 6.619241 2.249333 0.000000 39 H 8.315929 4.701401 2.453659 0.000000 40 H 6.497796 6.335632 4.948827 4.293529 0.000000 41 H 4.081663 4.784156 4.286893 4.948528 2.479366 42 H 2.505693 7.486129 8.872171 10.704138 8.879247 43 H 3.184678 6.905693 8.509048 10.529508 9.356911 41 42 43 41 H 0.000000 42 H 6.531902 0.000000 43 H 6.980867 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430912418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000017 -0.000011 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2902 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2348 1827. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000469 0.000000182 -0.000000021 2 9 0.000000289 0.000001151 -0.000000263 3 9 0.000000696 -0.000000311 0.000000329 4 8 -0.000000413 -0.000000494 -0.000000531 5 1 -0.000000602 0.000000124 0.000000410 6 7 0.000000104 -0.000000511 0.000000156 7 7 0.000000136 0.000000048 -0.000000365 8 7 0.000000062 -0.000000197 0.000000357 9 7 0.000000101 -0.000000087 -0.000000170 10 7 -0.000000173 0.000000636 0.000001103 11 6 -0.000000288 -0.000001183 -0.000000299 12 6 0.000000402 -0.000000406 0.000000804 13 6 0.000000084 -0.000000693 0.000000136 14 6 0.000000169 0.000000519 -0.000000181 15 6 0.000000246 -0.000000850 0.000000746 16 6 -0.000000051 0.000000845 -0.000000166 17 6 0.000000540 0.000000308 -0.000000105 18 6 0.000000792 0.000001636 0.000000237 19 6 0.000000563 -0.000000643 0.000000118 20 6 0.000001156 0.000000908 -0.000000201 21 6 -0.000000285 -0.000000097 -0.000000244 22 6 -0.000000190 0.000000126 -0.000000178 23 6 -0.000000976 0.000000187 -0.000000227 24 6 -0.000000367 -0.000000154 0.000000010 25 6 -0.000000283 0.000000036 -0.000000081 26 6 -0.000000550 0.000000082 -0.000000305 27 6 -0.000000574 -0.000000007 -0.000000041 28 6 -0.000000008 0.000000101 -0.000000123 29 6 0.000000195 0.000000180 -0.000000066 30 6 0.000000024 -0.000000088 -0.000000057 31 6 -0.000000118 -0.000000523 -0.000000983 32 1 -0.000000214 -0.000000218 -0.000000088 33 1 0.000000621 -0.000000671 0.000000406 34 1 -0.000000138 0.000000567 -0.000000216 35 1 0.000001058 0.000000898 0.000000157 36 1 0.000000264 -0.000000428 0.000000147 37 1 -0.000000991 0.000000267 -0.000000312 38 1 -0.000000803 0.000000269 -0.000000248 39 1 -0.000000665 0.000000229 -0.000000240 40 1 0.000000351 -0.000000127 0.000000102 41 1 0.000000212 -0.000000119 0.000000097 42 1 0.000000302 -0.000000717 0.000000283 43 1 -0.000000209 -0.000000773 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001636 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001255 RMS 0.000000169 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 90 91 94 DE= 4.00D-11 DEPred=-5.09D-12 R=-7.86D+00 Trust test=-7.86D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00041 0.00240 0.00288 0.00561 0.00935 Eigenvalues --- 0.01326 0.01521 0.01616 0.01653 0.01829 Eigenvalues --- 0.01896 0.01960 0.02018 0.02069 0.02098 Eigenvalues --- 0.02122 0.02170 0.02182 0.02192 0.02222 Eigenvalues --- 0.02231 0.02236 0.02264 0.02302 0.02391 Eigenvalues --- 0.02450 0.02545 0.02560 0.02615 0.02725 Eigenvalues --- 0.02840 0.03824 0.04426 0.05143 0.05715 Eigenvalues --- 0.05876 0.05886 0.06472 0.06731 0.07512 Eigenvalues --- 0.07846 0.08360 0.09251 0.10374 0.12010 Eigenvalues --- 0.13084 0.13767 0.15681 0.15797 0.15989 Eigenvalues --- 0.16000 0.16005 0.16019 0.16034 0.16050 Eigenvalues --- 0.16354 0.17741 0.19481 0.20812 0.21121 Eigenvalues --- 0.22001 0.22397 0.22546 0.23002 0.23921 Eigenvalues --- 0.24007 0.24119 0.24464 0.24498 0.24987 Eigenvalues --- 0.25076 0.25823 0.25913 0.27020 0.28220 Eigenvalues --- 0.29244 0.30438 0.30649 0.31942 0.32841 Eigenvalues --- 0.33159 0.34025 0.34511 0.34997 0.35066 Eigenvalues --- 0.35260 0.35368 0.35394 0.35445 0.35453 Eigenvalues --- 0.35478 0.35632 0.35657 0.35749 0.35887 Eigenvalues --- 0.36010 0.36222 0.36388 0.40740 0.42405 Eigenvalues --- 0.42716 0.42945 0.44780 0.46097 0.46678 Eigenvalues --- 0.46781 0.47857 0.48672 0.49100 0.49660 Eigenvalues --- 0.51313 0.51655 0.52257 0.53138 0.54562 Eigenvalues --- 0.54999 0.56696 0.57038 0.59373 0.60844 Eigenvalues --- 0.64894 0.67866 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.07584701D-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: 0.05929 0.94071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 -0.00000 0.00000 2.78480 R25 2.97843 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74243 0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 -0.00000 2.05632 R31 2.50911 -0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 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0.00000 0.00000 0.00000 3.06643 D55 -2.46766 0.00000 0.00001 -0.00000 0.00001 -2.46765 D56 0.51696 0.00000 0.00001 -0.00000 0.00000 0.51697 D57 1.25107 -0.00000 0.00001 0.00000 0.00001 1.25108 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19822 0.00000 0.00000 -0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32003 0.00000 0.00000 -0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 -0.00000 0.00000 -0.03765 D63 3.13712 -0.00000 -0.00000 0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 0.00000 -0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83189 0.00000 0.00001 -0.00000 0.00001 -2.83188 D68 0.50986 0.00000 0.00001 -0.00000 0.00001 0.50987 D69 0.50105 0.00000 0.00001 -0.00000 0.00001 0.50106 D70 -2.44038 0.00000 0.00001 -0.00000 0.00001 -2.44037 D71 -0.27416 -0.00000 -0.00001 0.00000 -0.00001 -0.27417 D72 2.65292 -0.00000 -0.00001 0.00000 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D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.655240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674425 5.298329 7.287584 2 9 0 -1.138055 7.910589 3.752481 3 9 0 3.818695 9.714056 3.890300 4 8 0 3.131788 5.688419 4.876423 5 1 0 3.392929 5.428575 3.966927 6 7 0 5.362001 7.361404 0.982701 7 7 0 4.546644 5.968697 2.548568 8 7 0 5.013004 7.103282 3.124364 9 7 0 2.002968 7.549958 8.467925 10 7 0 -0.396951 9.351707 15.462531 11 6 0 4.776044 6.175418 1.265680 12 6 0 5.488614 7.918870 2.171544 13 6 0 4.923095 7.276428 4.564227 14 6 0 3.513664 7.003137 5.051567 15 6 0 2.371912 8.053205 4.904684 16 6 0 1.031611 7.535117 4.535062 17 6 0 0.075979 8.370241 4.094187 18 6 0 0.272284 9.802966 4.216033 19 6 0 1.549436 10.217249 4.189912 20 6 0 2.586977 9.407346 4.364592 21 6 0 3.010215 7.632039 6.282843 22 6 0 2.259045 6.940577 7.350212 23 6 0 1.041826 5.497511 8.870145 24 6 0 1.310592 6.747814 9.347475 25 6 0 0.937085 7.290387 10.666671 26 6 0 0.276718 6.508464 11.620257 27 6 0 -0.068636 7.033706 12.852561 28 6 0 0.244921 8.362051 13.155125 29 6 0 0.905557 9.152206 12.211239 30 6 0 1.246211 8.617254 10.980712 31 6 0 -0.110375 8.910294 14.432074 32 1 0 4.511026 5.444718 0.515176 33 1 0 5.902961 8.892659 2.386244 34 1 0 0.828070 6.477933 4.636209 35 1 0 -0.575450 10.420226 4.506587 36 1 0 3.610387 8.438041 6.691618 37 1 0 0.516750 4.688290 9.354602 38 1 0 0.028908 5.475499 11.404436 39 1 0 -0.579933 6.420424 13.585461 40 1 0 1.148367 10.182078 12.446458 41 1 0 1.757899 9.222411 10.243105 42 1 0 5.251699 8.282824 4.804684 43 1 0 5.584097 6.553599 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201194 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589865 7.086890 4.046097 4.788925 4.064318 7 N 5.581874 6.126676 4.044487 2.738482 1.906445 8 N 5.633504 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677278 5.379111 4.199815 5.166356 10 N 9.356827 11.821646 12.321505 11.744673 12.724113 11 C 6.830275 6.646169 4.508559 3.997276 3.125303 12 C 6.898489 6.812648 2.994236 4.224442 3.717105 13 C 4.677970 6.148060 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604554 2.336849 3.596016 2.817369 3.214984 17 C 4.710569 1.342356 3.981876 4.140294 4.435285 18 C 5.629581 2.405208 3.562448 5.053946 5.379199 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744329 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063440 7.091481 4.511563 5.438197 24 C 2.544903 6.217063 6.698502 4.942608 5.918346 25 C 3.991265 7.245473 7.752229 6.396092 7.374557 26 C 4.710633 8.115999 9.087005 7.369070 8.333690 27 C 6.084305 9.204566 10.130042 8.698925 9.670231 28 C 6.771846 9.514523 10.021814 9.166199 10.145847 29 C 6.299675 8.790253 8.834029 8.411507 9.381957 30 C 4.983756 7.644045 7.621981 7.028216 7.998078 31 C 8.202166 10.775400 11.278857 10.592571 11.572156 32 H 7.343926 6.962239 5.486168 4.580629 3.628358 33 H 7.404246 7.239266 2.698341 4.914015 4.560559 34 H 3.022842 2.588267 4.469084 2.447070 2.850893 35 H 6.247376 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281361 6.152030 38 H 4.437069 8.114424 9.422849 7.231054 8.163049 39 H 6.782660 9.960903 11.144150 9.495264 10.453879 40 H 7.123322 9.272142 8.975384 9.023988 9.976788 41 H 4.913297 7.227421 6.696769 6.570993 7.513782 42 H 5.279099 6.486497 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633963 6.149267 0.000000 10 N 15.709624 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303767 14 C 4.483344 2.898641 2.443801 3.775277 11.366480 15 C 4.980078 3.824385 3.323742 3.617466 10.991853 16 C 5.603724 4.330738 4.245944 4.051070 11.169170 17 C 6.216199 5.305016 5.188445 4.849303 11.420428 18 C 6.505450 5.979315 5.563673 5.113697 11.275426 19 C 5.742622 5.452290 4.777917 5.061771 11.472119 20 C 4.829474 4.354601 3.568260 4.541839 11.492222 21 C 5.804795 4.367165 3.777134 2.407461 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569954 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040875 9.745071 3.741904 4.827103 27 C 13.057289 11.340517 10.975688 4.876792 3.506117 28 C 13.242119 11.693247 11.177445 5.071496 2.591436 29 C 12.212572 10.805529 10.180398 4.217097 3.508166 30 C 10.884719 9.434446 8.843249 2.833003 4.829710 31 C 14.602452 13.098036 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889411 4.294806 4.493374 4.148695 11.268030 35 H 7.551655 7.062988 6.644056 5.529817 11.009373 36 H 6.067868 4.913156 4.058844 2.554947 9.686199 37 H 10.035474 8.012590 8.053841 3.344276 7.738804 38 H 11.857954 9.953872 9.800535 4.101632 5.628009 39 H 13.965013 12.177802 11.881995 5.842637 3.485584 40 H 12.535096 11.281361 10.550632 4.846352 3.489157 41 H 10.109796 8.807364 8.109432 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950826 12.109477 43 H 4.152504 2.770317 2.082225 5.049821 12.329923 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558145 0.000000 16 C 5.153486 5.059482 3.900182 2.590438 1.483726 17 C 5.908326 5.761676 4.991183 3.821418 2.455347 18 C 6.492114 5.910994 5.304214 4.363909 2.818570 19 C 5.941257 4.987332 4.491116 3.864086 2.422902 20 C 4.984037 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628898 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385776 6.017397 4.834619 4.750667 25 C 10.215645 9.658085 7.288916 6.184712 5.986745 26 C 11.294783 10.882614 8.483286 7.339633 7.202429 27 C 12.588225 12.072725 9.678470 8.584248 8.376419 28 C 12.910125 12.179154 9.842124 8.843019 8.525799 29 C 11.985291 11.104999 8.839454 7.917172 7.532844 30 C 10.620929 9.802406 7.515888 6.549922 6.205116 31 C 14.307710 13.514888 11.197309 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199854 5.465487 4.172770 2.767811 2.221938 35 H 7.560447 6.962908 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004429 5.732026 5.879290 38 H 11.216932 11.001125 8.601445 7.405143 7.374348 39 H 13.435904 13.013459 10.601826 9.482850 9.313176 40 H 12.418662 11.381288 9.209828 8.389559 7.931425 41 H 9.949247 8.987077 6.786381 5.912694 5.499344 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128121 4.172699 4.686530 4.607344 3.886697 23 C 4.790082 5.656431 6.386697 6.666196 6.162330 24 C 4.884363 5.635031 6.061661 6.220489 5.790630 25 C 6.137220 6.716036 6.954549 7.133716 6.849808 26 C 7.198880 7.755530 8.104091 8.401483 8.147729 27 C 8.404924 8.860946 9.076048 9.369877 9.205003 28 C 8.695297 9.062517 9.054521 9.247625 9.157038 29 C 7.845671 8.196719 8.046604 8.117301 8.028832 30 C 6.539380 6.989613 6.936522 6.983330 6.796687 31 C 10.057141 10.353661 10.262104 10.457771 10.434413 32 H 5.712755 6.406063 7.117415 6.712060 5.849990 33 H 5.494578 6.094564 5.990101 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697517 2.720656 37 H 5.621164 6.436071 7.254279 7.636089 7.173251 38 H 7.241253 7.862664 8.394006 8.766159 8.459464 39 H 9.260094 9.711658 9.997702 10.355020 10.196835 40 H 8.343274 8.613548 8.285598 8.266356 8.245385 41 H 5.996350 6.431504 6.234556 6.137939 5.939570 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919359 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102828 4.351222 4.743595 6.085922 35 H 4.877096 5.313052 6.774167 6.362229 7.073210 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028472 6.063864 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655723 12.788383 11.412775 33 H 11.072759 12.192599 12.176361 11.025966 9.778857 34 H 7.005844 8.283805 8.744249 8.033606 6.708522 35 H 8.162865 9.021123 8.927838 7.947510 6.963006 36 H 6.255246 7.311949 7.287596 6.188081 4.900793 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728031 9.736732 8.631443 7.368792 43 H 8.446362 9.647111 9.872860 8.940218 7.632265 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136865 5.622686 6.053740 0.000000 35 H 10.050447 8.158387 6.985637 4.186687 0.000000 36 H 8.601265 6.922395 4.898859 3.975929 5.121000 37 H 6.633198 9.729433 9.759406 5.055985 7.586253 38 H 4.580809 11.775665 11.292000 6.888573 8.508577 39 H 2.671459 14.060662 13.174306 9.059520 9.920907 40 H 2.672927 13.270476 11.201637 8.650045 8.128334 41 H 4.597317 10.792741 8.889350 6.311420 6.307687 42 H 11.037762 5.196472 2.577769 4.780639 6.213937 43 H 11.225320 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315927 4.701400 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081668 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872166 10.704135 8.879257 43 H 3.184678 6.905692 8.509032 10.529495 9.356917 41 42 43 41 H 0.000000 42 H 6.531912 0.000000 43 H 6.980875 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429007002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000019 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2268 210. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000615 0.000000143 -0.000000215 2 9 0.000000265 0.000001147 -0.000000166 3 9 0.000000827 -0.000000209 0.000000265 4 8 -0.000000419 -0.000000104 -0.000000061 5 1 -0.000000445 -0.000000151 -0.000000138 6 7 0.000000289 -0.000000532 0.000000106 7 7 -0.000000238 -0.000000228 0.000000067 8 7 0.000000094 -0.000000564 0.000000255 9 7 -0.000000111 -0.000000076 -0.000000040 10 7 -0.000000016 0.000000056 -0.000000024 11 6 -0.000000051 -0.000000238 -0.000000050 12 6 0.000000368 -0.000000627 0.000000256 13 6 0.000000028 -0.000000581 0.000000161 14 6 -0.000000010 -0.000000222 0.000000072 15 6 0.000000180 0.000000075 -0.000000023 16 6 0.000000134 0.000000434 -0.000000046 17 6 0.000000448 0.000000972 -0.000000028 18 6 0.000000777 0.000000567 0.000000082 19 6 0.000000822 0.000000594 0.000000148 20 6 0.000000639 -0.000000056 0.000000196 21 6 0.000000074 -0.000000235 0.000000065 22 6 -0.000000213 -0.000000076 -0.000000044 23 6 -0.000000717 0.000000132 -0.000000212 24 6 -0.000000372 0.000000097 -0.000000151 25 6 -0.000000312 0.000000050 -0.000000101 26 6 -0.000000644 0.000000157 -0.000000200 27 6 -0.000000563 0.000000196 -0.000000194 28 6 -0.000000154 0.000000092 -0.000000009 29 6 0.000000164 -0.000000078 0.000000081 30 6 0.000000101 -0.000000036 0.000000023 31 6 -0.000000073 0.000000056 -0.000000039 32 1 -0.000000240 -0.000000164 -0.000000030 33 1 0.000000673 -0.000000691 0.000000325 34 1 -0.000000168 0.000000574 -0.000000151 35 1 0.000000964 0.000000955 -0.000000025 36 1 0.000000247 -0.000000390 0.000000138 37 1 -0.000000954 0.000000259 -0.000000318 38 1 -0.000000890 0.000000265 -0.000000312 39 1 -0.000000759 0.000000261 -0.000000265 40 1 0.000000434 -0.000000147 0.000000144 41 1 0.000000297 -0.000000157 0.000000107 42 1 0.000000310 -0.000000714 0.000000231 43 1 -0.000000170 -0.000000811 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001147 RMS 0.000000383 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 0.000000052 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 90 91 95 DE= -3.82D-11 DEPred=-4.66D-11 R= 8.21D-01 Trust test= 8.21D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00252 0.00273 0.00673 0.00949 Eigenvalues --- 0.01230 0.01525 0.01616 0.01662 0.01830 Eigenvalues --- 0.01898 0.01960 0.02046 0.02078 0.02111 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02223 Eigenvalues --- 0.02234 0.02241 0.02258 0.02306 0.02384 Eigenvalues --- 0.02447 0.02543 0.02558 0.02622 0.02789 Eigenvalues --- 0.02809 0.03873 0.04428 0.05275 0.05715 Eigenvalues --- 0.05872 0.05889 0.06511 0.06709 0.07528 Eigenvalues --- 0.08170 0.08616 0.09250 0.10194 0.11402 Eigenvalues --- 0.13153 0.14368 0.15799 0.15871 0.15986 Eigenvalues --- 0.16000 0.16005 0.16016 0.16047 0.16062 Eigenvalues --- 0.16557 0.17738 0.19510 0.20566 0.21119 Eigenvalues --- 0.22043 0.22388 0.22662 0.23026 0.23893 Eigenvalues --- 0.24024 0.24191 0.24443 0.24544 0.24985 Eigenvalues --- 0.25096 0.25842 0.26307 0.27008 0.28236 Eigenvalues --- 0.29439 0.30499 0.30791 0.32034 0.32787 Eigenvalues --- 0.33291 0.34244 0.34480 0.34961 0.35084 Eigenvalues --- 0.35302 0.35362 0.35378 0.35450 0.35474 Eigenvalues --- 0.35496 0.35633 0.35705 0.35762 0.35898 Eigenvalues --- 0.36010 0.36246 0.36578 0.40969 0.42369 Eigenvalues --- 0.42731 0.43990 0.44681 0.46111 0.46559 Eigenvalues --- 0.46910 0.48099 0.48966 0.49161 0.49794 Eigenvalues --- 0.51290 0.51647 0.52425 0.53048 0.54585 Eigenvalues --- 0.54980 0.56640 0.57555 0.59374 0.61870 Eigenvalues --- 0.64900 0.68039 1.31421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.62315254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55092 0.44908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.037329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674427 5.298330 7.287585 2 9 0 -1.138056 7.910582 3.752479 3 9 0 3.818691 9.714057 3.890299 4 8 0 3.131790 5.688420 4.876425 5 1 0 3.392930 5.428576 3.966928 6 7 0 5.362004 7.361405 0.982702 7 7 0 4.546642 5.968699 2.548568 8 7 0 5.013004 7.103284 3.124364 9 7 0 2.002968 7.549958 8.467925 10 7 0 -0.396948 9.351706 15.462532 11 6 0 4.776044 6.175420 1.265681 12 6 0 5.488617 7.918871 2.171544 13 6 0 4.923095 7.276430 4.564228 14 6 0 3.513664 7.003138 5.051567 15 6 0 2.371910 8.053205 4.904684 16 6 0 1.031610 7.535115 4.535061 17 6 0 0.075977 8.370236 4.094185 18 6 0 0.272280 9.802962 4.216030 19 6 0 1.549431 10.217247 4.189909 20 6 0 2.586973 9.407345 4.364590 21 6 0 3.010214 7.632041 6.282843 22 6 0 2.259046 6.940578 7.350212 23 6 0 1.041827 5.497511 8.870145 24 6 0 1.310592 6.747814 9.347475 25 6 0 0.937086 7.290387 10.666672 26 6 0 0.276709 6.508467 11.620253 27 6 0 -0.068644 7.033709 12.852558 28 6 0 0.244922 8.362050 13.155126 29 6 0 0.905567 9.152204 12.211243 30 6 0 1.246221 8.617252 10.980717 31 6 0 -0.110373 8.910294 14.432075 32 1 0 4.511025 5.444720 0.515177 33 1 0 5.902966 8.892659 2.386245 34 1 0 0.828071 6.477930 4.636209 35 1 0 -0.575455 10.420220 4.506582 36 1 0 3.610385 8.438044 6.691617 37 1 0 0.516753 4.688290 9.354603 38 1 0 0.028891 5.475505 11.404429 39 1 0 -0.579949 6.420429 13.585455 40 1 0 1.148384 10.182073 12.446466 41 1 0 1.757915 9.222406 10.243112 42 1 0 5.251697 8.282827 4.804684 43 1 0 5.584097 6.553603 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844252 4.942958 4.201194 0.000000 5 H 3.741253 5.170703 4.307261 0.981273 0.000000 6 N 7.589865 7.086892 4.046098 4.788926 4.064319 7 N 5.581872 6.126671 4.044485 2.738481 1.906445 8 N 5.633504 6.235527 2.971393 2.934369 2.477742 9 N 2.563391 5.677280 5.379111 4.199814 5.166356 10 N 9.356828 11.821651 12.321506 11.744673 12.724113 11 C 6.830275 6.646167 4.508558 3.997276 3.125303 12 C 6.898489 6.812651 2.994238 4.224443 3.717106 13 C 4.677970 6.148059 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968256 16 C 3.604554 2.336849 3.596016 2.817368 3.214982 17 C 4.710569 1.342356 3.981876 4.140293 4.435283 18 C 5.629581 2.405208 3.562448 5.053946 5.379197 19 C 5.814376 3.568562 2.343610 4.846178 5.136106 20 C 5.124515 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875365 23 C 1.715912 6.063440 7.091481 4.511562 5.438196 24 C 2.544903 6.217064 6.698502 4.942608 5.918345 25 C 3.991265 7.245475 7.752229 6.396092 7.374556 26 C 4.710633 8.115994 9.087004 7.369070 8.333690 27 C 6.084305 9.204563 10.130041 8.698924 9.670231 28 C 6.771847 9.514527 10.021814 9.166199 10.145847 29 C 6.299675 8.790262 8.834030 8.411506 9.381957 30 C 4.983756 7.644055 7.621982 7.028215 7.998077 31 C 8.202167 10.775404 11.278858 10.592571 11.572156 32 H 7.343925 6.962235 5.486166 4.580629 3.628358 33 H 7.404248 7.239272 2.698347 4.914017 4.560561 34 H 3.022841 2.588267 4.469084 2.447069 2.850891 35 H 6.247376 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281360 6.152029 38 H 4.437069 8.114413 9.422847 7.231054 8.163049 39 H 6.782660 9.960896 11.144149 9.495264 10.453879 40 H 7.123322 9.272156 8.975387 9.023987 9.976787 41 H 4.913297 7.227437 6.696772 6.570991 7.513781 42 H 5.279099 6.486497 2.222166 3.351135 3.507649 43 H 4.676414 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149266 0.000000 10 N 15.709625 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303767 14 C 4.483345 2.898640 2.443800 3.775277 11.366479 15 C 4.980080 3.824383 3.323742 3.617466 10.991854 16 C 5.603726 4.330734 4.245944 4.051070 11.169172 17 C 6.216200 5.305012 5.188444 4.849304 11.420432 18 C 6.505451 5.979311 5.563673 5.113699 11.275430 19 C 5.742623 5.452287 4.777916 5.061773 11.472122 20 C 4.829476 4.354598 3.568260 4.541839 11.492224 21 C 5.804796 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314498 7.569952 7.249919 1.377109 6.862206 25 C 10.647263 8.982169 8.575227 2.457228 5.387853 26 C 11.821389 10.040874 9.745072 3.741904 4.827104 27 C 13.057290 11.340517 10.975689 4.876792 3.506118 28 C 13.242119 11.693245 11.177445 5.071496 2.591436 29 C 12.212573 10.805527 10.180397 4.217097 3.508166 30 C 10.884720 9.434444 8.843247 2.833002 4.829710 31 C 14.602453 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348446 14.522016 34 H 5.889414 4.294803 4.493374 4.148695 11.268032 35 H 7.551656 7.062984 6.644055 5.529820 11.009379 36 H 6.067869 4.913155 4.058844 2.554947 9.686199 37 H 10.035474 8.012588 8.053841 3.344276 7.738805 38 H 11.857955 9.953872 9.800536 4.101633 5.628009 39 H 13.965014 12.177802 11.881996 5.842637 3.485584 40 H 12.535096 11.281358 10.550630 4.846352 3.489158 41 H 10.109796 8.807361 8.109430 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109477 43 H 4.152503 2.770318 2.082225 5.049820 12.329922 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748503 4.147524 2.688463 1.558145 0.000000 16 C 5.153485 5.059485 3.900182 2.590438 1.483726 17 C 5.908323 5.761679 4.991183 3.821417 2.455346 18 C 6.492111 5.910997 5.304214 4.363909 2.818570 19 C 5.941255 4.987335 4.491116 3.864086 2.422902 20 C 4.984035 3.929954 3.168299 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869323 2.619494 2.689105 23 C 8.498931 8.396915 6.063804 4.791495 4.901589 24 C 8.812060 8.385777 6.017397 4.834619 4.750667 25 C 10.215644 9.658086 7.288915 6.184712 5.986745 26 C 11.294783 10.882616 8.483287 7.339633 7.202427 27 C 12.588224 12.072726 9.678470 8.584249 8.376418 28 C 12.910125 12.179155 9.842124 8.843019 8.525800 29 C 11.985290 11.104999 8.839451 7.917172 7.532846 30 C 10.620928 9.802407 7.515885 6.549921 6.205119 31 C 14.307710 13.514889 11.197309 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899207 5.536043 33 H 3.147857 1.079836 2.883740 4.047592 4.417643 34 H 5.199853 5.465489 4.172769 2.767811 2.221938 35 H 7.560444 6.962911 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216932 11.001127 8.601448 7.405144 7.374344 39 H 13.435904 13.013461 10.601828 9.482850 9.313174 40 H 12.418661 11.381288 9.209825 8.389559 7.931429 41 H 9.949246 8.987077 6.786377 5.912693 5.499349 42 H 4.146318 2.668712 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607345 3.886697 23 C 4.790082 5.656431 6.386697 6.666197 6.162330 24 C 4.884363 5.635032 6.061663 6.220490 5.790630 25 C 6.137220 6.716038 6.954551 7.133718 6.849808 26 C 7.198877 7.755526 8.104088 8.401481 8.147728 27 C 8.404922 8.860944 9.076046 9.369876 9.205002 28 C 8.695298 9.062520 9.054525 9.247627 9.157039 29 C 7.845676 8.196727 8.046613 8.117307 8.028835 30 C 6.539384 6.989622 6.936531 6.983337 6.796690 31 C 10.057143 10.353665 10.262109 10.457775 10.434414 32 H 5.712753 6.406059 7.117411 6.712057 5.849987 33 H 5.494583 6.094570 5.990107 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720656 37 H 5.621163 6.436071 7.254280 7.636089 7.173251 38 H 7.241246 7.862655 8.393998 8.766154 8.459461 39 H 9.260090 9.711652 9.997697 10.355016 10.196833 40 H 8.343281 8.613559 8.285612 8.266366 8.245390 41 H 5.996358 6.431517 6.234571 6.137951 5.939576 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919358 33 H 5.014045 6.459857 8.786277 8.610981 9.787375 34 H 2.967343 3.102828 4.351221 4.743595 6.085922 35 H 4.877097 5.313053 6.774168 6.362231 7.073213 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028471 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072762 12.192602 12.176363 11.025967 9.778858 34 H 7.005841 8.283802 8.744250 8.033610 6.708526 35 H 8.162862 9.021121 8.927843 7.947521 6.963018 36 H 6.255247 7.311950 7.287597 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728032 9.736732 8.631441 7.368789 43 H 8.446364 9.647113 9.872858 8.940214 7.632261 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136867 5.622684 6.053744 0.000000 35 H 10.050453 8.158382 6.985643 4.186687 0.000000 36 H 8.601265 6.922395 4.898860 3.975929 5.121001 37 H 6.633199 9.729432 9.759408 5.055984 7.586255 38 H 4.580809 11.775664 11.292003 6.888566 8.508568 39 H 2.671459 14.060661 13.174309 9.059515 9.920901 40 H 2.672927 13.270475 11.201637 8.650051 8.128351 41 H 4.597318 10.792740 8.889350 6.311428 6.307705 42 H 11.037761 5.196472 2.577770 4.780639 6.213937 43 H 11.225319 4.789995 3.559139 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315928 4.701400 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081665 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872169 10.704137 8.879253 43 H 3.184678 6.905691 8.509037 10.529498 9.356911 41 42 43 41 H 0.000000 42 H 6.531908 0.000000 43 H 6.980868 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428856415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2848 1708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1151 255. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000662 0.000000112 -0.000000209 2 9 0.000000275 0.000001167 -0.000000177 3 9 0.000000798 -0.000000231 0.000000261 4 8 -0.000000411 -0.000000116 -0.000000067 5 1 -0.000000429 -0.000000122 -0.000000107 6 7 0.000000250 -0.000000463 0.000000190 7 7 -0.000000160 -0.000000344 0.000000022 8 7 0.000000102 -0.000000528 0.000000131 9 7 -0.000000108 -0.000000077 0.000000012 10 7 -0.000000025 0.000000088 0.000000027 11 6 -0.000000057 -0.000000306 0.000000000 12 6 0.000000359 -0.000000528 0.000000245 13 6 0.000000046 -0.000000604 0.000000136 14 6 -0.000000029 -0.000000227 0.000000026 15 6 0.000000230 0.000000078 0.000000035 16 6 0.000000131 0.000000492 -0.000000085 17 6 0.000000398 0.000000849 -0.000000037 18 6 0.000000765 0.000000710 0.000000065 19 6 0.000000915 0.000000420 0.000000196 20 6 0.000000629 0.000000052 0.000000145 21 6 0.000000061 -0.000000202 0.000000054 22 6 -0.000000242 -0.000000071 -0.000000048 23 6 -0.000000719 0.000000172 -0.000000220 24 6 -0.000000369 0.000000071 -0.000000123 25 6 -0.000000315 0.000000051 -0.000000099 26 6 -0.000000558 0.000000167 -0.000000195 27 6 -0.000000492 0.000000140 -0.000000168 28 6 -0.000000150 0.000000068 -0.000000066 29 6 0.000000104 -0.000000032 0.000000019 30 6 0.000000028 -0.000000054 0.000000010 31 6 -0.000000076 0.000000045 -0.000000055 32 1 -0.000000218 -0.000000181 -0.000000021 33 1 0.000000633 -0.000000694 0.000000322 34 1 -0.000000179 0.000000546 -0.000000167 35 1 0.000000952 0.000000946 0.000000039 36 1 0.000000257 -0.000000388 0.000000148 37 1 -0.000000955 0.000000272 -0.000000319 38 1 -0.000000835 0.000000249 -0.000000279 39 1 -0.000000702 0.000000252 -0.000000236 40 1 0.000000377 -0.000000130 0.000000133 41 1 0.000000241 -0.000000137 0.000000094 42 1 0.000000312 -0.000000696 0.000000238 43 1 -0.000000173 -0.000000814 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000373 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 0.000000032 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 90 91 96 DE= -4.55D-13 DEPred=-1.04D-11 R= 4.38D-02 Trust test= 4.38D-02 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00261 0.00300 0.00679 0.00868 Eigenvalues --- 0.01287 0.01526 0.01635 0.01661 0.01829 Eigenvalues --- 0.01898 0.01965 0.02026 0.02077 0.02103 Eigenvalues --- 0.02123 0.02170 0.02182 0.02197 0.02223 Eigenvalues --- 0.02233 0.02245 0.02266 0.02302 0.02392 Eigenvalues --- 0.02445 0.02546 0.02559 0.02618 0.02732 Eigenvalues --- 0.02848 0.03865 0.04446 0.05234 0.05715 Eigenvalues --- 0.05840 0.05881 0.06497 0.06716 0.07512 Eigenvalues --- 0.08247 0.08458 0.09257 0.10431 0.12073 Eigenvalues --- 0.13152 0.14314 0.15718 0.15796 0.15984 Eigenvalues --- 0.16000 0.16004 0.16014 0.16048 0.16060 Eigenvalues --- 0.16406 0.17757 0.19470 0.20733 0.21113 Eigenvalues --- 0.22015 0.22541 0.22687 0.23006 0.23936 Eigenvalues --- 0.24009 0.24131 0.24423 0.24487 0.24982 Eigenvalues --- 0.25081 0.25827 0.26219 0.27019 0.28207 Eigenvalues --- 0.29390 0.30332 0.30840 0.31990 0.32838 Eigenvalues --- 0.33214 0.34338 0.34524 0.34977 0.35066 Eigenvalues --- 0.35316 0.35368 0.35394 0.35447 0.35461 Eigenvalues --- 0.35480 0.35636 0.35675 0.35762 0.35892 Eigenvalues --- 0.36007 0.36231 0.36722 0.40783 0.42423 Eigenvalues --- 0.42731 0.42982 0.44958 0.46100 0.46642 Eigenvalues --- 0.46919 0.48073 0.48961 0.49182 0.49668 Eigenvalues --- 0.51288 0.51689 0.52396 0.53094 0.54568 Eigenvalues --- 0.54846 0.56542 0.57215 0.59374 0.60931 Eigenvalues --- 0.64895 0.68725 1.30926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.02147787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61485 0.38515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 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-0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25107 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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=-2.931422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674432 5.298326 7.287587 2 9 0 -1.138054 7.910586 3.752483 3 9 0 3.818696 9.714057 3.890305 4 8 0 3.131790 5.688418 4.876424 5 1 0 3.392928 5.428575 3.966927 6 7 0 5.361997 7.361407 0.982699 7 7 0 4.546638 5.968700 2.548565 8 7 0 5.013002 7.103283 3.124362 9 7 0 2.002970 7.549957 8.467925 10 7 0 -0.396957 9.351710 15.462528 11 6 0 4.776037 6.175423 1.265677 12 6 0 5.488614 7.918871 2.171543 13 6 0 4.923096 7.276427 4.564226 14 6 0 3.513666 7.003136 5.051568 15 6 0 2.371913 8.053204 4.904686 16 6 0 1.031612 7.535116 4.535065 17 6 0 0.075980 8.370238 4.094188 18 6 0 0.272285 9.802964 4.216032 19 6 0 1.549436 10.217249 4.189912 20 6 0 2.586977 9.407345 4.364593 21 6 0 3.010218 7.632038 6.282844 22 6 0 2.259049 6.940576 7.350213 23 6 0 1.041832 5.497509 8.870147 24 6 0 1.310594 6.747813 9.347476 25 6 0 0.937086 7.290387 10.666672 26 6 0 0.276713 6.508466 11.620255 27 6 0 -0.068642 7.033708 12.852559 28 6 0 0.244918 8.362052 13.155123 29 6 0 0.905559 9.152206 12.211239 30 6 0 1.246215 8.617253 10.980714 31 6 0 -0.110380 8.910296 14.432072 32 1 0 4.511015 5.444725 0.515173 33 1 0 5.902964 8.892659 2.386244 34 1 0 0.828071 6.477931 4.636213 35 1 0 -0.575451 10.420224 4.506583 36 1 0 3.610390 8.438040 6.691618 37 1 0 0.516758 4.688287 9.354606 38 1 0 0.028901 5.475501 11.404433 39 1 0 -0.579943 6.420428 13.585457 40 1 0 1.148371 10.182077 12.446459 41 1 0 1.757906 9.222409 10.243108 42 1 0 5.251700 8.282824 4.804684 43 1 0 5.584099 6.553598 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218327 0.000000 3 F 5.969763 5.276445 0.000000 4 O 2.844252 4.942958 4.201194 0.000000 5 H 3.741254 5.170702 4.307261 0.981273 0.000000 6 N 7.589865 7.086887 4.046097 4.788926 4.064319 7 N 5.581872 6.126668 4.044485 2.738481 1.906445 8 N 5.633504 6.235524 2.971392 2.934369 2.477742 9 N 2.563391 5.677277 5.379108 4.199815 5.166356 10 N 9.356828 11.821641 12.321501 11.744674 12.724113 11 C 6.830275 6.646162 4.508558 3.997276 3.125303 12 C 6.898489 6.812647 2.994238 4.224443 3.717106 13 C 4.677969 6.148058 2.759693 2.414129 2.472395 14 C 3.359902 4.914222 2.964906 1.380213 1.915794 15 C 3.708645 3.696995 2.424991 2.484034 2.968256 16 C 3.604556 2.336849 3.596016 2.817368 3.214982 17 C 4.710572 1.342356 3.981876 4.140293 4.435282 18 C 5.629585 2.405208 3.562448 5.053946 5.379196 19 C 5.814379 3.568563 2.343610 4.846178 5.136105 20 C 5.124516 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273024 2.402177 3.219501 22 C 1.744328 5.042310 4.700602 2.906753 3.875365 23 C 1.715912 6.063442 7.091480 4.511563 5.438196 24 C 2.544903 6.217062 6.698499 4.942608 5.918345 25 C 3.991265 7.245471 7.752225 6.396092 7.374556 26 C 4.710633 8.115993 9.087001 7.369070 8.333690 27 C 6.084305 9.204560 10.130038 8.698925 9.670231 28 C 6.771847 9.514519 10.021810 9.166200 10.145847 29 C 6.299675 8.790252 8.834025 8.411507 9.381957 30 C 4.983756 7.644045 7.621977 7.028216 7.998078 31 C 8.202167 10.775395 11.278853 10.592572 11.572157 32 H 7.343925 6.962228 5.486166 4.580628 3.628358 33 H 7.404247 7.239269 2.698345 4.914017 4.560561 34 H 3.022843 2.588267 4.469085 2.447070 2.850892 35 H 6.247382 2.680200 4.492994 6.022491 6.399673 36 H 3.736430 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671235 8.125253 5.281360 6.152029 38 H 4.437069 8.114416 9.422845 7.231055 8.163049 39 H 6.782660 9.960895 11.144146 9.495265 10.453880 40 H 7.123322 9.272143 8.975381 9.023988 9.976787 41 H 4.913297 7.227425 6.696766 6.570992 7.513782 42 H 5.279098 6.486496 2.222165 3.351135 3.507649 43 H 4.676413 6.979384 3.801263 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633961 6.149266 0.000000 10 N 15.709624 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898639 2.443800 3.775277 11.366480 15 C 4.980077 3.824381 3.323741 3.617465 10.991851 16 C 5.603723 4.330732 4.245942 4.051067 11.169166 17 C 6.216195 5.305009 5.188442 4.849302 11.420425 18 C 6.505445 5.979307 5.563670 5.113698 11.275424 19 C 5.742618 5.452284 4.777914 5.061772 11.472117 20 C 4.829472 4.354596 3.568259 4.541837 11.492220 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569952 7.249919 1.377109 6.862206 25 C 10.647262 8.982169 8.575228 2.457228 5.387853 26 C 11.821388 10.040874 9.745072 3.741904 4.827104 27 C 13.057289 11.340517 10.975689 4.876792 3.506118 28 C 13.242118 11.693246 11.177446 5.071496 2.591436 29 C 12.212572 10.805528 10.180398 4.217097 3.508166 30 C 10.884718 9.434445 8.843248 2.833003 4.829710 31 C 14.602451 13.098035 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348446 14.522016 34 H 5.889412 4.294802 4.493373 4.148691 11.268025 35 H 7.551649 7.062980 6.644052 5.529820 11.009374 36 H 6.067868 4.913154 4.058843 2.554948 9.686201 37 H 10.035474 8.012589 8.053841 3.344276 7.738805 38 H 11.857954 9.953873 9.800536 4.101632 5.628009 39 H 13.965013 12.177802 11.881996 5.842637 3.485584 40 H 12.535095 11.281359 10.550632 4.846352 3.489158 41 H 10.109795 8.807362 8.109431 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770318 2.082225 5.049823 12.329928 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748501 4.147523 2.688463 1.558146 0.000000 16 C 5.153482 5.059483 3.900182 2.590438 1.483725 17 C 5.908318 5.761675 4.991182 3.821417 2.455346 18 C 6.492105 5.910992 5.304213 4.363910 2.818570 19 C 5.941250 4.987331 4.491116 3.864087 2.422902 20 C 4.984033 3.929952 3.168299 2.666628 1.473652 21 C 5.514690 4.809108 2.595999 1.471400 1.576114 22 C 6.628896 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791495 4.901589 24 C 8.812059 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288917 6.184712 5.986743 26 C 11.294782 10.882615 8.483288 7.339633 7.202426 27 C 12.588224 12.072726 9.678472 8.584249 8.376417 28 C 12.910124 12.179154 9.842126 8.843019 8.525797 29 C 11.985289 11.104999 8.839454 7.917172 7.532842 30 C 10.620928 9.802406 7.515888 6.549922 6.205115 31 C 14.307709 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883740 4.047591 4.417642 34 H 5.199852 5.465488 4.172770 2.767811 2.221938 35 H 7.560438 6.962906 6.334098 5.356713 3.801081 36 H 5.993246 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216931 11.001126 8.601448 7.405143 7.374345 39 H 13.435904 13.013460 10.601829 9.482850 9.313173 40 H 12.418660 11.381288 9.209829 8.389559 7.931425 41 H 9.949246 8.987077 6.786381 5.912694 5.499344 42 H 4.146318 2.668712 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128121 4.172700 4.686533 4.607346 3.886697 23 C 4.790082 5.656433 6.386699 6.666199 6.162330 24 C 4.884361 5.635031 6.061662 6.220490 5.790629 25 C 6.137217 6.716035 6.954549 7.133716 6.849806 26 C 7.198875 7.755525 8.104088 8.401481 8.147726 27 C 8.404920 8.860941 9.076045 9.369874 9.205000 28 C 8.695293 9.062514 9.054520 9.247623 9.157035 29 C 7.845669 8.196718 8.046605 8.117301 8.028830 30 C 6.539378 6.989614 6.936524 6.983331 6.796685 31 C 10.057138 10.353658 10.262103 10.457770 10.434410 32 H 5.712749 6.406053 7.117404 6.712052 5.849984 33 H 5.494581 6.094567 5.990103 4.894993 3.895451 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302622 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374298 3.697518 2.720656 37 H 5.621164 6.436073 7.254283 7.636092 7.173251 38 H 7.241247 7.862658 8.394002 8.766156 8.459461 39 H 9.260088 9.711652 9.997698 10.355016 10.196832 40 H 8.343273 8.613548 8.285601 8.266357 8.245384 41 H 5.996350 6.431507 6.234561 6.137943 5.939570 42 H 4.294287 5.224990 5.239457 4.222168 2.925573 43 H 4.685453 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348445 7.350286 9.046746 9.484213 10.919357 33 H 5.014044 6.459856 8.786277 8.610980 9.787375 34 H 2.967342 3.102827 4.351220 4.743591 6.085918 35 H 4.877099 5.313056 6.774172 6.362233 7.073212 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206894 7.346000 43 H 3.050945 4.061718 6.028472 6.063866 7.327121 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655721 12.788381 11.412773 33 H 11.072761 12.192601 12.176362 11.025967 9.778858 34 H 7.005838 8.283798 8.744244 8.033602 6.708519 35 H 8.162865 9.021122 8.927840 7.947514 6.963012 36 H 6.255247 7.311950 7.287598 6.188082 4.900794 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728033 9.736734 8.631444 7.368792 43 H 8.446366 9.647116 9.872864 8.940220 7.632267 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136860 5.622683 6.053743 0.000000 35 H 10.050448 8.158374 6.985639 4.186687 0.000000 36 H 8.601266 6.922394 4.898859 3.975929 5.121004 37 H 6.633199 9.729432 9.759407 5.055983 7.586260 38 H 4.580809 11.775664 11.292002 6.888565 8.508575 39 H 2.671459 14.060660 13.174308 9.059513 9.920904 40 H 2.672927 13.270474 11.201638 8.650042 8.128340 41 H 4.597317 10.792739 8.889350 6.311419 6.307696 42 H 11.037763 5.196472 2.577770 4.780639 6.213938 43 H 11.225325 4.789995 3.559140 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249334 0.000000 39 H 8.315928 4.701400 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081667 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872168 10.704137 8.879257 43 H 3.184679 6.905692 8.509038 10.529501 9.356919 41 42 43 41 H 0.000000 42 H 6.531912 0.000000 43 H 6.980876 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430559123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2884. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2884. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2664 2461. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000680 0.000000114 -0.000000216 2 9 0.000000295 0.000001177 -0.000000173 3 9 0.000000763 -0.000000248 0.000000236 4 8 -0.000000427 -0.000000139 -0.000000076 5 1 -0.000000430 -0.000000126 -0.000000101 6 7 0.000000322 -0.000000452 0.000000185 7 7 -0.000000188 -0.000000318 0.000000024 8 7 0.000000084 -0.000000513 0.000000111 9 7 -0.000000076 -0.000000090 0.000000004 10 7 0.000000030 0.000000028 -0.000000081 11 6 -0.000000043 -0.000000332 0.000000053 12 6 0.000000335 -0.000000545 0.000000237 13 6 0.000000047 -0.000000604 0.000000108 14 6 -0.000000042 -0.000000194 0.000000021 15 6 0.000000253 0.000000051 0.000000124 16 6 0.000000093 0.000000543 -0.000000108 17 6 0.000000388 0.000000739 -0.000000089 18 6 0.000000759 0.000000818 0.000000039 19 6 0.000000901 0.000000268 0.000000172 20 6 0.000000711 0.000000170 0.000000164 21 6 0.000000024 -0.000000165 0.000000063 22 6 -0.000000226 -0.000000060 -0.000000034 23 6 -0.000000721 0.000000181 -0.000000223 24 6 -0.000000379 0.000000049 -0.000000118 25 6 -0.000000317 0.000000051 -0.000000097 26 6 -0.000000588 0.000000182 -0.000000228 27 6 -0.000000535 0.000000086 -0.000000212 28 6 -0.000000132 0.000000039 -0.000000101 29 6 0.000000190 -0.000000018 -0.000000021 30 6 0.000000054 -0.000000078 0.000000013 31 6 -0.000000153 0.000000153 0.000000168 32 1 -0.000000205 -0.000000183 -0.000000027 33 1 0.000000633 -0.000000704 0.000000319 34 1 -0.000000172 0.000000528 -0.000000177 35 1 0.000000938 0.000000951 0.000000097 36 1 0.000000259 -0.000000385 0.000000156 37 1 -0.000000961 0.000000280 -0.000000324 38 1 -0.000000881 0.000000267 -0.000000291 39 1 -0.000000745 0.000000262 -0.000000239 40 1 0.000000418 -0.000000127 0.000000161 41 1 0.000000270 -0.000000144 0.000000112 42 1 0.000000325 -0.000000698 0.000000243 43 1 -0.000000189 -0.000000812 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000378 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 0.000000039 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 90 91 97 DE= -2.09D-11 DEPred=-2.93D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00263 0.00317 0.00683 0.00896 Eigenvalues --- 0.01324 0.01525 0.01633 0.01680 0.01829 Eigenvalues --- 0.01899 0.01960 0.02040 0.02078 0.02106 Eigenvalues --- 0.02124 0.02170 0.02183 0.02200 0.02223 Eigenvalues --- 0.02234 0.02244 0.02267 0.02303 0.02398 Eigenvalues --- 0.02454 0.02546 0.02559 0.02623 0.02766 Eigenvalues --- 0.02850 0.03867 0.04435 0.05252 0.05715 Eigenvalues --- 0.05817 0.05886 0.06508 0.06707 0.07527 Eigenvalues --- 0.08223 0.08511 0.09269 0.10484 0.12137 Eigenvalues --- 0.13164 0.14247 0.15790 0.15843 0.15982 Eigenvalues --- 0.16000 0.16005 0.16014 0.16048 0.16059 Eigenvalues --- 0.16412 0.17747 0.19491 0.20627 0.21110 Eigenvalues --- 0.22039 0.22575 0.22701 0.23011 0.23911 Eigenvalues --- 0.24018 0.24161 0.24421 0.24540 0.24986 Eigenvalues --- 0.25087 0.25826 0.26257 0.27031 0.28215 Eigenvalues --- 0.29383 0.30359 0.30832 0.31998 0.32814 Eigenvalues --- 0.33257 0.34291 0.34478 0.34975 0.35091 Eigenvalues --- 0.35310 0.35368 0.35388 0.35446 0.35472 Eigenvalues --- 0.35483 0.35637 0.35705 0.35772 0.35893 Eigenvalues --- 0.36006 0.36246 0.36654 0.40839 0.42485 Eigenvalues --- 0.42734 0.43380 0.45147 0.46101 0.46633 Eigenvalues --- 0.46913 0.48064 0.48969 0.49200 0.49752 Eigenvalues --- 0.51309 0.51695 0.52383 0.52962 0.54550 Eigenvalues --- 0.54700 0.56454 0.57440 0.59420 0.61391 Eigenvalues --- 0.64874 0.68346 1.32213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.67134329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59905 0.40095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 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0.00000 0.00001 0.00001 3.06644 D55 -2.46766 0.00000 0.00000 0.00000 0.00001 -2.46765 D56 0.51696 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25107 0.00000 0.00000 0.00001 0.00001 1.25108 D58 -2.04749 -0.00000 0.00000 0.00001 0.00001 -2.04748 D59 -0.19821 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00472 D91 0.00178 -0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 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 0.000015 0.000004 NO Predicted change in Energy=-8.133700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674409 5.298336 7.287578 2 9 0 -1.138058 7.910582 3.752466 3 9 0 3.818687 9.714059 3.890294 4 8 0 3.131788 5.688422 4.876425 5 1 0 3.392935 5.428575 3.966931 6 7 0 5.362012 7.361398 0.982708 7 7 0 4.546658 5.968692 2.548577 8 7 0 5.013008 7.103284 3.124370 9 7 0 2.002961 7.549961 8.467923 10 7 0 -0.396924 9.351697 15.462544 11 6 0 4.776063 6.175410 1.265689 12 6 0 5.488617 7.918871 2.171548 13 6 0 4.923092 7.276435 4.564233 14 6 0 3.513660 7.003141 5.051567 15 6 0 2.371906 8.053206 4.904678 16 6 0 1.031607 7.535115 4.535052 17 6 0 0.075974 8.370236 4.094175 18 6 0 0.272275 9.802962 4.216023 19 6 0 1.549427 10.217248 4.189905 20 6 0 2.586969 9.407347 4.364585 21 6 0 3.010205 7.632044 6.282840 22 6 0 2.259035 6.940582 7.350208 23 6 0 1.041812 5.497517 8.870140 24 6 0 1.310584 6.747817 9.347472 25 6 0 0.937083 7.290388 10.666671 26 6 0 0.276709 6.508467 11.620254 27 6 0 -0.068637 7.033706 12.852562 28 6 0 0.244933 8.362047 13.155131 29 6 0 0.905574 9.152201 12.211247 30 6 0 1.246222 8.617251 10.980718 31 6 0 -0.110355 8.910287 14.432084 32 1 0 4.511052 5.444704 0.515188 33 1 0 5.902956 8.892664 2.386246 34 1 0 0.828069 6.477929 4.636197 35 1 0 -0.575461 10.420220 4.506576 36 1 0 3.610373 8.438049 6.691615 37 1 0 0.516735 4.688296 9.354596 38 1 0 0.028889 5.475505 11.404428 39 1 0 -0.579939 6.420425 13.585460 40 1 0 1.148394 10.182069 12.446471 41 1 0 1.757913 9.222407 10.243112 42 1 0 5.251691 8.282834 4.804687 43 1 0 5.584095 6.553610 5.049825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218315 0.000000 3 F 5.969763 5.276442 0.000000 4 O 2.844254 4.942961 4.201195 0.000000 5 H 3.741255 5.170711 4.307263 0.981273 0.000000 6 N 7.589864 7.086895 4.046100 4.788923 4.064316 7 N 5.581874 6.126686 4.044493 2.738482 1.906445 8 N 5.633505 6.235531 2.971396 2.934369 2.477740 9 N 2.563391 5.677287 5.379114 4.199814 5.166356 10 N 9.356828 11.821676 12.321512 11.744672 12.724112 11 C 6.830275 6.646179 4.508565 3.997275 3.125302 12 C 6.898488 6.812649 2.994237 4.224441 3.717103 13 C 4.677972 6.148061 2.759695 2.414129 2.472395 14 C 3.359903 4.914224 2.964907 1.380213 1.915794 15 C 3.708641 3.696996 2.424992 2.484034 2.968259 16 C 3.604549 2.336849 3.596015 2.817369 3.214987 17 C 4.710561 1.342356 3.981875 4.140295 4.435290 18 C 5.629572 2.405208 3.562448 5.053947 5.379203 19 C 5.814369 3.568562 2.343610 4.846178 5.136111 20 C 5.124511 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867079 3.273027 2.402177 3.219502 22 C 1.744328 5.042310 4.700606 2.906752 3.875366 23 C 1.715912 6.063440 7.091482 4.511563 5.438197 24 C 2.544903 6.217070 6.698505 4.942608 5.918345 25 C 3.991265 7.245487 7.752233 6.396091 7.374556 26 C 4.710633 8.116008 9.087008 7.369069 8.333689 27 C 6.084305 9.204581 10.130046 8.698924 9.670230 28 C 6.771847 9.514547 10.021820 9.166198 10.145846 29 C 6.299675 8.790281 8.834035 8.411505 9.381956 30 C 4.983756 7.644069 7.621986 7.028214 7.998077 31 C 8.202167 10.775427 11.278863 10.592570 11.572156 32 H 7.343925 6.962253 5.486174 4.580628 3.628358 33 H 7.404246 7.239263 2.698339 4.914014 4.560558 34 H 3.022839 2.588267 4.469083 2.447070 2.850894 35 H 6.247366 2.680201 4.492994 6.022490 6.399680 36 H 3.736432 5.609315 3.085287 3.329325 4.065478 37 H 2.446410 6.671232 8.125256 5.281361 6.152030 38 H 4.437069 8.114425 9.422851 7.231054 8.163049 39 H 6.782660 9.960915 11.144154 9.495264 10.453879 40 H 7.123322 9.272176 8.975392 9.023986 9.976787 41 H 4.913297 7.227449 6.696776 6.570991 7.513781 42 H 5.279102 6.486496 2.222166 3.351135 3.507649 43 H 4.676418 6.979387 3.801265 2.606229 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633963 6.149265 0.000000 10 N 15.709624 14.235669 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206263 14.606271 13 C 3.609320 2.432028 1.453021 4.882702 12.303759 14 C 4.483344 2.898642 2.443801 3.775276 11.366478 15 C 4.980079 3.824390 3.323744 3.617470 10.991862 16 C 5.603725 4.330744 4.245946 4.051077 11.169188 17 C 6.216204 5.305026 5.188449 4.849309 11.420452 18 C 6.505458 5.979326 5.563678 5.113701 11.275447 19 C 5.742630 5.452300 4.777922 5.061774 11.472134 20 C 4.829479 4.354608 3.568264 4.541842 11.492232 21 C 5.804796 4.367167 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575225 2.457228 5.387853 26 C 11.821387 10.040874 9.745070 3.741904 4.827104 27 C 13.057288 11.340516 10.975686 4.876792 3.506118 28 C 13.242118 11.693245 11.177442 5.071496 2.591436 29 C 12.212572 10.805527 10.180394 4.217097 3.508166 30 C 10.884719 9.434445 8.843245 2.833002 4.829710 31 C 14.602452 13.098034 12.545059 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348443 14.522010 34 H 5.889409 4.294809 4.493373 4.148705 11.268050 35 H 7.551663 7.062999 6.644061 5.529821 11.009399 36 H 6.067869 4.913157 4.058845 2.554945 9.686195 37 H 10.035473 8.012590 8.053841 3.344276 7.738805 38 H 11.857953 9.953872 9.800534 4.101632 5.628009 39 H 13.965012 12.177801 11.881993 5.842637 3.485584 40 H 12.535096 11.281358 10.550627 4.846352 3.489158 41 H 10.109796 8.807362 8.109428 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950823 12.109469 43 H 4.152504 2.770315 2.082224 5.049814 12.329906 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748508 4.147521 2.688463 1.558145 0.000000 16 C 5.153491 5.059481 3.900183 2.590438 1.483726 17 C 5.908335 5.761677 4.991184 3.821418 2.455346 18 C 6.492126 5.910998 5.304214 4.363910 2.818570 19 C 5.941268 4.987336 4.491116 3.864086 2.422901 20 C 4.984044 3.929953 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498931 8.396913 6.063804 4.791496 4.901589 24 C 8.812061 8.385774 6.017395 4.834619 4.750670 25 C 10.215645 9.658083 7.288911 6.184712 5.986750 26 C 11.294783 10.882613 8.483283 7.339632 7.202432 27 C 12.588225 12.072723 9.678465 8.584248 8.376424 28 C 12.910126 12.179151 9.842117 8.843017 8.525806 29 C 11.985291 11.104996 8.839445 7.917171 7.532853 30 C 10.620930 9.802404 7.515880 6.549921 6.205125 31 C 14.307711 13.514886 11.197302 10.235468 9.882696 32 H 1.080469 3.133793 4.463158 4.899209 5.536050 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199855 5.465483 4.172770 2.767811 2.221938 35 H 7.560460 6.962911 6.334098 5.356711 3.801080 36 H 5.993249 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732027 5.879290 38 H 11.216931 11.001124 8.601444 7.405143 7.374348 39 H 13.435904 13.013458 10.601823 9.482849 9.313180 40 H 12.418662 11.381285 9.209818 8.389558 7.931436 41 H 9.949248 8.987074 6.786372 5.912693 5.499354 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734287 4.059665 3.632841 2.647740 22 C 3.128123 4.172699 4.686528 4.607342 3.886697 23 C 4.790083 5.656430 6.386693 6.666193 6.162329 24 C 4.884369 5.635037 6.061664 6.220490 5.790632 25 C 6.137229 6.716047 6.954557 7.133721 6.849812 26 C 7.198887 7.755536 8.104095 8.401485 8.147732 27 C 8.404934 8.860957 9.076057 9.369882 9.205007 28 C 8.695312 9.062535 9.054537 9.247636 9.157046 29 C 7.845689 8.196741 8.046625 8.117315 8.028842 30 C 6.539395 6.989633 6.936540 6.983342 6.796695 31 C 10.057158 10.353683 10.262124 10.457785 10.434422 32 H 5.712763 6.406076 7.117430 6.712074 5.849999 33 H 5.494574 6.094561 5.990100 4.894990 3.895446 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302621 2.190177 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697514 2.720655 37 H 5.621164 6.436069 7.254275 7.636085 7.173250 38 H 7.241255 7.862664 8.394003 8.766157 8.459464 39 H 9.260102 9.711666 9.997708 10.355023 10.196839 40 H 8.343295 8.613575 8.285625 8.266375 8.245397 41 H 5.996368 6.431528 6.234579 6.137956 5.939581 42 H 4.294286 5.224989 5.239455 4.222165 2.925570 43 H 4.685455 5.878162 6.282431 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348449 7.350288 9.046747 9.484216 10.919360 33 H 5.014042 6.459854 8.786275 8.610977 9.787371 34 H 2.967345 3.102833 4.351226 4.743604 6.085935 35 H 4.877093 5.313049 6.774162 6.362231 7.073218 36 H 1.084869 2.121854 4.471040 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206891 7.345996 43 H 3.050943 4.061715 6.028471 6.063859 7.327108 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655725 12.788386 11.412778 33 H 11.072758 12.192597 12.176358 11.025962 9.778854 34 H 7.005854 8.283817 8.744266 8.033625 6.708539 35 H 8.162869 9.021132 8.927857 7.947534 6.963027 36 H 6.255245 7.311946 7.287593 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728027 9.736726 8.631435 7.368784 43 H 8.446355 9.647101 9.872845 8.940201 7.632250 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136884 5.622689 6.053734 0.000000 35 H 10.050470 8.158403 6.985636 4.186687 0.000000 36 H 8.601261 6.922397 4.898859 3.975931 5.120997 37 H 6.633199 9.729433 9.759405 5.055988 7.586247 38 H 4.580810 11.775665 11.291999 6.888578 8.508573 39 H 2.671459 14.060662 13.174304 9.059531 9.920913 40 H 2.672927 13.270479 11.201632 8.650067 8.128366 41 H 4.597318 10.792744 8.889346 6.311440 6.307713 42 H 11.037754 5.196472 2.577770 4.780638 6.213935 43 H 11.225305 4.789993 3.559143 4.774578 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497793 6.335631 4.948827 4.293529 0.000000 41 H 4.081662 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872166 10.704132 8.879246 43 H 3.184675 6.905692 8.509030 10.529487 9.356897 41 42 43 41 H 0.000000 42 H 6.531903 0.000000 43 H 6.980857 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425130590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000017 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3134 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2404 1988. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000626 0.000000109 -0.000000184 2 9 0.000000242 0.000001156 -0.000000168 3 9 0.000000763 -0.000000223 0.000000281 4 8 -0.000000388 -0.000000108 -0.000000136 5 1 -0.000000450 -0.000000097 -0.000000049 6 7 0.000000268 -0.000000437 0.000000129 7 7 -0.000000254 -0.000000288 0.000000017 8 7 0.000000087 -0.000000550 0.000000124 9 7 -0.000000151 -0.000000036 -0.000000057 10 7 -0.000000072 0.000000099 -0.000000006 11 6 -0.000000108 -0.000000266 0.000000043 12 6 0.000000474 -0.000000628 0.000000268 13 6 0.000000075 -0.000000567 0.000000180 14 6 -0.000000072 -0.000000280 0.000000047 15 6 0.000000257 0.000000129 -0.000000001 16 6 0.000000181 0.000000471 -0.000000038 17 6 0.000000393 0.000000834 -0.000000046 18 6 0.000000794 0.000000668 0.000000069 19 6 0.000000924 0.000000490 0.000000134 20 6 0.000000643 -0.000000002 0.000000171 21 6 0.000000056 -0.000000196 0.000000011 22 6 -0.000000171 -0.000000083 -0.000000042 23 6 -0.000000677 0.000000142 -0.000000223 24 6 -0.000000385 0.000000034 -0.000000102 25 6 -0.000000286 0.000000062 -0.000000084 26 6 -0.000000571 0.000000156 -0.000000156 27 6 -0.000000498 0.000000295 -0.000000129 28 6 -0.000000192 0.000000082 -0.000000009 29 6 0.000000047 -0.000000096 0.000000135 30 6 0.000000045 -0.000000035 0.000000045 31 6 0.000000012 -0.000000040 -0.000000224 32 1 -0.000000266 -0.000000144 -0.000000028 33 1 0.000000652 -0.000000717 0.000000324 34 1 -0.000000189 0.000000577 -0.000000147 35 1 0.000000930 0.000000961 0.000000033 36 1 0.000000245 -0.000000394 0.000000155 37 1 -0.000000961 0.000000271 -0.000000317 38 1 -0.000000843 0.000000240 -0.000000290 39 1 -0.000000712 0.000000264 -0.000000276 40 1 0.000000373 -0.000000156 0.000000111 41 1 0.000000262 -0.000000140 0.000000089 42 1 0.000000321 -0.000000726 0.000000231 43 1 -0.000000174 -0.000000829 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001156 RMS 0.000000377 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 0.000000068 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 90 91 98 DE= 3.37D-11 DEPred=-8.13D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00260 0.00283 0.00671 0.00876 Eigenvalues --- 0.01321 0.01532 0.01639 0.01661 0.01829 Eigenvalues --- 0.01898 0.01960 0.02031 0.02075 0.02104 Eigenvalues --- 0.02124 0.02170 0.02183 0.02198 0.02223 Eigenvalues --- 0.02234 0.02250 0.02276 0.02303 0.02394 Eigenvalues --- 0.02445 0.02545 0.02565 0.02619 0.02750 Eigenvalues --- 0.02846 0.03860 0.04448 0.05262 0.05715 Eigenvalues --- 0.05823 0.05885 0.06506 0.06717 0.07511 Eigenvalues --- 0.08258 0.08442 0.09265 0.10466 0.12205 Eigenvalues --- 0.13159 0.14185 0.15731 0.15794 0.15982 Eigenvalues --- 0.16000 0.16005 0.16015 0.16048 0.16059 Eigenvalues --- 0.16374 0.17766 0.19473 0.20761 0.21111 Eigenvalues --- 0.22018 0.22535 0.22673 0.23004 0.23934 Eigenvalues --- 0.24024 0.24162 0.24426 0.24500 0.24984 Eigenvalues --- 0.25082 0.25832 0.26200 0.27038 0.28220 Eigenvalues --- 0.29377 0.30346 0.30810 0.32007 0.32827 Eigenvalues --- 0.33217 0.34355 0.34582 0.34981 0.35090 Eigenvalues --- 0.35317 0.35369 0.35405 0.35446 0.35462 Eigenvalues --- 0.35479 0.35639 0.35676 0.35762 0.35891 Eigenvalues --- 0.36007 0.36231 0.36802 0.40790 0.42449 Eigenvalues --- 0.42729 0.42972 0.44992 0.46099 0.46659 Eigenvalues --- 0.46907 0.48054 0.48951 0.49191 0.49666 Eigenvalues --- 0.51334 0.51712 0.52387 0.53043 0.54548 Eigenvalues --- 0.54806 0.56505 0.57227 0.59418 0.60972 Eigenvalues --- 0.64880 0.68855 1.31993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.13407999D-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: 0.50848 0.49152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 -0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 -0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 -0.00000 0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 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3.14088 A77 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 -0.00000 -0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 -0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 -0.00000 -0.00000 -0.00000 3.13526 D5 -0.80114 0.00000 -0.00000 -0.00001 -0.00001 -0.80115 D6 1.75661 0.00000 -0.00000 -0.00001 -0.00001 1.75660 D7 2.97809 -0.00000 -0.00000 -0.00001 -0.00001 2.97808 D8 -0.00872 -0.00000 0.00000 0.00000 0.00000 -0.00872 D9 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13345 D10 0.00911 -0.00000 -0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 0.00000 0.00000 0.00000 -3.12448 D12 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 -0.00000 -0.00000 0.00000 0.00000 3.12697 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 0.00000 0.00000 3.12702 D18 -3.13027 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-2.46765 -0.00000 -0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 -0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 -0.00000 -0.00000 -0.00001 1.25108 D58 -2.04748 0.00000 -0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03764 D63 3.13711 0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 0.00000 -0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 -0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 0.00000 2.65291 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0.00000 0.00000 0.00000 0.00178 D92 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.538336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674444 5.298322 7.287592 2 9 0 -1.138056 7.910584 3.752497 3 9 0 3.818694 9.714054 3.890300 4 8 0 3.131792 5.688417 4.876423 5 1 0 3.392924 5.428576 3.966924 6 7 0 5.361998 7.361410 0.982696 7 7 0 4.546626 5.968707 2.548558 8 7 0 5.013000 7.103285 3.124358 9 7 0 2.002975 7.549955 8.467926 10 7 0 -0.396974 9.351717 15.462519 11 6 0 4.776027 6.175431 1.265671 12 6 0 5.488619 7.918870 2.171540 13 6 0 4.923097 7.276426 4.564223 14 6 0 3.513668 7.003135 5.051567 15 6 0 2.371915 8.053203 4.904689 16 6 0 1.031613 7.535114 4.535071 17 6 0 0.075979 8.370236 4.094198 18 6 0 0.272284 9.802962 4.216043 19 6 0 1.549435 10.217246 4.189918 20 6 0 2.586977 9.407343 4.364595 21 6 0 3.010223 7.632036 6.282845 22 6 0 2.259056 6.940573 7.350215 23 6 0 1.041843 5.497505 8.870151 24 6 0 1.310601 6.747810 9.347478 25 6 0 0.937089 7.290386 10.666671 26 6 0 0.276709 6.508468 11.620252 27 6 0 -0.068651 7.033712 12.852554 28 6 0 0.244911 8.362055 13.155119 29 6 0 0.905559 9.152207 12.211237 30 6 0 1.246220 8.617252 10.980714 31 6 0 -0.110392 8.910302 14.432065 32 1 0 4.510999 5.444736 0.515165 33 1 0 5.902979 8.892654 2.386244 34 1 0 0.828073 6.477929 4.636220 35 1 0 -0.575450 10.420221 4.506598 36 1 0 3.610396 8.438038 6.691618 37 1 0 0.516771 4.688282 9.354610 38 1 0 0.028894 5.475504 11.404429 39 1 0 -0.579958 6.420434 13.585450 40 1 0 1.148373 10.182077 12.446458 41 1 0 1.757916 9.222405 10.243110 42 1 0 5.251702 8.282822 4.804681 43 1 0 5.584100 6.553596 5.049805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218329 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942958 4.201194 0.000000 5 H 3.741253 5.170698 4.307258 0.981273 0.000000 6 N 7.589868 7.086896 4.046095 4.788929 4.064322 7 N 5.581871 6.126660 4.044475 2.738480 1.906444 8 N 5.633503 6.235526 2.971389 2.934370 2.477743 9 N 2.563391 5.677270 5.379110 4.199815 5.166356 10 N 9.356828 11.821619 12.321502 11.744675 12.724114 11 C 6.830276 6.646160 4.508550 3.997277 3.125305 12 C 6.898491 6.812659 2.994240 4.224447 3.717109 13 C 4.677968 6.148059 2.759694 2.414129 2.472397 14 C 3.359901 4.914222 2.964906 1.380213 1.915793 15 C 3.708646 3.696996 2.424991 2.484034 2.968253 16 C 3.604558 2.336849 3.596016 2.817368 3.214978 17 C 4.710574 1.342356 3.981876 4.140293 4.435278 18 C 5.629587 2.405208 3.562448 5.053946 5.379192 19 C 5.814381 3.568562 2.343610 4.846178 5.136101 20 C 5.124518 4.060889 1.355047 3.793310 4.079004 21 C 2.870547 4.867079 3.273026 2.402177 3.219501 22 C 1.744328 5.042307 4.700604 2.906753 3.875365 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217054 6.698501 4.942609 5.918345 25 C 3.991265 7.245459 7.752227 6.396093 7.374557 26 C 4.710633 8.115975 9.087002 7.369071 8.333691 27 C 6.084305 9.204540 10.130038 8.698926 9.670232 28 C 6.771847 9.514500 10.021811 9.166200 10.145848 29 C 6.299675 8.790237 8.834027 8.411507 9.381957 30 C 4.983756 7.644035 7.621979 7.028216 7.998078 31 C 8.202167 10.775375 11.278854 10.592572 11.572157 32 H 7.343925 6.962222 5.486155 4.580629 3.628359 33 H 7.404251 7.239287 2.698357 4.914021 4.560565 34 H 3.022844 2.588267 4.469084 2.447070 2.850888 35 H 6.247384 2.680200 4.492994 6.022490 6.399669 36 H 3.736430 5.609316 3.085286 3.329326 4.065478 37 H 2.446410 6.671233 8.125255 5.281360 6.152029 38 H 4.437069 8.114397 9.422846 7.231056 8.163050 39 H 6.782660 9.960872 11.144147 9.495266 10.453881 40 H 7.123322 9.272130 8.975383 9.023988 9.976787 41 H 4.913297 7.227418 6.696769 6.570992 7.513781 42 H 5.279097 6.486498 2.222168 3.351135 3.507650 43 H 4.676410 6.979384 3.801264 2.606226 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206538 6.633960 6.149267 0.000000 10 N 15.709627 14.235671 13.658459 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206268 14.606279 13 C 3.609320 2.432029 1.453021 4.882708 12.303774 14 C 4.483347 2.898637 2.443800 3.775277 11.366481 15 C 4.980081 3.824375 3.323741 3.617462 10.991845 16 C 5.603729 4.330725 4.245943 4.051063 11.169155 17 C 6.216203 5.305000 5.188442 4.849296 11.420407 18 C 6.505452 5.979299 5.563670 5.113691 11.275405 19 C 5.742622 5.452274 4.777913 5.061768 11.472105 20 C 4.829475 4.354587 3.568257 4.541836 11.492214 21 C 5.804797 4.367161 3.777133 2.407461 9.941464 22 C 7.095820 5.406793 5.046638 1.298538 8.870038 23 C 9.184217 7.243485 7.166782 2.301763 7.770744 24 C 9.314500 7.569951 7.249920 1.377109 6.862206 25 C 10.647265 8.982169 8.575229 2.457228 5.387853 26 C 11.821391 10.040875 9.745075 3.741905 4.827104 27 C 13.057292 11.340518 10.975692 4.876792 3.506118 28 C 13.242121 11.693246 11.177448 5.071496 2.591436 29 C 12.212574 10.805527 10.180399 4.217097 3.508166 30 C 10.884721 9.434443 8.843249 2.833002 4.829710 31 C 14.602454 13.098035 12.545067 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348451 14.522022 34 H 5.889419 4.294796 4.493374 4.148687 11.268014 35 H 7.551656 7.062971 6.644052 5.529812 11.009348 36 H 6.067869 4.913152 4.058843 2.554949 9.686203 37 H 10.035477 8.012588 8.053841 3.344276 7.738805 38 H 11.857958 9.953874 9.800539 4.101633 5.628009 39 H 13.965017 12.177803 11.881999 5.842637 3.485584 40 H 12.535097 11.281358 10.550633 4.846352 3.489158 41 H 10.109797 8.807360 8.109431 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109484 43 H 4.152502 2.770322 2.082225 5.049826 12.329937 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610202 1.516141 0.000000 15 C 4.748499 4.147529 2.688463 1.558146 0.000000 16 C 5.153480 5.059491 3.900182 2.590438 1.483726 17 C 5.908316 5.761686 4.991182 3.821417 2.455346 18 C 6.492102 5.911002 5.304213 4.363909 2.818570 19 C 5.941245 4.987339 4.491116 3.864086 2.422902 20 C 4.984027 3.929958 3.168298 2.666628 1.473652 21 C 5.514689 4.809111 2.595999 1.471400 1.576113 22 C 6.628897 6.181086 3.869324 2.619494 2.689104 23 C 8.498932 8.396917 6.063804 4.791495 4.901589 24 C 8.812060 8.385779 6.017399 4.834619 4.750664 25 C 10.215644 9.658089 7.288919 6.184713 5.986740 26 C 11.294784 10.882619 8.483292 7.339634 7.202422 27 C 12.588225 12.072730 9.678476 8.584250 8.376412 28 C 12.910125 12.179158 9.842130 8.843020 8.525792 29 C 11.985289 11.105003 8.839457 7.917173 7.532839 30 C 10.620927 9.802410 7.515890 6.549922 6.205112 31 C 14.307710 13.514893 11.197316 10.235470 9.882680 32 H 1.080469 3.133793 4.463158 4.899206 5.536036 33 H 3.147857 1.079836 2.883739 4.047596 4.417653 34 H 5.199851 5.465497 4.172770 2.767811 2.221938 35 H 7.560435 6.962916 6.334098 5.356712 3.801080 36 H 5.993245 4.922231 2.756508 2.181300 2.207951 37 H 9.261955 9.314101 7.004428 5.732026 5.879290 38 H 11.216933 11.001131 8.601452 7.405144 7.374341 39 H 13.435906 13.013465 10.601834 9.482851 9.313168 40 H 12.418659 11.381291 9.209831 8.389560 7.931421 41 H 9.949244 8.987079 6.786381 5.912694 5.499343 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887887 3.187083 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641780 3.734287 4.059667 3.632844 2.647741 22 C 3.128120 4.172698 4.686531 4.607345 3.886697 23 C 4.790081 5.656430 6.386697 6.666197 6.162330 24 C 4.884356 5.635025 6.061656 6.220486 5.790628 25 C 6.137210 6.716025 6.954539 7.133710 6.849803 26 C 7.198866 7.755512 8.104075 8.401472 8.147722 27 C 8.404909 8.860926 9.076029 9.369864 9.204995 28 C 8.695284 9.062499 9.054504 9.247613 9.157031 29 C 7.845662 8.196707 8.046593 8.117293 8.028827 30 C 6.539372 6.989605 6.936515 6.983325 6.796683 31 C 10.057127 10.353642 10.262085 10.457758 10.434405 32 H 5.712744 6.406046 7.117396 6.712043 5.849976 33 H 5.494595 6.094584 5.990121 4.895010 3.895465 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374298 3.697518 2.720657 37 H 5.621163 6.436072 7.254281 7.636091 7.173252 38 H 7.241237 7.862644 8.393988 8.766147 8.459457 39 H 9.260077 9.711634 9.997680 10.355005 10.196826 40 H 8.343266 8.613538 8.285589 8.266350 8.245381 41 H 5.996347 6.431502 6.234556 6.137940 5.939569 42 H 4.294288 5.224991 5.239458 4.222168 2.925573 43 H 4.685453 5.878160 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348444 7.350285 9.046746 9.484213 10.919356 33 H 5.014050 6.459861 8.786281 8.610985 9.787380 34 H 2.967341 3.102825 4.351218 4.743587 6.085911 35 H 4.877097 5.313053 6.774169 6.362225 7.073199 36 H 1.084869 2.121855 4.471041 3.898656 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853524 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206895 7.346003 43 H 3.050945 4.061719 6.028472 6.063869 7.327125 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655720 12.788379 11.412771 33 H 11.072767 12.192607 12.176368 11.025973 9.778863 34 H 7.005829 8.283788 8.744235 8.033595 6.708513 35 H 8.162847 9.021101 8.927819 7.947497 6.962999 36 H 6.255249 7.311952 7.287600 6.188084 4.900795 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622697 9.728037 9.736738 8.631447 7.368794 43 H 8.446373 9.647124 9.872871 8.940226 7.632271 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463386 4.162533 0.000000 34 H 10.136850 5.622680 6.053756 0.000000 35 H 10.050424 8.158367 6.985657 4.186687 0.000000 36 H 8.601268 6.922392 4.898863 3.975928 5.121002 37 H 6.633199 9.729433 9.759411 5.055982 7.586257 38 H 4.580809 11.775665 11.292008 6.888555 8.508556 39 H 2.671459 14.060660 13.174314 9.059501 9.920880 40 H 2.672927 13.270471 11.201643 8.650036 8.128324 41 H 4.597318 10.792737 8.889355 6.311416 6.307688 42 H 11.037768 5.196472 2.577769 4.780639 6.213938 43 H 11.225333 4.789998 3.559134 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619241 2.249333 0.000000 39 H 8.315931 4.701400 2.453659 0.000000 40 H 6.497801 6.335631 4.948827 4.293529 0.000000 41 H 4.081668 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872172 10.704142 8.879259 43 H 3.184679 6.905691 8.509045 10.529510 9.356924 41 42 43 41 H 0.000000 42 H 6.531912 0.000000 43 H 6.980877 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183538 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432395801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000032 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2042 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1324. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1913 11. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000704 0.000000117 -0.000000235 2 9 0.000000284 0.000001167 -0.000000207 3 9 0.000000802 -0.000000237 0.000000281 4 8 -0.000000448 -0.000000114 -0.000000085 5 1 -0.000000409 -0.000000161 -0.000000100 6 7 0.000000257 -0.000000434 0.000000172 7 7 -0.000000032 -0.000000418 0.000000014 8 7 0.000000086 -0.000000437 0.000000179 9 7 -0.000000041 -0.000000131 0.000000038 10 7 0.000000081 0.000000005 -0.000000066 11 6 -0.000000014 -0.000000375 0.000000053 12 6 0.000000234 -0.000000500 0.000000201 13 6 0.000000007 -0.000000632 0.000000102 14 6 -0.000000022 -0.000000130 0.000000048 15 6 0.000000218 0.000000017 0.000000026 16 6 0.000000074 0.000000541 -0.000000071 17 6 0.000000429 0.000000808 -0.000000037 18 6 0.000000726 0.000000722 0.000000047 19 6 0.000000878 0.000000406 0.000000182 20 6 0.000000712 0.000000042 0.000000181 21 6 0.000000053 -0.000000216 0.000000114 22 6 -0.000000249 -0.000000025 -0.000000059 23 6 -0.000000743 0.000000201 -0.000000244 24 6 -0.000000380 0.000000095 -0.000000118 25 6 -0.000000345 0.000000061 -0.000000101 26 6 -0.000000565 0.000000187 -0.000000261 27 6 -0.000000511 0.000000014 -0.000000210 28 6 -0.000000100 0.000000026 -0.000000121 29 6 0.000000205 0.000000026 -0.000000076 30 6 0.000000015 -0.000000096 -0.000000014 31 6 -0.000000213 0.000000204 0.000000239 32 1 -0.000000158 -0.000000197 -0.000000021 33 1 0.000000592 -0.000000675 0.000000323 34 1 -0.000000160 0.000000543 -0.000000188 35 1 0.000000958 0.000000952 0.000000046 36 1 0.000000252 -0.000000386 0.000000135 37 1 -0.000000963 0.000000270 -0.000000320 38 1 -0.000000867 0.000000264 -0.000000277 39 1 -0.000000722 0.000000248 -0.000000213 40 1 0.000000413 -0.000000119 0.000000168 41 1 0.000000242 -0.000000136 0.000000109 42 1 0.000000309 -0.000000687 0.000000242 43 1 -0.000000181 -0.000000808 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000377 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 0.000000092 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 90 91 99 DE= 1.36D-12 DEPred=-2.54D-11 R=-5.37D-02 Trust test=-5.37D-02 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00264 0.00360 0.00677 0.00885 Eigenvalues --- 0.01322 0.01527 0.01636 0.01691 0.01829 Eigenvalues --- 0.01898 0.01965 0.02036 0.02081 0.02106 Eigenvalues --- 0.02123 0.02170 0.02183 0.02198 0.02223 Eigenvalues --- 0.02233 0.02239 0.02273 0.02301 0.02397 Eigenvalues --- 0.02467 0.02549 0.02559 0.02625 0.02750 Eigenvalues --- 0.02872 0.03861 0.04433 0.05246 0.05714 Eigenvalues --- 0.05828 0.05892 0.06532 0.06709 0.07525 Eigenvalues --- 0.08246 0.08466 0.09265 0.10491 0.12285 Eigenvalues --- 0.13179 0.14176 0.15787 0.15809 0.15982 Eigenvalues --- 0.16000 0.16005 0.16015 0.16048 0.16059 Eigenvalues --- 0.16391 0.17755 0.19480 0.20629 0.21122 Eigenvalues --- 0.22035 0.22628 0.22672 0.23004 0.23911 Eigenvalues --- 0.24012 0.24153 0.24420 0.24531 0.24987 Eigenvalues --- 0.25082 0.25824 0.26206 0.27045 0.28224 Eigenvalues --- 0.29375 0.30346 0.30841 0.31997 0.32809 Eigenvalues --- 0.33238 0.34326 0.34506 0.34974 0.35106 Eigenvalues --- 0.35306 0.35369 0.35382 0.35447 0.35466 Eigenvalues --- 0.35480 0.35639 0.35684 0.35772 0.35890 Eigenvalues --- 0.36004 0.36238 0.36710 0.40812 0.42510 Eigenvalues --- 0.42735 0.43251 0.45243 0.46100 0.46688 Eigenvalues --- 0.46908 0.48058 0.48947 0.49205 0.49769 Eigenvalues --- 0.51326 0.51704 0.52383 0.52950 0.54547 Eigenvalues --- 0.54601 0.56460 0.57315 0.59431 0.61141 Eigenvalues --- 0.64874 0.68504 1.32611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.94331647D-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: 0.73396 0.26604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 -0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03764 -0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 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-0.00000 0.00000 0.00000 0.00473 D91 0.00178 -0.00000 -0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00001 0.00001 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00001 -0.00001 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.606572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674373 5.298348 7.287565 2 9 0 -1.138051 7.910609 3.752435 3 9 0 3.818703 9.714061 3.890305 4 8 0 3.131773 5.688425 4.876422 5 1 0 3.392931 5.428573 3.966933 6 7 0 5.362016 7.361386 0.982717 7 7 0 4.546674 5.968675 2.548589 8 7 0 5.013013 7.103273 3.124380 9 7 0 2.002951 7.549962 8.467922 10 7 0 -0.396895 9.351681 15.462561 11 6 0 4.776078 6.175393 1.265701 12 6 0 5.488613 7.918863 2.171556 13 6 0 4.923089 7.276427 4.564241 14 6 0 3.513652 7.003141 5.051568 15 6 0 2.371904 8.053213 4.904674 16 6 0 1.031606 7.535130 4.535038 17 6 0 0.075980 8.370257 4.094154 18 6 0 0.272289 9.802981 4.216004 19 6 0 1.549442 10.217260 4.189896 20 6 0 2.586979 9.407353 4.364585 21 6 0 3.010194 7.632046 6.282839 22 6 0 2.259016 6.940587 7.350203 23 6 0 1.041780 5.497527 8.870129 24 6 0 1.310568 6.747821 9.347468 25 6 0 0.937077 7.290388 10.666672 26 6 0 0.276759 6.508447 11.620277 27 6 0 -0.068580 7.033683 12.852589 28 6 0 0.244944 8.362038 13.155140 29 6 0 0.905532 9.152212 12.211234 30 6 0 1.246171 8.617265 10.980700 31 6 0 -0.110334 8.910275 14.432097 32 1 0 4.511077 5.444682 0.515201 33 1 0 5.902943 8.892660 2.386252 34 1 0 0.828061 6.477946 4.636181 35 1 0 -0.575446 10.420243 4.506549 36 1 0 3.610366 8.438046 6.691617 37 1 0 0.516691 4.688311 9.354581 38 1 0 0.028981 5.475472 11.404468 39 1 0 -0.579837 6.420387 13.585505 40 1 0 1.148317 10.182091 12.446443 41 1 0 1.757822 9.222435 10.243078 42 1 0 5.251691 8.282824 4.804696 43 1 0 5.584084 6.553599 5.049839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218312 0.000000 3 F 5.969761 5.276443 0.000000 4 O 2.844255 4.942959 4.201196 0.000000 5 H 3.741256 5.170717 4.307268 0.981273 0.000000 6 N 7.589859 7.086879 4.046105 4.788917 4.064309 7 N 5.581877 6.126700 4.044509 2.738484 1.906445 8 N 5.633505 6.235529 2.971402 2.934367 2.477737 9 N 2.563391 5.677304 5.379112 4.199813 5.166356 10 N 9.356828 11.821719 12.321513 11.744671 12.724112 11 C 6.830273 6.646183 4.508579 3.997272 3.125298 12 C 6.898483 6.812630 2.994234 4.224435 3.717096 13 C 4.677974 6.148059 2.759696 2.414129 2.472392 14 C 3.359904 4.914223 2.964907 1.380213 1.915795 15 C 3.708639 3.696996 2.424992 2.484034 2.968264 16 C 3.604546 2.336849 3.596016 2.817369 3.214993 17 C 4.710558 1.342356 3.981876 4.140294 4.435296 18 C 5.629570 2.405208 3.562448 5.053947 5.379209 19 C 5.814367 3.568562 2.343610 4.846178 5.136116 20 C 5.124509 4.060889 1.355048 3.793311 4.079017 21 C 2.870547 4.867081 3.273025 2.402177 3.219503 22 C 1.744328 5.042316 4.700604 2.906752 3.875367 23 C 1.715912 6.063450 7.091481 4.511564 5.438198 24 C 2.544903 6.217090 6.698504 4.942607 5.918346 25 C 3.991264 7.245516 7.752232 6.396090 7.374556 26 C 4.710633 8.116076 9.087013 7.369066 8.333687 27 C 6.084304 9.204649 10.130050 8.698920 9.670228 28 C 6.771846 9.514585 10.021820 9.166197 10.145846 29 C 6.299674 8.790284 8.834030 8.411506 9.381958 30 C 4.983756 7.644063 7.621981 7.028216 7.998080 31 C 8.202167 10.775469 11.278865 10.592569 11.572156 32 H 7.343924 6.962264 5.486192 4.580626 3.628355 33 H 7.404239 7.239231 2.698320 4.914006 4.560550 34 H 3.022835 2.588267 4.469084 2.447069 2.850901 35 H 6.247364 2.680201 4.492994 6.022490 6.399686 36 H 3.736432 5.609317 3.085283 3.329325 4.065478 37 H 2.446411 6.671238 8.125254 5.281362 6.152032 38 H 4.437068 8.114522 9.422859 7.231048 8.163044 39 H 6.782660 9.961005 11.144162 9.495259 10.453875 40 H 7.123322 9.272157 8.975384 9.023988 9.976790 41 H 4.913297 7.227408 6.696765 6.570995 7.513786 42 H 5.279104 6.486494 2.222163 3.351135 3.507647 43 H 4.676422 6.979386 3.801264 2.606230 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633965 6.149263 0.000000 10 N 15.709622 14.235669 13.658446 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206257 14.606265 13 C 3.609320 2.432027 1.453021 4.882699 12.303751 14 C 4.483340 2.898647 2.443800 3.775276 11.366477 15 C 4.980075 3.824403 3.323746 3.617474 10.991872 16 C 5.603716 4.330758 4.245946 4.051087 11.169209 17 C 6.216191 5.305042 5.188449 4.849324 11.420485 18 C 6.505448 5.979343 5.563680 5.113716 11.275483 19 C 5.742624 5.452317 4.777925 5.061783 11.472159 20 C 4.829476 4.354624 3.568268 4.541846 11.492244 21 C 5.804792 4.367172 3.777135 2.407460 9.941464 22 C 7.095813 5.406801 5.046637 1.298538 8.870039 23 C 9.184208 7.243489 7.166780 2.301763 7.770744 24 C 9.314492 7.569955 7.249916 1.377109 6.862206 25 C 10.647258 8.982171 8.575222 2.457228 5.387853 26 C 11.821381 10.040870 9.745060 3.741903 4.827104 27 C 13.057282 11.340513 10.975676 4.876791 3.506118 28 C 13.242115 11.693246 11.177438 5.071496 2.591436 29 C 12.212571 10.805532 10.180396 4.217098 3.508167 30 C 10.884718 9.434451 8.843248 2.833004 4.829711 31 C 14.602449 13.098034 12.545055 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600504 16.210379 33 H 2.146465 3.227306 2.130426 7.348434 14.522001 34 H 5.889399 4.294821 4.493373 4.148714 11.268069 35 H 7.551653 7.063016 6.644062 5.529839 11.009445 36 H 6.067868 4.913161 4.058845 2.554942 9.686192 37 H 10.035468 8.012592 8.053841 3.344276 7.738804 38 H 11.857944 9.953863 9.800519 4.101630 5.628009 39 H 13.965005 12.177794 11.881979 5.842636 3.485584 40 H 12.535097 11.281367 10.550634 4.846353 3.489158 41 H 10.109798 8.807373 8.109438 2.451211 5.648230 42 H 3.933033 3.307923 2.066827 4.950820 12.109461 43 H 4.152507 2.770308 2.082224 5.049806 12.329889 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075742 3.610191 1.516141 0.000000 15 C 4.748514 4.147512 2.688463 1.558146 0.000000 16 C 5.153497 5.059468 3.900182 2.590438 1.483726 17 C 5.908341 5.761661 4.991183 3.821418 2.455347 18 C 6.492134 5.910982 5.304214 4.363910 2.818571 19 C 5.941279 4.987324 4.491117 3.864086 2.422901 20 C 4.984055 3.929944 3.168300 2.666628 1.473652 21 C 5.514695 4.809103 2.595999 1.471401 1.576113 22 C 6.628899 6.181076 3.869322 2.619494 2.689107 23 C 8.498930 8.396908 6.063803 4.791496 4.901591 24 C 8.812060 8.385769 6.017391 4.834618 4.750674 25 C 10.215645 9.658077 7.288906 6.184711 5.986756 26 C 11.294780 10.882602 8.483267 7.339629 7.202448 27 C 12.588222 12.072713 9.678449 8.584244 8.376440 28 C 12.910126 12.179145 9.842110 8.843016 8.525815 29 C 11.985294 11.104995 8.839447 7.917172 7.532852 30 C 10.620932 9.802403 7.515885 6.549922 6.205121 31 C 14.307711 13.514880 11.197294 10.235466 9.882705 32 H 1.080469 3.133793 4.463157 4.899211 5.536061 33 H 3.147857 1.079836 2.883741 4.047579 4.417619 34 H 5.199857 5.465470 4.172769 2.767811 2.221938 35 H 7.560468 6.962896 6.334099 5.356712 3.801080 36 H 5.993251 4.922227 2.756507 2.181300 2.207951 37 H 9.261953 9.314092 7.004430 5.732027 5.879290 38 H 11.216926 11.001109 8.601420 7.405137 7.374372 39 H 13.435900 13.013444 10.601801 9.482844 9.313201 40 H 12.418667 11.381287 9.209827 8.389561 7.931429 41 H 9.949254 8.987078 6.786388 5.912697 5.499340 42 H 4.146319 2.668713 1.085649 2.172398 2.890656 43 H 3.887880 3.187094 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059667 3.632842 2.647740 22 C 3.128126 4.172704 4.686534 4.607345 3.886697 23 C 4.790088 5.656437 6.386700 6.666197 6.162330 24 C 4.884379 5.635053 6.061680 6.220500 5.790636 25 C 6.137244 6.716070 6.954581 7.133737 6.849819 26 C 7.198923 7.755590 8.104150 8.401523 8.147751 27 C 8.404969 8.861011 9.076112 9.369920 9.205027 28 C 8.695330 9.062565 9.054569 9.247657 9.157056 29 C 7.845688 8.196743 8.046627 8.117315 8.028839 30 C 6.539390 6.989627 6.936533 6.983336 6.796690 31 C 10.057178 10.353715 10.262158 10.457808 10.434433 32 H 5.712774 6.406089 7.117446 6.712091 5.850015 33 H 5.494551 6.094532 5.990070 4.894963 3.895424 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386718 4.374296 3.697515 2.720654 37 H 5.621166 6.436073 7.254279 7.636087 7.173250 38 H 7.241306 7.862740 8.394078 8.766208 8.459492 39 H 9.260148 9.711737 9.997780 10.355073 10.196865 40 H 8.343282 8.613559 8.285607 8.266360 8.245387 41 H 5.996342 6.431491 6.234539 6.137924 5.939561 42 H 4.294285 5.224988 5.239455 4.222164 2.925570 43 H 4.685455 5.878162 6.282431 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215524 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348453 7.350290 9.046747 9.484217 10.919362 33 H 5.014033 6.459845 8.786267 8.610968 9.787362 34 H 2.967345 3.102836 4.351231 4.743614 6.085948 35 H 4.877096 5.313055 6.774171 6.362251 7.073248 36 H 1.084869 2.121854 4.471040 3.898650 4.925916 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762739 4.151784 6.481433 6.206888 7.345991 43 H 3.050942 4.061713 6.028468 6.063851 7.327097 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454130 3.719960 32 H 11.932467 13.255539 13.655728 12.788390 11.412781 33 H 11.072743 12.192583 12.176348 11.025958 9.778850 34 H 7.005888 8.283850 8.744283 8.033625 6.708534 35 H 8.162936 9.021202 8.927898 7.947538 6.963020 36 H 6.255236 7.311938 7.287589 6.188079 4.900793 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622674 9.728011 9.736719 8.631438 7.368790 43 H 8.446325 9.647072 9.872830 8.940202 7.632256 31 32 33 34 35 31 C 0.000000 32 H 15.068105 0.000000 33 H 13.463365 4.162533 0.000000 34 H 10.136902 5.622697 6.053714 0.000000 35 H 10.050514 8.158419 6.985606 4.186687 0.000000 36 H 8.601258 6.922401 4.898852 3.975932 5.121001 37 H 6.633198 9.729432 9.759399 5.055990 7.586252 38 H 4.580810 11.775664 11.291980 6.888628 8.508664 39 H 2.671459 14.060663 13.174287 9.059574 9.921003 40 H 2.672927 13.270484 11.201632 8.650056 8.128345 41 H 4.597318 10.792749 8.889347 6.311417 6.307666 42 H 11.037747 5.196473 2.577771 4.780637 6.213935 43 H 11.225288 4.789988 3.559153 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619223 2.249338 0.000000 39 H 8.315914 4.701402 2.453660 0.000000 40 H 6.497800 6.335629 4.948827 4.293529 0.000000 41 H 4.081674 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486134 8.872142 10.704111 8.879257 43 H 3.184673 6.905692 8.508986 10.529448 9.356909 41 42 43 41 H 0.000000 42 H 6.531921 0.000000 43 H 6.980881 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183517 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2420014612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000092 0.000060 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2241 186. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2507 796. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000688 0.000000126 -0.000000137 2 9 0.000000213 0.000001117 -0.000000177 3 9 0.000000692 -0.000000236 0.000000283 4 8 -0.000000336 -0.000000140 -0.000000238 5 1 -0.000000492 -0.000000070 0.000000088 6 7 0.000000353 -0.000000401 0.000000104 7 7 -0.000000234 -0.000000218 0.000000030 8 7 -0.000000003 -0.000000543 -0.000000076 9 7 -0.000000119 -0.000000041 -0.000000045 10 7 0.000000011 0.000000017 -0.000000189 11 6 -0.000000106 -0.000000393 0.000000086 12 6 0.000000462 -0.000000610 0.000000437 13 6 0.000000119 -0.000000537 0.000000230 14 6 -0.000000085 -0.000000350 0.000000101 15 6 0.000000280 0.000000192 0.000000012 16 6 0.000000152 0.000000492 -0.000000098 17 6 0.000000399 0.000000884 -0.000000060 18 6 0.000000817 0.000000630 0.000000087 19 6 0.000000923 0.000000533 0.000000113 20 6 0.000000688 0.000000008 0.000000148 21 6 0.000000063 -0.000000204 0.000000032 22 6 -0.000000110 -0.000000063 -0.000000091 23 6 -0.000000650 0.000000163 -0.000000195 24 6 -0.000000412 -0.000000029 -0.000000127 25 6 -0.000000278 0.000000092 -0.000000083 26 6 -0.000000569 0.000000146 -0.000000212 27 6 -0.000000539 0.000000272 -0.000000104 28 6 -0.000000178 0.000000043 -0.000000026 29 6 0.000000110 -0.000000034 0.000000151 30 6 0.000000055 -0.000000110 -0.000000003 31 6 -0.000000098 0.000000070 0.000000040 32 1 -0.000000259 -0.000000164 -0.000000061 33 1 0.000000619 -0.000000727 0.000000317 34 1 -0.000000187 0.000000512 -0.000000159 35 1 0.000000922 0.000000972 0.000000059 36 1 0.000000231 -0.000000386 0.000000144 37 1 -0.000000967 0.000000269 -0.000000336 38 1 -0.000000888 0.000000249 -0.000000306 39 1 -0.000000739 0.000000273 -0.000000281 40 1 0.000000399 -0.000000155 0.000000128 41 1 0.000000288 -0.000000135 0.000000091 42 1 0.000000319 -0.000000705 0.000000230 43 1 -0.000000178 -0.000000810 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001117 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000048 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 90 91 100 DE= -3.91D-11 DEPred=-5.61D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00062 0.00266 0.00307 0.00674 0.00898 Eigenvalues --- 0.01326 0.01530 0.01634 0.01679 0.01829 Eigenvalues --- 0.01901 0.01965 0.02040 0.02079 0.02109 Eigenvalues --- 0.02124 0.02170 0.02183 0.02199 0.02224 Eigenvalues --- 0.02234 0.02247 0.02270 0.02304 0.02397 Eigenvalues --- 0.02461 0.02547 0.02568 0.02622 0.02782 Eigenvalues --- 0.02855 0.03859 0.04440 0.05279 0.05715 Eigenvalues --- 0.05826 0.05891 0.06531 0.06719 0.07522 Eigenvalues --- 0.08268 0.08495 0.09269 0.10508 0.12166 Eigenvalues --- 0.13157 0.14201 0.15790 0.15817 0.15980 Eigenvalues --- 0.16000 0.16005 0.16015 0.16049 0.16060 Eigenvalues --- 0.16409 0.17761 0.19479 0.20618 0.21124 Eigenvalues --- 0.22033 0.22567 0.22674 0.23009 0.23918 Eigenvalues --- 0.24011 0.24167 0.24415 0.24530 0.24986 Eigenvalues --- 0.25090 0.25846 0.26293 0.27050 0.28244 Eigenvalues --- 0.29399 0.30375 0.30821 0.32007 0.32806 Eigenvalues --- 0.33250 0.34350 0.34575 0.34972 0.35108 Eigenvalues --- 0.35310 0.35369 0.35381 0.35448 0.35468 Eigenvalues --- 0.35481 0.35641 0.35694 0.35765 0.35890 Eigenvalues --- 0.36007 0.36238 0.36806 0.40838 0.42495 Eigenvalues --- 0.42734 0.43405 0.45112 0.46102 0.46663 Eigenvalues --- 0.46910 0.48080 0.48967 0.49210 0.49745 Eigenvalues --- 0.51337 0.51703 0.52395 0.52940 0.54553 Eigenvalues --- 0.54591 0.56481 0.57361 0.59440 0.61194 Eigenvalues --- 0.64878 0.68697 1.32342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.46614804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35968 0.64032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80384 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 -0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 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0.00000 3.06644 D55 -2.46765 0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 0.00000 0.00000 -2.04748 D59 -0.19821 -0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 0.00000 0.00000 2.92829 D67 -2.83188 -0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12203 0.00000 0.00002 -0.00003 -0.00001 -0.12204 D76 2.99478 0.00000 0.00002 -0.00003 -0.00001 2.99477 D77 1.21132 -0.00000 0.00002 -0.00003 -0.00001 1.21131 D78 -1.95505 0.00000 0.00002 -0.00003 -0.00001 -1.95506 D79 -2.71494 -0.00000 0.00001 -0.00002 -0.00001 -2.71495 D80 0.40187 0.00000 0.00002 -0.00002 -0.00001 0.40186 D81 0.00800 -0.00000 -0.00000 0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 -0.00000 0.00001 0.00000 -3.13543 D83 -3.13827 0.00000 -0.00000 -0.00001 -0.00001 -3.13828 D84 0.00148 -0.00000 -0.00001 -0.00000 -0.00001 0.00147 D85 -3.10028 -0.00000 -0.00004 -0.00004 -0.00008 -3.10036 D86 0.04144 -0.00000 -0.00004 -0.00004 -0.00008 0.04136 D87 0.04324 -0.00000 -0.00004 -0.00004 -0.00009 0.04315 D88 -3.09823 -0.00000 -0.00004 -0.00005 -0.00009 -3.09832 D89 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13969 D90 0.00473 0.00000 -0.00000 -0.00001 -0.00001 0.00472 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00001 -0.00001 -0.00001 -3.13700 D93 3.14023 -0.00000 -0.00000 0.00001 0.00001 3.14023 D94 -0.00085 -0.00000 -0.00000 0.00001 0.00000 -0.00084 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00001 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00001 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 0.00000 0.00000 -3.14070 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.276944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674378 5.298351 7.287567 2 9 0 -1.138059 7.910559 3.752421 3 9 0 3.818672 9.714069 3.890291 4 8 0 3.131790 5.688429 4.876430 5 1 0 3.392956 5.428573 3.966944 6 7 0 5.362021 7.361392 0.982720 7 7 0 4.546701 5.968678 2.548601 8 7 0 5.013018 7.103289 3.124385 9 7 0 2.002945 7.549969 8.467920 10 7 0 -0.396860 9.351674 15.462576 11 6 0 4.776104 6.175389 1.265712 12 6 0 5.488605 7.918880 2.171556 13 6 0 4.923087 7.276452 4.564244 14 6 0 3.513653 7.003151 5.051569 15 6 0 2.371893 8.053208 4.904666 16 6 0 1.031601 7.535108 4.535029 17 6 0 0.075966 8.370222 4.094142 18 6 0 0.272257 9.802949 4.215988 19 6 0 1.549406 10.217243 4.189881 20 6 0 2.586952 9.407349 4.364572 21 6 0 3.010184 7.632057 6.282835 22 6 0 2.259013 6.940594 7.350202 23 6 0 1.041785 5.497529 8.870130 24 6 0 1.310565 6.747826 9.347468 25 6 0 0.937076 7.290392 10.666672 26 6 0 0.276677 6.508478 11.620244 27 6 0 -0.068652 7.033711 12.852559 28 6 0 0.244960 8.362037 13.155147 29 6 0 0.905626 9.152184 12.211274 30 6 0 1.246256 8.617241 10.980737 31 6 0 -0.110308 8.910270 14.432109 32 1 0 4.511118 5.444668 0.515217 33 1 0 5.902917 8.892687 2.386245 34 1 0 0.828069 6.477921 4.636173 35 1 0 -0.575485 10.420202 4.506532 36 1 0 3.610344 8.438067 6.691611 37 1 0 0.516708 4.688308 9.354586 38 1 0 0.028823 5.475528 11.404403 39 1 0 -0.579973 6.420436 13.585448 40 1 0 1.148478 10.182042 12.446512 41 1 0 1.757966 9.222391 10.243140 42 1 0 5.251676 8.282855 4.804693 43 1 0 5.584091 6.553637 5.049849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218303 0.000000 3 F 5.969760 5.276442 0.000000 4 O 2.844256 4.942961 4.201196 0.000000 5 H 3.741257 5.170723 4.307271 0.981273 0.000000 6 N 7.589857 7.086880 4.046107 4.788915 4.064307 7 N 5.581879 6.126710 4.044516 2.738485 1.906446 8 N 5.633507 6.235532 2.971405 2.934367 2.477736 9 N 2.563391 5.677311 5.379115 4.199812 5.166356 10 N 9.356828 11.821756 12.321519 11.744668 12.724110 11 C 6.830273 6.646191 4.508586 3.997272 3.125298 12 C 6.898483 6.812627 2.994233 4.224433 3.717094 13 C 4.677978 6.148060 2.759696 2.414130 2.472392 14 C 3.359905 4.914224 2.964907 1.380213 1.915796 15 C 3.708635 3.696996 2.424992 2.484033 2.968266 16 C 3.604539 2.336849 3.596015 2.817369 3.214997 17 C 4.710549 1.342356 3.981875 4.140295 4.435302 18 C 5.629559 2.405208 3.562448 5.053947 5.379215 19 C 5.814359 3.568561 2.343610 4.846178 5.136121 20 C 5.124505 4.060888 1.355048 3.793311 4.079020 21 C 2.870547 4.867081 3.273025 2.402177 3.219504 22 C 1.744328 5.042316 4.700605 2.906752 3.875367 23 C 1.715912 6.063446 7.091481 4.511563 5.438198 24 C 2.544903 6.217093 6.698505 4.942607 5.918345 25 C 3.991265 7.245527 7.752235 6.396089 7.374555 26 C 4.710633 8.116029 9.087007 7.369069 8.333689 27 C 6.084305 9.204618 10.130047 8.698922 9.670230 28 C 6.771847 9.514611 10.021824 9.166195 10.145845 29 C 6.299675 8.790362 8.834043 8.411501 9.381954 30 C 4.983756 7.644141 7.621993 7.028211 7.998076 31 C 8.202167 10.775501 11.278870 10.592566 11.572154 32 H 7.343924 6.962277 5.486200 4.580626 3.628355 33 H 7.404238 7.239223 2.698314 4.914004 4.560547 34 H 3.022832 2.588267 4.469083 2.447069 2.850902 35 H 6.247351 2.680202 4.492994 6.022490 6.399691 36 H 3.736434 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671237 8.125254 5.281361 6.152031 38 H 4.437069 8.114420 9.422847 7.231055 8.163050 39 H 6.782661 9.960941 11.144154 9.495263 10.453878 40 H 7.123322 9.272276 8.975403 9.023981 9.976784 41 H 4.913297 7.227537 6.696786 6.570986 7.513779 42 H 5.279108 6.486493 2.222162 3.351135 3.507647 43 H 4.676428 6.979388 3.801264 2.606231 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633966 6.149262 0.000000 10 N 15.709620 14.235666 13.658440 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839112 15.440184 12 C 1.319146 2.198325 1.341363 7.206256 14.606260 13 C 3.609320 2.432027 1.453021 4.882696 12.303740 14 C 4.483339 2.898649 2.443801 3.775275 11.366475 15 C 4.980074 3.824408 3.323747 3.617478 10.991882 16 C 5.603714 4.330765 4.245947 4.051094 11.169230 17 C 6.216193 5.305052 5.188451 4.849330 11.420513 18 C 6.505453 5.979355 5.563684 5.113719 11.275509 19 C 5.742630 5.452328 4.777929 5.061785 11.472176 20 C 4.829479 4.354632 3.568270 4.541848 11.492255 21 C 5.804792 4.367175 3.777135 2.407460 9.941462 22 C 7.095813 5.406802 5.046637 1.298538 8.870038 23 C 9.184207 7.243490 7.166781 2.301763 7.770745 24 C 9.314492 7.569956 7.249915 1.377109 6.862206 25 C 10.647258 8.982171 8.575220 2.457228 5.387854 26 C 11.821382 10.040875 9.745067 3.741905 4.827104 27 C 13.057283 11.340517 10.975681 4.876792 3.506118 28 C 13.242114 11.693244 11.177434 5.071496 2.591436 29 C 12.212568 10.805525 10.180383 4.217097 3.508166 30 C 10.884715 9.434444 8.843236 2.833002 4.829711 31 C 14.602447 13.098032 12.545050 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600506 16.210382 33 H 2.146465 3.227306 2.130426 7.348431 14.521994 34 H 5.889393 4.294823 4.493371 4.148723 11.268093 35 H 7.551659 7.063027 6.644066 5.529840 11.009476 36 H 6.067869 4.913163 4.058846 2.554940 9.686186 37 H 10.035466 8.012591 8.053840 3.344276 7.738807 38 H 11.857948 9.953875 9.800536 4.101633 5.628009 39 H 13.965008 12.177802 11.881990 5.842637 3.485584 40 H 12.535092 11.281356 10.550614 4.846351 3.489158 41 H 10.109792 8.807361 8.109416 2.451207 5.648230 42 H 3.933033 3.307923 2.066827 4.950818 12.109451 43 H 4.152507 2.770306 2.082223 5.049801 12.329869 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075743 3.610190 1.516141 0.000000 15 C 4.748518 4.147510 2.688463 1.558145 0.000000 16 C 5.153501 5.059464 3.900183 2.590439 1.483726 17 C 5.908350 5.761659 4.991184 3.821418 2.455346 18 C 6.492146 5.910982 5.304215 4.363910 2.818570 19 C 5.941290 4.987324 4.491117 3.864086 2.422901 20 C 4.984063 3.929943 3.168299 2.666628 1.473652 21 C 5.514696 4.809102 2.595999 1.471401 1.576114 22 C 6.628899 6.181075 3.869322 2.619494 2.689107 23 C 8.498930 8.396907 6.063804 4.791497 4.901590 24 C 8.812061 8.385767 6.017390 4.834618 4.750676 25 C 10.215645 9.658075 7.288903 6.184710 5.986760 26 C 11.294782 10.882607 8.483280 7.339632 7.202437 27 C 12.588224 12.072716 9.678458 8.584247 8.376433 28 C 12.910126 12.179141 9.842103 8.843015 8.525823 29 C 11.985292 11.104985 8.839425 7.917167 7.532875 30 C 10.620931 9.802393 7.515862 6.549917 6.205145 31 C 14.307711 13.514875 11.197285 10.235464 9.882714 32 H 1.080469 3.133793 4.463157 4.899213 5.536066 33 H 3.147857 1.079836 2.883741 4.047577 4.417613 34 H 5.199857 5.465464 4.172769 2.767811 2.221938 35 H 7.560480 6.962896 6.334098 5.356711 3.801080 36 H 5.993253 4.922227 2.756507 2.181300 2.207951 37 H 9.261951 9.314090 7.004430 5.732027 5.879290 38 H 11.216930 11.001120 8.601448 7.405145 7.374346 39 H 13.435903 13.013451 10.601818 9.482849 9.313186 40 H 12.418664 11.381271 9.209792 8.389552 7.931464 41 H 9.949250 8.987062 6.786349 5.912687 5.499381 42 H 4.146320 2.668713 1.085649 2.172398 2.890654 43 H 3.887879 3.187095 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734287 4.059664 3.632839 2.647739 22 C 3.128128 4.172704 4.686531 4.607342 3.886697 23 C 4.790087 5.656433 6.386693 6.666192 6.162328 24 C 4.884383 5.635054 6.061678 6.220499 5.790637 25 C 6.137253 6.716078 6.954585 7.133739 6.849822 26 C 7.198899 7.755552 8.104107 8.401492 8.147735 27 C 8.404954 8.860984 9.076081 9.369898 9.205016 28 C 8.695347 9.062585 9.054586 9.247669 9.157064 29 C 7.845734 8.196806 8.046691 8.117361 8.028867 30 C 6.539437 6.989691 6.936598 6.983383 6.796718 31 C 10.057198 10.353739 10.262181 10.457823 10.434443 32 H 5.712780 6.406101 7.117461 6.712105 5.850024 33 H 5.494544 6.094525 5.990064 4.894957 3.895418 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302621 2.190177 1.088156 2.157921 3.323708 36 H 3.480819 4.386716 4.374293 3.697512 2.720653 37 H 5.621166 6.436071 7.254274 7.636083 7.173249 38 H 7.241252 7.862658 8.393994 8.766149 8.459459 39 H 9.260116 9.711684 9.997723 10.355032 10.196844 40 H 8.343350 8.613656 8.285711 8.266435 8.245430 41 H 5.996421 6.431601 6.234656 6.138011 5.939612 42 H 4.294284 5.224987 5.239453 4.222162 2.925568 43 H 4.685455 5.878163 6.282431 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727540 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443655 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348455 7.350292 9.046747 9.484218 10.919363 33 H 5.014031 6.459843 8.786266 8.610966 9.787359 34 H 2.967348 3.102841 4.351234 4.743622 6.085960 35 H 4.877093 5.313051 6.774161 6.362247 7.073251 36 H 1.084869 2.121854 4.471040 3.898650 4.925914 37 H 4.931402 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481435 6.206888 7.345988 43 H 3.050941 4.061712 6.028470 6.063849 7.327091 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932468 13.255540 13.655730 12.788393 11.412784 33 H 11.072748 12.192586 12.176343 11.025945 9.778837 34 H 7.005870 8.283840 8.744303 8.033670 6.708581 35 H 8.162883 9.021162 8.927918 7.947616 6.963098 36 H 6.255243 7.311943 7.287585 6.188065 4.900777 37 H 2.916134 4.251984 5.292863 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728021 9.736711 8.631415 7.368766 43 H 8.446346 9.647085 9.872816 8.940162 7.632215 31 32 33 34 35 31 C 0.000000 32 H 15.068107 0.000000 33 H 13.463359 4.162533 0.000000 34 H 10.136925 5.622698 6.053705 0.000000 35 H 10.050540 8.158435 6.985601 4.186688 0.000000 36 H 8.601252 6.922403 4.898852 3.975934 5.120996 37 H 6.633200 9.729431 9.759397 5.055995 7.586245 38 H 4.580810 11.775664 11.291993 6.888579 8.508561 39 H 2.671459 14.060663 13.174295 9.059548 9.920931 40 H 2.672927 13.270488 11.201612 8.650120 8.128472 41 H 4.597318 10.792753 8.889326 6.311490 6.307806 42 H 11.037738 5.196473 2.577771 4.780636 6.213933 43 H 11.225271 4.789986 3.559156 4.774579 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249332 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497778 6.335633 4.948827 4.293529 0.000000 41 H 4.081645 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486135 8.872172 10.704129 8.879219 43 H 3.184672 6.905692 8.509035 10.529477 9.356848 41 42 43 41 H 0.000000 42 H 6.531878 0.000000 43 H 6.980813 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183511 0.0636780 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2416563720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000048 -0.000040 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2241 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3415 2669. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000708 0.000000117 -0.000000201 2 9 0.000000192 0.000001126 -0.000000171 3 9 0.000000637 -0.000000208 0.000000282 4 8 -0.000000315 -0.000000114 -0.000000148 5 1 -0.000000460 -0.000000034 -0.000000004 6 7 0.000000327 -0.000000437 0.000000118 7 7 -0.000000270 -0.000000323 0.000000013 8 7 -0.000000097 -0.000000617 0.000000002 9 7 -0.000000128 -0.000000037 0.000000004 10 7 -0.000000058 0.000000071 -0.000000038 11 6 -0.000000046 -0.000000216 0.000000137 12 6 0.000000513 -0.000000621 0.000000258 13 6 0.000000142 -0.000000532 0.000000272 14 6 -0.000000134 -0.000000449 0.000000005 15 6 0.000000263 0.000000234 0.000000079 16 6 0.000000219 0.000000460 -0.000000058 17 6 0.000000427 0.000000780 -0.000000085 18 6 0.000000828 0.000000716 0.000000054 19 6 0.000000969 0.000000440 0.000000133 20 6 0.000000703 0.000000052 0.000000126 21 6 0.000000056 -0.000000145 -0.000000083 22 6 -0.000000116 -0.000000125 -0.000000049 23 6 -0.000000658 0.000000168 -0.000000203 24 6 -0.000000393 0.000000001 -0.000000084 25 6 -0.000000262 0.000000067 -0.000000081 26 6 -0.000000580 0.000000170 -0.000000213 27 6 -0.000000519 0.000000252 -0.000000129 28 6 -0.000000193 0.000000041 -0.000000031 29 6 0.000000099 -0.000000056 0.000000112 30 6 0.000000059 -0.000000094 0.000000028 31 6 -0.000000012 0.000000031 -0.000000111 32 1 -0.000000254 -0.000000136 -0.000000005 33 1 0.000000622 -0.000000704 0.000000321 34 1 -0.000000205 0.000000577 -0.000000144 35 1 0.000000892 0.000000975 0.000000071 36 1 0.000000235 -0.000000381 0.000000183 37 1 -0.000000973 0.000000284 -0.000000334 38 1 -0.000000844 0.000000246 -0.000000285 39 1 -0.000000702 0.000000260 -0.000000259 40 1 0.000000357 -0.000000143 0.000000114 41 1 0.000000235 -0.000000129 0.000000083 42 1 0.000000320 -0.000000737 0.000000218 43 1 -0.000000166 -0.000000828 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001126 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000056 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 90 91 101 DE= 1.29D-10 DEPred=-1.28D-11 R=-1.01D+01 Trust test=-1.01D+01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 Eigenvalues --- 0.00053 0.00262 0.00302 0.00667 0.00875 Eigenvalues --- 0.01319 0.01531 0.01637 0.01668 0.01829 Eigenvalues --- 0.01900 0.01964 0.02033 0.02078 0.02107 Eigenvalues --- 0.02123 0.02170 0.02183 0.02198 0.02224 Eigenvalues --- 0.02233 0.02241 0.02273 0.02302 0.02396 Eigenvalues --- 0.02457 0.02547 0.02567 0.02621 0.02761 Eigenvalues --- 0.02853 0.03859 0.04446 0.05264 0.05716 Eigenvalues --- 0.05825 0.05888 0.06525 0.06717 0.07513 Eigenvalues --- 0.08265 0.08458 0.09265 0.10483 0.12227 Eigenvalues --- 0.13157 0.14177 0.15746 0.15794 0.15979 Eigenvalues --- 0.16000 0.16005 0.16015 0.16049 0.16060 Eigenvalues --- 0.16382 0.17761 0.19470 0.20682 0.21129 Eigenvalues --- 0.22022 0.22561 0.22677 0.23003 0.23937 Eigenvalues --- 0.24015 0.24152 0.24412 0.24507 0.24984 Eigenvalues --- 0.25090 0.25839 0.26231 0.27057 0.28241 Eigenvalues --- 0.29385 0.30325 0.30814 0.31990 0.32817 Eigenvalues --- 0.33221 0.34358 0.34589 0.34973 0.35100 Eigenvalues --- 0.35313 0.35369 0.35386 0.35448 0.35462 Eigenvalues --- 0.35480 0.35641 0.35677 0.35770 0.35889 Eigenvalues --- 0.36005 0.36231 0.36825 0.40808 0.42485 Eigenvalues --- 0.42732 0.43071 0.45015 0.46102 0.46681 Eigenvalues --- 0.46909 0.48065 0.48947 0.49199 0.49720 Eigenvalues --- 0.51330 0.51713 0.52386 0.52980 0.54537 Eigenvalues --- 0.54601 0.56482 0.57337 0.59440 0.60987 Eigenvalues --- 0.64878 0.68821 1.31682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.04410888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51296 0.48704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 -0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 0.00000 2.15777 A11 2.12555 -0.00000 -0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 -0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 -0.00000 0.00000 0.00000 1.90872 A21 1.96939 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 -0.00000 -0.00000 -0.00000 1.25108 D58 -2.04748 0.00000 -0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92829 -0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 -0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12204 0.00000 0.00000 0.00002 0.00002 -0.12202 D76 2.99477 0.00000 0.00000 0.00002 0.00003 2.99480 D77 1.21131 0.00000 0.00000 0.00002 0.00002 1.21134 D78 -1.95506 0.00000 0.00000 0.00002 0.00002 -1.95503 D79 -2.71495 0.00000 0.00000 0.00002 0.00002 -2.71493 D80 0.40186 0.00000 0.00000 0.00002 0.00002 0.40189 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13543 -0.00000 -0.00000 -0.00001 -0.00001 -3.13544 D83 -3.13828 0.00000 0.00001 0.00000 0.00001 -3.13827 D84 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D85 -3.10036 0.00000 0.00004 -0.00001 0.00003 -3.10033 D86 0.04136 0.00000 0.00004 -0.00000 0.00004 0.04140 D87 0.04315 0.00000 0.00004 -0.00000 0.00004 0.04319 D88 -3.09832 0.00000 0.00004 0.00000 0.00004 -3.09827 D89 -3.13969 0.00000 0.00000 0.00000 0.00001 -3.13969 D90 0.00472 0.00000 0.00001 0.00000 0.00001 0.00473 D91 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 -0.00000 0.00001 -0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00001 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.263143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674417 5.298332 7.287582 2 9 0 -1.138055 7.910589 3.752474 3 9 0 3.818695 9.714057 3.890301 4 8 0 3.131786 5.688419 4.876424 5 1 0 3.392926 5.428575 3.966928 6 7 0 5.362009 7.361402 0.982704 7 7 0 4.546642 5.968698 2.548569 8 7 0 5.013004 7.103282 3.124366 9 7 0 2.002966 7.549958 8.467925 10 7 0 -0.396943 9.351704 15.462535 11 6 0 4.776047 6.175418 1.265682 12 6 0 5.488620 7.918868 2.171547 13 6 0 4.923094 7.276428 4.564229 14 6 0 3.513662 7.003137 5.051568 15 6 0 2.371910 8.053206 4.904683 16 6 0 1.031610 7.535118 4.535058 17 6 0 0.075979 8.370241 4.094181 18 6 0 0.272284 9.802966 4.216027 19 6 0 1.549436 10.217250 4.189909 20 6 0 2.586976 9.407346 4.364590 21 6 0 3.010212 7.632040 6.282843 22 6 0 2.259042 6.940579 7.350211 23 6 0 1.041819 5.497513 8.870143 24 6 0 1.310589 6.747814 9.347475 25 6 0 0.937085 7.290387 10.666672 26 6 0 0.276724 6.508462 11.620260 27 6 0 -0.068628 7.033703 12.852566 28 6 0 0.244924 8.362049 13.155127 29 6 0 0.905554 9.152207 12.211238 30 6 0 1.246207 8.617256 10.980711 31 6 0 -0.110369 8.910292 14.432078 32 1 0 4.511028 5.444719 0.515177 33 1 0 5.902970 8.892656 2.386248 34 1 0 0.828069 6.477933 4.636205 35 1 0 -0.575451 10.420226 4.506579 36 1 0 3.610383 8.438042 6.691617 37 1 0 0.516741 4.688293 9.354599 38 1 0 0.028918 5.475495 11.404440 39 1 0 -0.579920 6.420419 13.585468 40 1 0 1.148360 10.182080 12.446456 41 1 0 1.757889 9.222414 10.243102 42 1 0 5.251697 8.282824 4.804686 43 1 0 5.584095 6.553599 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170703 4.307262 0.981273 0.000000 6 N 7.589866 7.086893 4.046100 4.788926 4.064320 7 N 5.581873 6.126671 4.044486 2.738482 1.906445 8 N 5.633504 6.235526 2.971393 2.934369 2.477742 9 N 2.563391 5.677283 5.379111 4.199814 5.166356 10 N 9.356828 11.821658 12.321506 11.744673 12.724113 11 C 6.830276 6.646168 4.508560 3.997277 3.125304 12 C 6.898490 6.812651 2.994239 4.224444 3.717106 13 C 4.677971 6.148059 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968256 16 C 3.604552 2.336849 3.596016 2.817368 3.214982 17 C 4.710567 1.342356 3.981876 4.140294 4.435283 18 C 5.629579 2.405208 3.562448 5.053946 5.379197 19 C 5.814375 3.568562 2.343610 4.846178 5.136106 20 C 5.124514 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042311 4.700604 2.906752 3.875365 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217068 6.698502 4.942608 5.918345 25 C 3.991264 7.245481 7.752229 6.396092 7.374556 26 C 4.710633 8.116010 9.087006 7.369069 8.333689 27 C 6.084305 9.204579 10.130043 8.698924 9.670230 28 C 6.771846 9.514533 10.021815 9.166199 10.145847 29 C 6.299675 8.790259 8.834029 8.411506 9.381957 30 C 4.983756 7.644050 7.621981 7.028216 7.998078 31 C 8.202167 10.775411 11.278858 10.592571 11.572156 32 H 7.343926 6.962236 5.486167 4.580630 3.628359 33 H 7.404248 7.239271 2.698347 4.914017 4.560561 34 H 3.022840 2.588267 4.469084 2.447070 2.850891 35 H 6.247375 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609317 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114438 9.422850 7.231053 8.163048 39 H 6.782660 9.960918 11.144152 9.495264 10.453878 40 H 7.123322 9.272146 8.975384 9.023988 9.976788 41 H 4.913297 7.227422 6.696769 6.570993 7.513782 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633962 6.149266 0.000000 10 N 15.709626 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206265 14.606274 13 C 3.609320 2.432028 1.453021 4.882704 12.303765 14 C 4.483346 2.898640 2.443800 3.775276 11.366479 15 C 4.980081 3.824383 3.323742 3.617467 10.991856 16 C 5.603727 4.330734 4.245943 4.051073 11.169176 17 C 6.216202 5.305012 5.188444 4.849307 11.420438 18 C 6.505453 5.979312 5.563672 5.113702 11.275436 19 C 5.742625 5.452287 4.777916 5.061774 11.472126 20 C 4.829477 4.354598 3.568260 4.541840 11.492226 21 C 5.804796 4.367164 3.777133 2.407460 9.941464 22 C 7.095819 5.406795 5.046638 1.298538 8.870039 23 C 9.184215 7.243486 7.166781 2.301763 7.770744 24 C 9.314498 7.569953 7.249918 1.377109 6.862206 25 C 10.647264 8.982169 8.575226 2.457228 5.387853 26 C 11.821389 10.040873 9.745070 3.741904 4.827104 27 C 13.057290 11.340516 10.975687 4.876792 3.506118 28 C 13.242120 11.693246 11.177444 5.071496 2.591436 29 C 12.212574 10.805528 10.180397 4.217098 3.508166 30 C 10.884721 9.434445 8.843248 2.833003 4.829710 31 C 14.602453 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348446 14.522015 34 H 5.889414 4.294803 4.493373 4.148698 11.268036 35 H 7.551658 7.062984 6.644055 5.529823 11.009386 36 H 6.067869 4.913155 4.058844 2.554946 9.686199 37 H 10.035475 8.012589 8.053841 3.344276 7.738805 38 H 11.857955 9.953870 9.800532 4.101632 5.628009 39 H 13.965014 12.177800 11.881993 5.842637 3.485584 40 H 12.535098 11.281360 10.550632 4.846352 3.489158 41 H 10.109798 8.807364 8.109433 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950824 12.109475 43 H 4.152503 2.770318 2.082225 5.049819 12.329919 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610199 1.516141 0.000000 15 C 4.748504 4.147525 2.688463 1.558146 0.000000 16 C 5.153486 5.059485 3.900182 2.590438 1.483726 17 C 5.908325 5.761679 4.991182 3.821417 2.455346 18 C 6.492113 5.910998 5.304213 4.363909 2.818570 19 C 5.941257 4.987336 4.491116 3.864086 2.422902 20 C 4.984037 3.929955 3.168299 2.666628 1.473652 21 C 5.514692 4.809109 2.595999 1.471400 1.576113 22 C 6.628898 6.181083 3.869323 2.619494 2.689105 23 C 8.498932 8.396915 6.063804 4.791496 4.901590 24 C 8.812061 8.385777 6.017396 4.834619 4.750668 25 C 10.215645 9.658085 7.288914 6.184712 5.986747 26 C 11.294783 10.882614 8.483283 7.339632 7.202431 27 C 12.588225 12.072725 9.678467 8.584248 8.376422 28 C 12.910126 12.179154 9.842122 8.843018 8.525801 29 C 11.985291 11.105000 8.839453 7.917172 7.532845 30 C 10.620929 9.802407 7.515887 6.549922 6.205117 31 C 14.307711 13.514889 11.197308 10.235469 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883739 4.047592 4.417643 34 H 5.199854 5.465489 4.172769 2.767811 2.221938 35 H 7.560446 6.962911 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261956 9.314099 7.004429 5.732026 5.879290 38 H 11.216932 11.001124 8.601442 7.405142 7.374351 39 H 13.435905 13.013459 10.601823 9.482849 9.313180 40 H 12.418662 11.381289 9.209828 8.389560 7.931426 41 H 9.949248 8.987079 6.786382 5.912695 5.499344 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790083 5.656432 6.386698 6.666197 6.162330 24 C 4.884366 5.635035 6.061665 6.220492 5.790631 25 C 6.137224 6.716043 6.954555 7.133720 6.849810 26 C 7.198886 7.755539 8.104101 8.401490 8.147733 27 C 8.404931 8.860956 9.076058 9.369884 9.205006 28 C 8.695302 9.062525 9.054530 9.247630 9.157041 29 C 7.845674 8.196724 8.046609 8.117304 8.028833 30 C 6.539382 6.989617 6.936526 6.983332 6.796688 31 C 10.057147 10.353670 10.262114 10.457778 10.434416 32 H 5.712754 6.406060 7.117413 6.712059 5.849989 33 H 5.494583 6.094570 5.990107 4.894998 3.895454 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720656 37 H 5.621163 6.436071 7.254279 7.636089 7.173251 38 H 7.241260 7.862675 8.394017 8.766167 8.459468 39 H 9.260102 9.711670 9.997714 10.355028 10.196840 40 H 8.343276 8.613551 8.285602 8.266358 8.245386 41 H 5.996350 6.431504 6.234556 6.137939 5.939569 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046748 9.484215 10.919359 33 H 5.014045 6.459857 8.786277 8.610980 9.787374 34 H 2.967343 3.102829 4.351223 4.743598 6.085926 35 H 4.877097 5.313054 6.774169 6.362235 7.073218 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050944 4.061717 6.028472 6.063863 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788384 11.412776 33 H 11.072760 12.192600 12.176362 11.025968 9.778859 34 H 7.005850 8.283811 8.744254 8.033609 6.708524 35 H 8.162877 9.021137 8.927850 7.947517 6.963012 36 H 6.255245 7.311948 7.287596 6.188081 4.900793 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728028 9.736730 8.631442 7.368791 43 H 8.446357 9.647106 9.872856 8.940216 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136871 5.622685 6.053743 0.000000 35 H 10.050459 8.158384 6.985643 4.186687 0.000000 36 H 8.601264 6.922395 4.898860 3.975930 5.121002 37 H 6.633199 9.729434 9.759408 5.055984 7.586254 38 H 4.580810 11.775666 11.292000 6.888580 8.508591 39 H 2.671459 14.060662 13.174306 9.059527 9.920922 40 H 2.672927 13.270476 11.201639 8.650047 8.128339 41 H 4.597318 10.792741 8.889352 6.311420 6.307688 42 H 11.037760 5.196472 2.577769 4.780638 6.213937 43 H 11.225317 4.789994 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081668 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872163 10.704132 8.879256 43 H 3.184678 6.905693 8.509026 10.529489 9.356916 41 42 43 41 H 0.000000 42 H 6.531913 0.000000 43 H 6.980876 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427404321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000013 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2343 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2500 844. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000647 0.000000081 -0.000000231 2 9 0.000000280 0.000001177 -0.000000178 3 9 0.000000878 -0.000000238 0.000000235 4 8 -0.000000450 -0.000000095 -0.000000090 5 1 -0.000000427 -0.000000140 -0.000000110 6 7 0.000000237 -0.000000484 0.000000116 7 7 -0.000000166 -0.000000339 0.000000018 8 7 0.000000146 -0.000000477 0.000000258 9 7 -0.000000088 -0.000000085 0.000000019 10 7 -0.000000001 0.000000072 0.000000015 11 6 -0.000000106 -0.000000321 -0.000000013 12 6 0.000000363 -0.000000549 0.000000248 13 6 0.000000005 -0.000000615 0.000000085 14 6 0.000000035 -0.000000130 -0.000000020 15 6 0.000000230 -0.000000062 0.000000047 16 6 0.000000087 0.000000523 -0.000000049 17 6 0.000000429 0.000000816 -0.000000040 18 6 0.000000749 0.000000785 0.000000056 19 6 0.000000787 0.000000363 0.000000171 20 6 0.000000672 0.000000064 0.000000211 21 6 0.000000006 -0.000000212 0.000000079 22 6 -0.000000269 -0.000000046 -0.000000027 23 6 -0.000000722 0.000000170 -0.000000258 24 6 -0.000000369 0.000000115 -0.000000128 25 6 -0.000000333 0.000000055 -0.000000089 26 6 -0.000000577 0.000000171 -0.000000196 27 6 -0.000000510 0.000000131 -0.000000198 28 6 -0.000000141 0.000000082 -0.000000062 29 6 0.000000132 -0.000000037 0.000000014 30 6 0.000000038 -0.000000046 0.000000031 31 6 -0.000000100 0.000000059 -0.000000048 32 1 -0.000000193 -0.000000174 -0.000000014 33 1 0.000000650 -0.000000666 0.000000335 34 1 -0.000000165 0.000000568 -0.000000179 35 1 0.000000983 0.000000918 0.000000044 36 1 0.000000269 -0.000000379 0.000000151 37 1 -0.000000947 0.000000261 -0.000000310 38 1 -0.000000869 0.000000262 -0.000000286 39 1 -0.000000742 0.000000259 -0.000000254 40 1 0.000000423 -0.000000149 0.000000150 41 1 0.000000279 -0.000000151 0.000000116 42 1 0.000000308 -0.000000710 0.000000242 43 1 -0.000000165 -0.000000826 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000028 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 90 91 102 DE= -1.31D-10 DEPred=-3.26D-11 R= 4.03D+00 Trust test= 4.03D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00061 0.00264 0.00306 0.00665 0.00894 Eigenvalues --- 0.01323 0.01534 0.01634 0.01676 0.01829 Eigenvalues --- 0.01901 0.01963 0.02040 0.02080 0.02107 Eigenvalues --- 0.02124 0.02170 0.02184 0.02199 0.02224 Eigenvalues --- 0.02233 0.02245 0.02271 0.02303 0.02399 Eigenvalues --- 0.02460 0.02549 0.02567 0.02623 0.02788 Eigenvalues --- 0.02850 0.03860 0.04440 0.05257 0.05715 Eigenvalues --- 0.05827 0.05893 0.06539 0.06715 0.07519 Eigenvalues --- 0.08261 0.08486 0.09269 0.10482 0.12190 Eigenvalues --- 0.13162 0.14187 0.15789 0.15818 0.15978 Eigenvalues --- 0.16000 0.16005 0.16015 0.16050 0.16061 Eigenvalues --- 0.16401 0.17770 0.19487 0.20619 0.21131 Eigenvalues --- 0.22035 0.22574 0.22677 0.23009 0.23930 Eigenvalues --- 0.24017 0.24175 0.24412 0.24533 0.24986 Eigenvalues --- 0.25097 0.25839 0.26265 0.27059 0.28251 Eigenvalues --- 0.29385 0.30349 0.30831 0.31988 0.32810 Eigenvalues --- 0.33243 0.34353 0.34571 0.34972 0.35105 Eigenvalues --- 0.35313 0.35369 0.35384 0.35449 0.35468 Eigenvalues --- 0.35482 0.35641 0.35692 0.35766 0.35888 Eigenvalues --- 0.36005 0.36238 0.36828 0.40861 0.42502 Eigenvalues --- 0.42734 0.43266 0.45230 0.46103 0.46700 Eigenvalues --- 0.46910 0.48078 0.48956 0.49206 0.49805 Eigenvalues --- 0.51341 0.51710 0.52403 0.52934 0.54510 Eigenvalues --- 0.54576 0.56453 0.57447 0.59451 0.61226 Eigenvalues --- 0.64876 0.68710 1.31832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.14789520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61433 0.38567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 0.00000 -0.00000 0.00472 D91 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.443049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298334 7.287581 2 9 0 -1.138056 7.910578 3.752468 3 9 0 3.818688 9.714060 3.890299 4 8 0 3.131790 5.688421 4.876425 5 1 0 3.392935 5.428575 3.966931 6 7 0 5.362006 7.361404 0.982705 7 7 0 4.546653 5.968696 2.548574 8 7 0 5.013006 7.103285 3.124368 9 7 0 2.002965 7.549959 8.467924 10 7 0 -0.396932 9.351702 15.462540 11 6 0 4.776055 6.175416 1.265686 12 6 0 5.488614 7.918873 2.171547 13 6 0 4.923094 7.276434 4.564231 14 6 0 3.513663 7.003140 5.051568 15 6 0 2.371907 8.053205 4.904681 16 6 0 1.031609 7.535113 4.535055 17 6 0 0.075976 8.370233 4.094177 18 6 0 0.272276 9.802959 4.216023 19 6 0 1.549427 10.217246 4.189905 20 6 0 2.586970 9.407345 4.364588 21 6 0 3.010209 7.632042 6.282842 22 6 0 2.259040 6.940580 7.350211 23 6 0 1.041818 5.497515 8.870142 24 6 0 1.310587 6.747816 9.347474 25 6 0 0.937084 7.290388 10.666672 26 6 0 0.276705 6.508469 11.620252 27 6 0 -0.068644 7.033709 12.852559 28 6 0 0.244929 8.362049 13.155129 29 6 0 0.905577 9.152201 12.211248 30 6 0 1.246226 8.617250 10.980719 31 6 0 -0.110361 8.910290 14.432081 32 1 0 4.511042 5.444712 0.515183 33 1 0 5.902956 8.892665 2.386245 34 1 0 0.828071 6.477928 4.636202 35 1 0 -0.575460 10.420217 4.506574 36 1 0 3.610378 8.438047 6.691616 37 1 0 0.516741 4.688294 9.354599 38 1 0 0.028881 5.475508 11.404425 39 1 0 -0.579951 6.420430 13.585455 40 1 0 1.148399 10.182068 12.446472 41 1 0 1.757922 9.222404 10.243116 42 1 0 5.251693 8.282832 4.804686 43 1 0 5.584097 6.553608 5.049821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170707 4.307263 0.981273 0.000000 6 N 7.589865 7.086888 4.046100 4.788924 4.064317 7 N 5.581875 6.126677 4.044491 2.738482 1.906445 8 N 5.633505 6.235527 2.971395 2.934369 2.477740 9 N 2.563391 5.677286 5.379111 4.199814 5.166356 10 N 9.356828 11.821670 12.321506 11.744673 12.724113 11 C 6.830276 6.646170 4.508564 3.997275 3.125303 12 C 6.898489 6.812645 2.994237 4.224441 3.717104 13 C 4.677972 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708642 3.696996 2.424992 2.484034 2.968258 16 C 3.604550 2.336849 3.596016 2.817368 3.214985 17 C 4.710563 1.342356 3.981876 4.140294 4.435286 18 C 5.629575 2.405208 3.562448 5.053946 5.379200 19 C 5.814372 3.568562 2.343610 4.846178 5.136109 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906753 3.875366 23 C 1.715912 6.063440 7.091481 4.511564 5.438197 24 C 2.544903 6.217070 6.698502 4.942608 5.918346 25 C 3.991265 7.245485 7.752229 6.396092 7.374556 26 C 4.710633 8.116002 9.087004 7.369070 8.333690 27 C 6.084305 9.204574 10.130041 8.698925 9.670231 28 C 6.771847 9.514542 10.021815 9.166199 10.145847 29 C 6.299675 8.790279 8.834030 8.411505 9.381956 30 C 4.983756 7.644070 7.621982 7.028215 7.998077 31 C 8.202167 10.775422 11.278858 10.592571 11.572156 32 H 7.343926 6.962242 5.486173 4.580629 3.628358 33 H 7.404246 7.239261 2.698340 4.914014 4.560558 34 H 3.022838 2.588267 4.469084 2.447070 2.850893 35 H 6.247370 2.680201 4.492994 6.022490 6.399677 36 H 3.736432 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671232 8.125254 5.281361 6.152031 38 H 4.437069 8.114416 9.422847 7.231055 8.163050 39 H 6.782661 9.960906 11.144149 9.495265 10.453880 40 H 7.123322 9.272176 8.975387 9.023986 9.976786 41 H 4.913297 7.227453 6.696772 6.570991 7.513781 42 H 5.279102 6.486496 2.222165 3.351135 3.507649 43 H 4.676419 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235670 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606271 13 C 3.609320 2.432028 1.453021 4.882704 12.303762 14 C 4.483344 2.898642 2.443800 3.775276 11.366479 15 C 4.980078 3.824387 3.323743 3.617468 10.991858 16 C 5.603723 4.330739 4.245943 4.051075 11.169183 17 C 6.216198 5.305019 5.188444 4.849309 11.420447 18 C 6.505451 5.979319 5.563674 5.113703 11.275443 19 C 5.742624 5.452294 4.777918 5.061775 11.472130 20 C 4.829476 4.354604 3.568262 4.541841 11.492228 21 C 5.804795 4.367166 3.777133 2.407460 9.941464 22 C 7.095817 5.406797 5.046638 1.298538 8.870038 23 C 9.184214 7.243488 7.166782 2.301763 7.770744 24 C 9.314497 7.569954 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821388 10.040875 9.745071 3.741904 4.827104 27 C 13.057288 11.340517 10.975687 4.876792 3.506118 28 C 13.242118 11.693246 11.177443 5.071496 2.591436 29 C 12.212571 10.805527 10.180394 4.217097 3.508166 30 C 10.884718 9.434444 8.843245 2.833002 4.829710 31 C 14.602451 13.098035 12.545060 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348443 14.522010 34 H 5.889409 4.294806 4.493372 4.148701 11.268043 35 H 7.551655 7.062991 6.644056 5.529824 11.009395 36 H 6.067869 4.913156 4.058844 2.554945 9.686196 37 H 10.035473 8.012590 8.053842 3.344276 7.738805 38 H 11.857954 9.953874 9.800536 4.101633 5.628009 39 H 13.965013 12.177803 11.881995 5.842637 3.485584 40 H 12.535095 11.281358 10.550627 4.846352 3.489158 41 H 10.109795 8.807361 8.109427 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109471 43 H 4.152504 2.770316 2.082224 5.049817 12.329913 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147521 2.688463 1.558145 0.000000 16 C 5.153487 5.059480 3.900182 2.590438 1.483726 17 C 5.908327 5.761674 4.991182 3.821418 2.455346 18 C 6.492117 5.910993 5.304214 4.363910 2.818570 19 C 5.941261 4.987332 4.491116 3.864086 2.422902 20 C 4.984040 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181081 3.869324 2.619494 2.689105 23 C 8.498932 8.396914 6.063805 4.791496 4.901589 24 C 8.812061 8.385775 6.017396 4.834619 4.750668 25 C 10.215645 9.658083 7.288913 6.184712 5.986748 26 C 11.294783 10.882614 8.483286 7.339633 7.202429 27 C 12.588225 12.072724 9.678468 8.584248 8.376421 28 C 12.910125 12.179151 9.842120 8.843018 8.525803 29 C 11.985290 11.104996 8.839446 7.917171 7.532850 30 C 10.620929 9.802403 7.515881 6.549921 6.205123 31 C 14.307710 13.514886 11.197304 10.235468 9.882692 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883740 4.047588 4.417637 34 H 5.199853 5.465483 4.172769 2.767811 2.221938 35 H 7.560450 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732027 5.879289 38 H 11.216932 11.001126 8.601448 7.405144 7.374345 39 H 13.435905 13.013459 10.601826 9.482850 9.313176 40 H 12.418661 11.381284 9.209819 8.389557 7.931434 41 H 9.949247 8.987073 6.786372 5.912692 5.499353 42 H 4.146319 2.668711 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632842 2.647741 22 C 3.128123 4.172701 4.686531 4.607344 3.886697 23 C 4.790082 5.656431 6.386695 6.666195 6.162329 24 C 4.884367 5.635036 6.061665 6.220491 5.790631 25 C 6.137226 6.716045 6.954556 7.133720 6.849810 26 C 7.198882 7.755532 8.104091 8.401483 8.147728 27 C 8.404929 8.860952 9.076052 9.369879 9.205003 28 C 8.695307 9.062531 9.054535 9.247633 9.157042 29 C 7.845686 8.196740 8.046625 8.117315 8.028839 30 C 6.539393 6.989633 6.936541 6.983343 6.796693 31 C 10.057153 10.353678 10.262120 10.457782 10.434418 32 H 5.712757 6.406066 7.117420 6.712066 5.849994 33 H 5.494574 6.094560 5.990097 4.894989 3.895445 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241248 7.862657 8.393998 8.766153 8.459461 39 H 9.260096 9.711659 9.997702 10.355019 10.196835 40 H 8.343293 8.613575 8.285627 8.266375 8.245395 41 H 5.996368 6.431530 6.234584 6.137958 5.939580 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046748 9.484216 10.919359 33 H 5.014042 6.459854 8.786275 8.610977 9.787371 34 H 2.967344 3.102831 4.351224 4.743600 6.085930 35 H 4.877096 5.313053 6.774165 6.362233 7.073219 36 H 1.084869 2.121855 4.471041 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345997 43 H 3.050944 4.061717 6.028473 6.063862 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788384 11.412776 33 H 11.072758 12.192598 12.176358 11.025962 9.778853 34 H 7.005847 8.283810 8.744261 8.033621 6.708536 35 H 8.162866 9.021128 8.927856 7.947536 6.963030 36 H 6.255246 7.311948 7.287594 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728029 9.736728 8.631436 7.368785 43 H 8.446361 9.647108 9.872852 8.940205 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136878 5.622686 6.053736 0.000000 35 H 10.050467 8.158391 6.985634 4.186687 0.000000 36 H 8.601262 6.922396 4.898858 3.975930 5.121001 37 H 6.633199 9.729434 9.759406 5.055985 7.586250 38 H 4.580810 11.775666 11.292001 6.888570 8.508568 39 H 2.671459 14.060662 13.174305 9.059523 9.920907 40 H 2.672927 13.270477 11.201631 8.650063 8.128370 41 H 4.597318 10.792742 8.889344 6.311438 6.307721 42 H 11.037756 5.196472 2.577769 4.780638 6.213936 43 H 11.225311 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497793 6.335632 4.948827 4.293529 0.000000 41 H 4.081661 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872169 10.704135 8.879247 43 H 3.184677 6.905694 8.509037 10.529495 9.356901 41 42 43 41 H 0.000000 42 H 6.531902 0.000000 43 H 6.980859 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426854767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000008 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2342 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000646 0.000000129 -0.000000196 2 9 0.000000282 0.000001177 -0.000000165 3 9 0.000000748 -0.000000247 0.000000268 4 8 -0.000000417 -0.000000129 -0.000000093 5 1 -0.000000448 -0.000000115 -0.000000088 6 7 0.000000320 -0.000000443 0.000000201 7 7 -0.000000262 -0.000000302 0.000000015 8 7 0.000000148 -0.000000494 0.000000101 9 7 -0.000000097 -0.000000050 -0.000000048 10 7 -0.000000050 0.000000097 0.000000038 11 6 -0.000000079 -0.000000315 0.000000048 12 6 0.000000382 -0.000000577 0.000000230 13 6 0.000000056 -0.000000592 0.000000126 14 6 -0.000000055 -0.000000245 0.000000062 15 6 0.000000268 0.000000142 0.000000016 16 6 0.000000122 0.000000506 -0.000000072 17 6 0.000000363 0.000000768 -0.000000059 18 6 0.000000781 0.000000739 0.000000053 19 6 0.000000981 0.000000380 0.000000176 20 6 0.000000632 0.000000065 0.000000151 21 6 0.000000054 -0.000000190 0.000000092 22 6 -0.000000214 -0.000000072 -0.000000064 23 6 -0.000000715 0.000000148 -0.000000251 24 6 -0.000000374 0.000000026 -0.000000112 25 6 -0.000000305 0.000000060 -0.000000090 26 6 -0.000000576 0.000000149 -0.000000117 27 6 -0.000000438 0.000000309 -0.000000113 28 6 -0.000000179 0.000000088 0.000000016 29 6 0.000000002 -0.000000115 0.000000137 30 6 0.000000013 0.000000011 0.000000055 31 6 0.000000014 -0.000000068 -0.000000319 32 1 -0.000000242 -0.000000168 -0.000000035 33 1 0.000000657 -0.000000729 0.000000325 34 1 -0.000000177 0.000000542 -0.000000165 35 1 0.000000922 0.000000963 0.000000055 36 1 0.000000247 -0.000000400 0.000000147 37 1 -0.000000955 0.000000273 -0.000000315 38 1 -0.000000812 0.000000230 -0.000000278 39 1 -0.000000671 0.000000251 -0.000000273 40 1 0.000000356 -0.000000153 0.000000096 41 1 0.000000230 -0.000000129 0.000000073 42 1 0.000000319 -0.000000706 0.000000242 43 1 -0.000000184 -0.000000814 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000375 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 0.000000067 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 90 91 103 DE= 3.37D-11 DEPred=-5.44D-12 R=-6.18D+00 Trust test=-6.18D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00041 0.00254 0.00286 0.00657 0.00829 Eigenvalues --- 0.01308 0.01531 0.01635 0.01650 0.01829 Eigenvalues --- 0.01898 0.01966 0.02023 0.02077 0.02104 Eigenvalues --- 0.02122 0.02170 0.02183 0.02195 0.02223 Eigenvalues --- 0.02228 0.02235 0.02268 0.02302 0.02394 Eigenvalues --- 0.02448 0.02547 0.02565 0.02617 0.02754 Eigenvalues --- 0.02845 0.03859 0.04450 0.05243 0.05712 Eigenvalues --- 0.05811 0.05892 0.06514 0.06712 0.07496 Eigenvalues --- 0.08247 0.08407 0.09258 0.10415 0.12123 Eigenvalues --- 0.13155 0.14157 0.15639 0.15791 0.15977 Eigenvalues --- 0.16000 0.16005 0.16015 0.16050 0.16062 Eigenvalues --- 0.16364 0.17757 0.19455 0.20710 0.21134 Eigenvalues --- 0.22002 0.22503 0.22676 0.22998 0.23926 Eigenvalues --- 0.24011 0.24114 0.24409 0.24478 0.24983 Eigenvalues --- 0.25085 0.25832 0.26179 0.27060 0.28250 Eigenvalues --- 0.29364 0.30292 0.30797 0.31977 0.32810 Eigenvalues --- 0.33176 0.34354 0.34574 0.34976 0.35068 Eigenvalues --- 0.35318 0.35369 0.35393 0.35444 0.35455 Eigenvalues --- 0.35479 0.35640 0.35659 0.35762 0.35887 Eigenvalues --- 0.36006 0.36220 0.36875 0.40735 0.42196 Eigenvalues --- 0.42653 0.42750 0.44830 0.46101 0.46691 Eigenvalues --- 0.46910 0.48070 0.48938 0.49142 0.49648 Eigenvalues --- 0.51339 0.51671 0.52397 0.52980 0.54526 Eigenvalues --- 0.54613 0.56466 0.57113 0.59439 0.60702 Eigenvalues --- 0.64874 0.68945 1.31474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.28847323D-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: 0.17805 0.82195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78641 R37 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A3 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0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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=-1.898764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298332 7.287581 2 9 0 -1.138054 7.910588 3.752472 3 9 0 3.818694 9.714058 3.890302 4 8 0 3.131787 5.688420 4.876424 5 1 0 3.392930 5.428575 3.966928 6 7 0 5.362005 7.361403 0.982704 7 7 0 4.546648 5.968695 2.548571 8 7 0 5.013005 7.103282 3.124367 9 7 0 2.002966 7.549958 8.467925 10 7 0 -0.396940 9.351704 15.462536 11 6 0 4.776050 6.175417 1.265683 12 6 0 5.488615 7.918870 2.171546 13 6 0 4.923094 7.276429 4.564230 14 6 0 3.513663 7.003138 5.051567 15 6 0 2.371910 8.053205 4.904682 16 6 0 1.031610 7.535117 4.535057 17 6 0 0.075978 8.370240 4.094180 18 6 0 0.272283 9.802965 4.216028 19 6 0 1.549435 10.217250 4.189910 20 6 0 2.586975 9.407346 4.364591 21 6 0 3.010211 7.632040 6.282842 22 6 0 2.259041 6.940578 7.350211 23 6 0 1.041818 5.497514 8.870142 24 6 0 1.310588 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666672 26 6 0 0.276720 6.508463 11.620258 27 6 0 -0.068631 7.033704 12.852564 28 6 0 0.244925 8.362049 13.155127 29 6 0 0.905559 9.152206 12.211240 30 6 0 1.246210 8.617254 10.980712 31 6 0 -0.110367 8.910292 14.432078 32 1 0 4.511033 5.444715 0.515180 33 1 0 5.902960 8.892661 2.386246 34 1 0 0.828070 6.477932 4.636203 35 1 0 -0.575453 10.420225 4.506580 36 1 0 3.610382 8.438042 6.691617 37 1 0 0.516739 4.688294 9.354599 38 1 0 0.028911 5.475498 11.404438 39 1 0 -0.579926 6.420422 13.585465 40 1 0 1.148368 10.182078 12.446459 41 1 0 1.757895 9.222412 10.243104 42 1 0 5.251696 8.282826 4.804687 43 1 0 5.584096 6.553601 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170706 4.307263 0.981273 0.000000 6 N 7.589865 7.086888 4.046099 4.788924 4.064317 7 N 5.581874 6.126676 4.044490 2.738482 1.906445 8 N 5.633505 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677284 5.379110 4.199814 5.166356 10 N 9.356828 11.821661 12.321504 11.744673 12.724113 11 C 6.830275 6.646169 4.508562 3.997275 3.125303 12 C 6.898489 6.812646 2.994237 4.224442 3.717104 13 C 4.677972 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604552 2.336849 3.596016 2.817368 3.214984 17 C 4.710566 1.342356 3.981876 4.140294 4.435286 18 C 5.629577 2.405208 3.562448 5.053946 5.379199 19 C 5.814373 3.568562 2.343610 4.846178 5.136108 20 C 5.124513 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906753 3.875366 23 C 1.715912 6.063441 7.091481 4.511564 5.438197 24 C 2.544903 6.217068 6.698501 4.942608 5.918346 25 C 3.991265 7.245482 7.752228 6.396092 7.374556 26 C 4.710633 8.116009 9.087004 7.369070 8.333690 27 C 6.084305 9.204578 10.130041 8.698924 9.670231 28 C 6.771847 9.514535 10.021813 9.166199 10.145847 29 C 6.299675 8.790263 8.834027 8.411506 9.381957 30 C 4.983756 7.644053 7.621979 7.028216 7.998078 31 C 8.202167 10.775413 11.278857 10.592571 11.572156 32 H 7.343926 6.962240 5.486171 4.580629 3.628358 33 H 7.404246 7.239262 2.698340 4.914015 4.560559 34 H 3.022840 2.588267 4.469084 2.447070 2.850893 35 H 6.247372 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281362 6.152031 38 H 4.437069 8.114434 9.422849 7.231054 8.163049 39 H 6.782660 9.960916 11.144150 9.495264 10.453879 40 H 7.123322 9.272152 8.975383 9.023987 9.976787 41 H 4.913297 7.227427 6.696768 6.570992 7.513782 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676417 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882704 12.303764 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824386 3.323742 3.617468 10.991856 16 C 5.603722 4.330738 4.245943 4.051073 11.169178 17 C 6.216197 5.305017 5.188444 4.849307 11.420439 18 C 6.505450 5.979317 5.563673 5.113701 11.275436 19 C 5.742623 5.452292 4.777918 5.061773 11.472125 20 C 4.829475 4.354602 3.568261 4.541840 11.492225 21 C 5.804795 4.367166 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821387 10.040874 9.745070 3.741904 4.827104 27 C 13.057288 11.340517 10.975686 4.876792 3.506118 28 C 13.242118 11.693246 11.177443 5.071496 2.591436 29 C 12.212571 10.805528 10.180396 4.217097 3.508166 30 C 10.884718 9.434445 8.843247 2.833003 4.829710 31 C 14.602451 13.098035 12.545061 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522011 34 H 5.889409 4.294805 4.493372 4.148700 11.268039 35 H 7.551654 7.062990 6.644056 5.529822 11.009386 36 H 6.067868 4.913156 4.058844 2.554946 9.686197 37 H 10.035474 8.012590 8.053842 3.344276 7.738805 38 H 11.857953 9.953872 9.800533 4.101632 5.628009 39 H 13.965012 12.177801 11.881993 5.842637 3.485584 40 H 12.535095 11.281360 10.550630 4.846352 3.489158 41 H 10.109795 8.807363 8.109431 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109473 43 H 4.152504 2.770316 2.082224 5.049819 12.329917 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558145 0.000000 16 C 5.153486 5.059480 3.900182 2.590438 1.483726 17 C 5.908326 5.761674 4.991183 3.821418 2.455346 18 C 6.492115 5.910993 5.304214 4.363910 2.818570 19 C 5.941259 4.987332 4.491116 3.864086 2.422902 20 C 4.984039 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215645 9.658083 7.288914 6.184712 5.986747 26 C 11.294783 10.882613 8.483284 7.339632 7.202431 27 C 12.588225 12.072723 9.678467 8.584248 8.376422 28 C 12.910125 12.179152 9.842122 8.843018 8.525801 29 C 11.985290 11.104997 8.839451 7.917172 7.532846 30 C 10.620929 9.802405 7.515886 6.549922 6.205118 31 C 14.307710 13.514886 11.197306 10.235468 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199852 5.465484 4.172769 2.767811 2.221938 35 H 7.560448 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732027 5.879289 38 H 11.216931 11.001123 8.601443 7.405143 7.374350 39 H 13.435904 13.013457 10.601824 9.482849 9.313179 40 H 12.418661 11.381286 9.209825 8.389559 7.931427 41 H 9.949247 8.987076 6.786379 5.912694 5.499345 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632842 2.647740 22 C 3.128123 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656431 6.386696 6.666195 6.162329 24 C 4.884366 5.635035 6.061664 6.220490 5.790630 25 C 6.137224 6.716042 6.954554 7.133719 6.849809 26 C 7.198886 7.755537 8.104098 8.401487 8.147731 27 C 8.404931 8.860955 9.076056 9.369881 9.205005 28 C 8.695303 9.062526 9.054529 9.247629 9.157040 29 C 7.845677 8.196726 8.046611 8.117304 8.028833 30 C 6.539384 6.989619 6.936527 6.983332 6.796687 31 C 10.057149 10.353671 10.262114 10.457777 10.434415 32 H 5.712756 6.406064 7.117417 6.712063 5.849992 33 H 5.494575 6.094561 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241258 7.862672 8.394012 8.766163 8.459466 39 H 9.260101 9.711668 9.997711 10.355025 10.196838 40 H 8.343279 8.613555 8.285605 8.266359 8.245386 41 H 5.996353 6.431508 6.234560 6.137941 5.939570 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046747 9.484215 10.919359 33 H 5.014042 6.459854 8.786275 8.610978 9.787372 34 H 2.967343 3.102830 4.351224 4.743599 6.085928 35 H 4.877096 5.313052 6.774166 6.362232 7.073216 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345998 43 H 3.050944 4.061717 6.028473 6.063863 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788384 11.412776 33 H 11.072757 12.192597 12.176358 11.025964 9.778855 34 H 7.005851 8.283812 8.744257 8.033612 6.708527 35 H 8.162873 9.021133 8.927849 7.947518 6.963013 36 H 6.255245 7.311947 7.287595 6.188080 4.900792 37 H 2.916135 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728028 9.736729 8.631441 7.368789 43 H 8.446358 9.647106 9.872855 8.940213 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136873 5.622685 6.053737 0.000000 35 H 10.050459 8.158389 6.985635 4.186687 0.000000 36 H 8.601263 6.922396 4.898858 3.975930 5.121000 37 H 6.633199 9.729434 9.759406 5.055985 7.586251 38 H 4.580810 11.775666 11.291998 6.888579 8.508585 39 H 2.671459 14.060662 13.174303 9.059528 9.920918 40 H 2.672927 13.270476 11.201634 8.650051 8.128343 41 H 4.597318 10.792741 8.889348 6.311424 6.307692 42 H 11.037758 5.196472 2.577769 4.780638 6.213936 43 H 11.225315 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872164 10.704132 8.879254 43 H 3.184677 6.905694 8.509029 10.529490 9.356913 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980872 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427939833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000008 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2622 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2499 844. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000649 0.000000126 -0.000000204 2 9 0.000000291 0.000001173 -0.000000165 3 9 0.000000771 -0.000000231 0.000000262 4 8 -0.000000426 -0.000000122 -0.000000064 5 1 -0.000000428 -0.000000133 -0.000000119 6 7 0.000000295 -0.000000444 0.000000207 7 7 -0.000000204 -0.000000328 0.000000012 8 7 0.000000129 -0.000000513 0.000000110 9 7 -0.000000123 -0.000000078 -0.000000039 10 7 -0.000000025 0.000000072 -0.000000007 11 6 -0.000000044 -0.000000301 0.000000056 12 6 0.000000350 -0.000000563 0.000000201 13 6 0.000000048 -0.000000600 0.000000126 14 6 -0.000000063 -0.000000237 0.000000080 15 6 0.000000242 0.000000115 0.000000044 16 6 0.000000101 0.000000509 -0.000000099 17 6 0.000000395 0.000000802 -0.000000062 18 6 0.000000775 0.000000704 0.000000066 19 6 0.000000932 0.000000393 0.000000167 20 6 0.000000645 0.000000078 0.000000154 21 6 0.000000065 -0.000000191 0.000000075 22 6 -0.000000202 -0.000000062 -0.000000043 23 6 -0.000000712 0.000000163 -0.000000220 24 6 -0.000000370 0.000000046 -0.000000115 25 6 -0.000000306 0.000000056 -0.000000098 26 6 -0.000000595 0.000000172 -0.000000180 27 6 -0.000000503 0.000000204 -0.000000172 28 6 -0.000000156 0.000000064 -0.000000039 29 6 0.000000111 -0.000000081 0.000000062 30 6 0.000000050 -0.000000040 0.000000035 31 6 -0.000000054 0.000000035 -0.000000085 32 1 -0.000000236 -0.000000168 -0.000000033 33 1 0.000000640 -0.000000722 0.000000319 34 1 -0.000000174 0.000000540 -0.000000163 35 1 0.000000933 0.000000963 0.000000051 36 1 0.000000250 -0.000000395 0.000000146 37 1 -0.000000960 0.000000275 -0.000000318 38 1 -0.000000860 0.000000251 -0.000000292 39 1 -0.000000725 0.000000261 -0.000000261 40 1 0.000000398 -0.000000142 0.000000134 41 1 0.000000260 -0.000000144 0.000000101 42 1 0.000000326 -0.000000693 0.000000245 43 1 -0.000000192 -0.000000811 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 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 90 91 104 DE= -4.27D-11 DEPred=-1.90D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00058 0.00258 0.00286 0.00662 0.00876 Eigenvalues --- 0.01322 0.01534 0.01634 0.01668 0.01829 Eigenvalues --- 0.01900 0.01963 0.02036 0.02079 0.02106 Eigenvalues --- 0.02123 0.02170 0.02184 0.02198 0.02224 Eigenvalues --- 0.02233 0.02244 0.02272 0.02302 0.02397 Eigenvalues --- 0.02454 0.02548 0.02567 0.02620 0.02783 Eigenvalues --- 0.02843 0.03854 0.04437 0.05241 0.05714 Eigenvalues --- 0.05822 0.05898 0.06532 0.06705 0.07502 Eigenvalues --- 0.08251 0.08467 0.09265 0.10445 0.12212 Eigenvalues --- 0.13154 0.14059 0.15769 0.15797 0.15976 Eigenvalues --- 0.16000 0.16005 0.16015 0.16050 0.16062 Eigenvalues --- 0.16378 0.17768 0.19469 0.20600 0.21135 Eigenvalues --- 0.22028 0.22558 0.22664 0.23006 0.23912 Eigenvalues --- 0.24013 0.24161 0.24411 0.24520 0.24985 Eigenvalues --- 0.25088 0.25830 0.26237 0.27056 0.28270 Eigenvalues --- 0.29365 0.30337 0.30827 0.31983 0.32798 Eigenvalues --- 0.33228 0.34325 0.34520 0.34973 0.35095 Eigenvalues --- 0.35310 0.35370 0.35380 0.35448 0.35466 Eigenvalues --- 0.35482 0.35643 0.35682 0.35766 0.35887 Eigenvalues --- 0.36005 0.36236 0.36802 0.40841 0.42469 Eigenvalues --- 0.42732 0.43101 0.45195 0.46103 0.46705 Eigenvalues --- 0.46906 0.48080 0.48948 0.49157 0.49749 Eigenvalues --- 0.51363 0.51689 0.52401 0.52973 0.54469 Eigenvalues --- 0.54568 0.56480 0.57323 0.59459 0.60942 Eigenvalues --- 0.64873 0.68760 1.31933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.85397629D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96253 0.03747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 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1.79625 0.00000 -0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 -0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 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-0.00000 3.06643 D55 -2.46765 0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 -0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 -0.00000 0.00000 0.00000 2.73279 D74 -0.24571 -0.00000 -0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12202 0.00000 -0.00000 0.00000 0.00000 -0.12202 D76 2.99480 0.00000 -0.00000 0.00000 0.00000 2.99480 D77 1.21133 0.00000 -0.00000 0.00000 0.00000 1.21134 D78 -1.95504 0.00000 -0.00000 0.00000 0.00000 -1.95503 D79 -2.71493 0.00000 -0.00000 0.00000 0.00000 -2.71493 D80 0.40188 0.00000 -0.00000 0.00000 0.00000 0.40189 D81 0.00800 0.00000 -0.00000 0.00000 0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D84 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D85 -3.10033 -0.00000 -0.00000 -0.00000 -0.00000 -3.10033 D86 0.04139 -0.00000 -0.00000 -0.00000 -0.00000 0.04139 D87 0.04319 -0.00000 -0.00000 -0.00000 -0.00000 0.04319 D88 -3.09827 -0.00000 -0.00000 -0.00000 -0.00000 -3.09827 D89 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D90 0.00473 0.00000 -0.00000 0.00000 0.00000 0.00473 D91 0.00178 0.00000 -0.00000 0.00000 0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 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 0.000002 0.000004 YES Predicted change in Energy=-1.110654D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298331 7.287583 2 9 0 -1.138054 7.910589 3.752476 3 9 0 3.818695 9.714057 3.890302 4 8 0 3.131787 5.688419 4.876424 5 1 0 3.392928 5.428575 3.966928 6 7 0 5.362004 7.361403 0.982703 7 7 0 4.546644 5.968697 2.548569 8 7 0 5.013004 7.103282 3.124365 9 7 0 2.002967 7.549958 8.467925 10 7 0 -0.396946 9.351705 15.462533 11 6 0 4.776046 6.175418 1.265681 12 6 0 5.488616 7.918869 2.171545 13 6 0 4.923095 7.276428 4.564229 14 6 0 3.513663 7.003137 5.051567 15 6 0 2.371911 8.053205 4.904683 16 6 0 1.031611 7.535117 4.535059 17 6 0 0.075979 8.370241 4.094183 18 6 0 0.272284 9.802966 4.216030 19 6 0 1.549436 10.217250 4.189911 20 6 0 2.586976 9.407346 4.364591 21 6 0 3.010213 7.632040 6.282843 22 6 0 2.259043 6.940578 7.350211 23 6 0 1.041822 5.497512 8.870144 24 6 0 1.310590 6.747814 9.347475 25 6 0 0.937085 7.290387 10.666672 26 6 0 0.276720 6.508463 11.620258 27 6 0 -0.068632 7.033705 12.852563 28 6 0 0.244923 8.362050 13.155126 29 6 0 0.905556 9.152207 12.211239 30 6 0 1.246210 8.617255 10.980712 31 6 0 -0.110371 8.910293 14.432076 32 1 0 4.511027 5.444718 0.515178 33 1 0 5.902964 8.892658 2.386246 34 1 0 0.828070 6.477933 4.636206 35 1 0 -0.575451 10.420225 4.506583 36 1 0 3.610384 8.438042 6.691617 37 1 0 0.516745 4.688292 9.354600 38 1 0 0.028912 5.475497 11.404438 39 1 0 -0.579927 6.420422 13.585464 40 1 0 1.148365 10.182079 12.446457 41 1 0 1.757895 9.222412 10.243103 42 1 0 5.251697 8.282825 4.804685 43 1 0 5.584096 6.553599 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589865 7.086889 4.046099 4.788925 4.064318 7 N 5.581873 6.126673 4.044488 2.738481 1.906445 8 N 5.633504 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677282 5.379110 4.199814 5.166356 10 N 9.356828 11.821654 12.321504 11.744673 12.724113 11 C 6.830275 6.646168 4.508561 3.997276 3.125303 12 C 6.898489 6.812648 2.994238 4.224442 3.717105 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817368 3.214983 17 C 4.710568 1.342356 3.981876 4.140294 4.435284 18 C 5.629579 2.405208 3.562448 5.053946 5.379198 19 C 5.814375 3.568562 2.343610 4.846178 5.136107 20 C 5.124514 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063441 7.091481 4.511563 5.438196 24 C 2.544903 6.217066 6.698502 4.942608 5.918345 25 C 3.991265 7.245478 7.752228 6.396092 7.374556 26 C 4.710633 8.116005 9.087004 7.369070 8.333690 27 C 6.084305 9.204574 10.130041 8.698924 9.670231 28 C 6.771846 9.514530 10.021813 9.166199 10.145847 29 C 6.299675 8.790258 8.834028 8.411506 9.381957 30 C 4.983756 7.644049 7.621979 7.028216 7.998078 31 C 8.202167 10.775407 11.278857 10.592571 11.572156 32 H 7.343925 6.962237 5.486169 4.580629 3.628358 33 H 7.404247 7.239266 2.698343 4.914016 4.560560 34 H 3.022841 2.588267 4.469084 2.447070 2.850892 35 H 6.247375 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114432 9.422849 7.231054 8.163049 39 H 6.782660 9.960912 11.144150 9.495264 10.453879 40 H 7.123322 9.272146 8.975383 9.023988 9.976788 41 H 4.913297 7.227423 6.696768 6.570992 7.513782 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483344 2.898640 2.443800 3.775277 11.366479 15 C 4.980078 3.824384 3.323742 3.617467 10.991854 16 C 5.603724 4.330736 4.245943 4.051072 11.169174 17 C 6.216198 5.305015 5.188444 4.849305 11.420434 18 C 6.505450 5.979314 5.563673 5.113699 11.275431 19 C 5.742623 5.452290 4.777917 5.061772 11.472122 20 C 4.829475 4.354600 3.568261 4.541839 11.492224 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095818 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982169 8.575227 2.457228 5.387853 26 C 11.821388 10.040874 9.745070 3.741904 4.827104 27 C 13.057289 11.340516 10.975687 4.876792 3.506118 28 C 13.242119 11.693246 11.177444 5.071496 2.591436 29 C 12.212572 10.805528 10.180397 4.217098 3.508166 30 C 10.884719 9.434445 8.843248 2.833003 4.829710 31 C 14.602452 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889411 4.294804 4.493373 4.148698 11.268035 35 H 7.551655 7.062987 6.644055 5.529820 11.009380 36 H 6.067869 4.913155 4.058844 2.554946 9.686199 37 H 10.035474 8.012589 8.053841 3.344276 7.738805 38 H 11.857954 9.953871 9.800533 4.101632 5.628009 39 H 13.965013 12.177801 11.881993 5.842637 3.485584 40 H 12.535096 11.281360 10.550632 4.846352 3.489157 41 H 10.109796 8.807363 8.109432 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109476 43 H 4.152504 2.770317 2.082225 5.049820 12.329920 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558146 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483726 17 C 5.908324 5.761676 4.991182 3.821418 2.455346 18 C 6.492113 5.910995 5.304213 4.363910 2.818570 19 C 5.941257 4.987334 4.491116 3.864086 2.422902 20 C 4.984037 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385776 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288915 6.184712 5.986746 26 C 11.294783 10.882614 8.483285 7.339632 7.202430 27 C 12.588224 12.072724 9.678468 8.584248 8.376421 28 C 12.910125 12.179153 9.842123 8.843018 8.525800 29 C 11.985290 11.104999 8.839452 7.917172 7.532845 30 C 10.620929 9.802406 7.515887 6.549922 6.205117 31 C 14.307710 13.514888 11.197308 10.235468 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560446 6.962908 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004429 5.732026 5.879290 38 H 11.216931 11.001124 8.601444 7.405142 7.374349 39 H 13.435904 13.013459 10.601825 9.482849 9.313178 40 H 12.418661 11.381288 9.209827 8.389559 7.931426 41 H 9.949247 8.987077 6.786381 5.912694 5.499344 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386696 6.666196 6.162329 24 C 4.884364 5.635034 6.061663 6.220490 5.790630 25 C 6.137222 6.716040 6.954552 7.133718 6.849808 26 C 7.198884 7.755535 8.104096 8.401486 8.147730 27 C 8.404928 8.860952 9.076053 9.369880 9.205004 28 C 8.695300 9.062522 9.054525 9.247627 9.157039 29 C 7.845674 8.196723 8.046607 8.117302 8.028832 30 C 6.539382 6.989616 6.936524 6.983331 6.796687 31 C 10.057145 10.353667 10.262109 10.457774 10.434414 32 H 5.712754 6.406061 7.117414 6.712060 5.849990 33 H 5.494579 6.094565 5.990102 4.894993 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173250 38 H 7.241257 7.862670 8.394011 8.766162 8.459466 39 H 9.260099 9.711664 9.997708 10.355023 10.196837 40 H 8.343276 8.613551 8.285601 8.266357 8.245385 41 H 5.996351 6.431505 6.234557 6.137939 5.939569 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014044 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102830 4.351223 4.743597 6.085925 35 H 4.877096 5.313053 6.774167 6.362232 7.073214 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061717 6.028472 6.063864 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072759 12.192599 12.176361 11.025966 9.778857 34 H 7.005848 8.283809 8.744253 8.033609 6.708524 35 H 8.162871 9.021130 8.927845 7.947514 6.963010 36 H 6.255245 7.311948 7.287596 6.188081 4.900793 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728029 9.736731 8.631442 7.368791 43 H 8.446359 9.647108 9.872857 8.940216 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136870 5.622684 6.053740 0.000000 35 H 10.050454 8.158385 6.985639 4.186687 0.000000 36 H 8.601264 6.922395 4.898859 3.975930 5.121001 37 H 6.633199 9.729433 9.759407 5.055985 7.586253 38 H 4.580809 11.775665 11.292000 6.888577 8.508584 39 H 2.671459 14.060661 13.174305 9.059525 9.920914 40 H 2.672927 13.270476 11.201637 8.650047 8.128337 41 H 4.597317 10.792741 8.889350 6.311422 6.307688 42 H 11.037760 5.196472 2.577769 4.780638 6.213937 43 H 11.225318 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081667 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872164 10.704133 8.879256 43 H 3.184678 6.905693 8.509030 10.529492 9.356916 41 42 43 41 H 0.000000 42 H 6.531912 0.000000 43 H 6.980875 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428575374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 762 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2194 185. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 1 cycles NFock= 1 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 -0.000000755 0.000000145 -0.000000234 2 9 0.000000305 0.000001149 -0.000000238 3 9 0.000000746 -0.000000227 0.000000328 4 8 -0.000000425 -0.000000124 -0.000000108 5 1 -0.000000393 -0.000000132 -0.000000059 6 7 0.000000215 -0.000000406 0.000000163 7 7 0.000000079 -0.000000460 0.000000052 8 7 0.000000036 -0.000000440 0.000000157 9 7 0.000000062 -0.000000122 0.000000067 10 7 0.000000166 0.000000016 0.000000043 11 6 0.000000085 -0.000000395 0.000000057 12 6 0.000000139 -0.000000466 0.000000189 13 6 0.000000014 -0.000000576 0.000000128 14 6 -0.000000057 -0.000000210 0.000000008 15 6 0.000000263 0.000000130 0.000000023 16 6 0.000000148 0.000000491 -0.000000036 17 6 0.000000340 0.000000771 -0.000000045 18 6 0.000000774 0.000000775 -0.000000005 19 6 0.000000963 0.000000305 0.000000188 20 6 0.000000663 0.000000101 0.000000157 21 6 0.000000015 -0.000000181 0.000000086 22 6 -0.000000250 -0.000000055 -0.000000084 23 6 -0.000000767 0.000000189 -0.000000259 24 6 -0.000000401 0.000000041 -0.000000109 25 6 -0.000000338 0.000000058 -0.000000110 26 6 -0.000000622 0.000000180 -0.000000210 27 6 -0.000000497 0.000000153 -0.000000176 28 6 -0.000000147 0.000000054 -0.000000053 29 6 0.000000164 -0.000000056 0.000000046 30 6 0.000000031 -0.000000048 0.000000015 31 6 -0.000000200 0.000000102 -0.000000046 32 1 -0.000000155 -0.000000203 -0.000000019 33 1 0.000000570 -0.000000677 0.000000313 34 1 -0.000000169 0.000000541 -0.000000177 35 1 0.000000915 0.000000959 0.000000053 36 1 0.000000245 -0.000000383 0.000000151 37 1 -0.000000978 0.000000284 -0.000000327 38 1 -0.000000877 0.000000261 -0.000000295 39 1 -0.000000716 0.000000255 -0.000000247 40 1 0.000000422 -0.000000141 0.000000148 41 1 0.000000257 -0.000000138 0.000000095 42 1 0.000000306 -0.000000705 0.000000233 43 1 -0.000000176 -0.000000814 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001149 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000147 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 90 91 105 Trust test= 0.00D+00 RLast= 8.67D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00060 0.00259 0.00534 0.00708 0.00779 Eigenvalues --- 0.01219 0.01509 0.01603 0.01727 0.01829 Eigenvalues --- 0.01907 0.01962 0.02033 0.02093 0.02113 Eigenvalues --- 0.02119 0.02126 0.02170 0.02186 0.02198 Eigenvalues --- 0.02224 0.02234 0.02269 0.02304 0.02402 Eigenvalues --- 0.02502 0.02545 0.02581 0.02675 0.02776 Eigenvalues --- 0.03002 0.03924 0.04379 0.05225 0.05693 Eigenvalues --- 0.05821 0.05890 0.06541 0.06666 0.07558 Eigenvalues --- 0.08215 0.08408 0.09229 0.10037 0.11702 Eigenvalues --- 0.13302 0.14242 0.15788 0.15843 0.15970 Eigenvalues --- 0.16000 0.16005 0.16015 0.16052 0.16066 Eigenvalues --- 0.16406 0.17695 0.19437 0.20469 0.21127 Eigenvalues --- 0.22065 0.22618 0.22700 0.23011 0.23895 Eigenvalues --- 0.24074 0.24164 0.24424 0.24619 0.25014 Eigenvalues --- 0.25098 0.25856 0.26451 0.27098 0.28286 Eigenvalues --- 0.29378 0.30516 0.30881 0.31999 0.32758 Eigenvalues --- 0.33270 0.34270 0.34464 0.34916 0.35063 Eigenvalues --- 0.35318 0.35362 0.35377 0.35451 0.35475 Eigenvalues --- 0.35508 0.35634 0.35711 0.35762 0.35897 Eigenvalues --- 0.36005 0.36228 0.36653 0.40938 0.42400 Eigenvalues --- 0.42737 0.43944 0.45136 0.46123 0.46583 Eigenvalues --- 0.46911 0.48096 0.48949 0.49124 0.49940 Eigenvalues --- 0.51256 0.51567 0.52386 0.52989 0.54572 Eigenvalues --- 0.54840 0.56506 0.57621 0.59506 0.62255 Eigenvalues --- 0.64880 0.68345 1.32375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.12436781D-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= 5.99708269D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010790 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 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53668 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78055 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61603 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04835 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00001 0.00001 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 0.00000 0.00000 2.15438 A47 1.93370 -0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93570 -0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 -0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93504 A53 2.10160 0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 0.00000 0.00000 0.00000 0.00000 2.24654 A55 1.99235 -0.00000 0.00000 0.00000 0.00000 1.99235 A56 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 0.00000 0.00000 0.00000 2.10932 A62 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09058 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01157 D2 3.12971 -0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D4 3.13526 0.00000 0.00000 0.00002 0.00002 3.13528 D5 -0.80114 0.00000 0.00000 0.00002 0.00002 -0.80112 D6 1.75660 -0.00000 0.00000 0.00002 0.00002 1.75663 D7 2.97809 0.00000 0.00000 0.00002 0.00002 2.97811 D8 -0.00872 0.00000 0.00000 -0.00000 -0.00000 -0.00872 D9 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00000 -0.00000 -3.12449 D12 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D13 3.12697 0.00000 0.00000 -0.00001 -0.00001 3.12697 D14 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 -0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 -0.00000 0.00000 0.00001 0.00001 -3.13026 D19 0.00368 -0.00000 0.00000 0.00001 0.00001 0.00369 D20 -0.88752 -0.00000 0.00000 -0.00002 -0.00002 -0.88755 D21 -3.03920 -0.00000 0.00000 -0.00002 -0.00002 -3.03922 D22 1.17155 -0.00000 0.00000 -0.00002 -0.00002 1.17153 D23 2.23417 -0.00000 0.00000 -0.00003 -0.00003 2.23414 D24 0.08250 -0.00000 0.00000 -0.00003 -0.00003 0.08247 D25 -1.98994 -0.00000 0.00000 -0.00003 -0.00003 -1.98997 D26 -0.00917 0.00000 0.00000 -0.00000 -0.00000 -0.00918 D27 -3.12878 0.00000 0.00000 -0.00000 -0.00000 -3.12878 D28 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D29 -3.13917 -0.00000 0.00000 -0.00001 -0.00001 -3.13919 D30 1.14014 -0.00000 0.00000 -0.00001 -0.00001 1.14013 D31 -1.37352 -0.00000 0.00000 -0.00001 -0.00001 -1.37353 D32 -2.68108 -0.00000 0.00000 -0.00001 -0.00001 -2.68110 D33 -3.03255 -0.00000 0.00000 -0.00001 -0.00001 -3.03256 D34 0.73698 -0.00000 0.00000 -0.00001 -0.00001 0.73697 D35 -0.57059 -0.00000 0.00000 -0.00001 -0.00001 -0.57060 D36 -0.93417 -0.00000 0.00000 -0.00001 -0.00001 -0.93418 D37 2.83536 -0.00000 0.00000 -0.00001 -0.00001 2.83535 D38 1.52780 -0.00000 0.00000 -0.00001 -0.00001 1.52779 D39 -0.04783 -0.00000 0.00000 -0.00001 -0.00001 -0.04784 D40 -2.56729 -0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 0.00001 0.00001 0.09724 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 0.00001 0.00001 -2.35269 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00001 -0.00001 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08181 0.00000 0.00000 0.00000 0.00000 0.08181 D54 3.06643 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 0.00001 0.00001 -2.46765 D56 0.51697 -0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 -0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92829 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 0.00000 -0.00001 -0.00001 2.73278 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12202 -0.00000 0.00000 -0.00004 -0.00004 -0.12205 D76 2.99480 -0.00000 0.00000 -0.00004 -0.00004 2.99476 D77 1.21134 -0.00000 0.00000 -0.00004 -0.00004 1.21130 D78 -1.95503 -0.00000 0.00000 -0.00004 -0.00004 -1.95507 D79 -2.71493 -0.00000 0.00000 -0.00003 -0.00003 -2.71496 D80 0.40189 -0.00000 0.00000 -0.00003 -0.00003 0.40185 D81 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13544 0.00000 0.00000 0.00002 0.00002 -3.13542 D83 -3.13827 -0.00000 0.00000 -0.00002 -0.00002 -3.13829 D84 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D85 -3.10033 0.00000 0.00000 -0.00012 -0.00012 -3.10045 D86 0.04139 -0.00000 0.00000 -0.00013 -0.00013 0.04126 D87 0.04319 -0.00000 0.00000 -0.00014 -0.00014 0.04305 D88 -3.09827 -0.00000 0.00000 -0.00015 -0.00015 -3.09842 D89 -3.13969 -0.00000 0.00000 -0.00002 -0.00002 -3.13970 D90 0.00473 -0.00000 0.00000 -0.00002 -0.00002 0.00470 D91 0.00178 -0.00000 0.00000 -0.00001 -0.00001 0.00177 D92 -3.13699 0.00000 0.00000 -0.00002 -0.00002 -3.13701 D93 3.14023 0.00000 0.00000 0.00002 0.00002 3.14025 D94 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00083 D95 -0.00124 0.00000 0.00000 0.00001 0.00001 -0.00123 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14088 D97 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 0.00001 0.00001 3.13768 D100 -0.00248 -0.00000 0.00000 0.00001 0.00001 -0.00247 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D103 3.14011 -0.00000 0.00000 0.00001 0.00001 3.14011 D104 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000600 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.254515D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674371 5.298361 7.287567 2 9 0 -1.138065 7.910490 3.752370 3 9 0 3.818635 9.714079 3.890274 4 8 0 3.131804 5.688438 4.876439 5 1 0 3.392986 5.428575 3.966959 6 7 0 5.362044 7.361395 0.982736 7 7 0 4.546735 5.968685 2.548625 8 7 0 5.013029 7.103309 3.124400 9 7 0 2.002923 7.549983 8.467916 10 7 0 -0.396778 9.351649 15.462617 11 6 0 4.776145 6.175387 1.265735 12 6 0 5.488609 7.918898 2.171566 13 6 0 4.923081 7.276486 4.564257 14 6 0 3.513646 7.003167 5.051572 15 6 0 2.371870 8.053207 4.904655 16 6 0 1.031590 7.535081 4.535008 17 6 0 0.075947 8.370176 4.094101 18 6 0 0.272214 9.802908 4.215935 19 6 0 1.549357 10.217219 4.189838 20 6 0 2.586915 9.407345 4.364548 21 6 0 3.010158 7.632075 6.282830 22 6 0 2.258993 6.940608 7.350198 23 6 0 1.041778 5.497537 8.870131 24 6 0 1.310550 6.747837 9.347465 25 6 0 0.937069 7.290399 10.666674 26 6 0 0.276579 6.508515 11.620207 27 6 0 -0.068729 7.033741 12.852531 28 6 0 0.244994 8.362030 13.155167 29 6 0 0.905745 9.152149 12.211329 30 6 0 1.246353 8.617214 10.980783 31 6 0 -0.110248 8.910254 14.432140 32 1 0 4.511176 5.444652 0.515246 33 1 0 5.902904 8.892714 2.386247 34 1 0 0.828074 6.477893 4.636160 35 1 0 -0.575541 10.420151 4.506464 36 1 0 3.610305 8.438095 6.691604 37 1 0 0.516717 4.688309 9.354593 38 1 0 0.028633 5.475595 11.404327 39 1 0 -0.580120 6.420489 13.585391 40 1 0 1.148682 10.181978 12.446604 41 1 0 1.758130 9.222341 10.243214 42 1 0 5.251651 8.282897 4.804699 43 1 0 5.584091 6.553686 5.049876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218298 0.000000 3 F 5.969759 5.276440 0.000000 4 O 2.844258 4.942958 4.201195 0.000000 5 H 3.741260 5.170723 4.307272 0.981274 0.000000 6 N 7.589857 7.086875 4.046111 4.788912 4.064304 7 N 5.581880 6.126710 4.044518 2.738483 1.906444 8 N 5.633509 6.235531 2.971407 2.934366 2.477736 9 N 2.563391 5.677336 5.379119 4.199813 5.166358 10 N 9.356829 11.821858 12.321533 11.744666 12.724110 11 C 6.830273 6.646188 4.508589 3.997269 3.125295 12 C 6.898484 6.812623 2.994235 4.224432 3.717093 13 C 4.677981 6.148058 2.759695 2.414130 2.472393 14 C 3.359906 4.914222 2.964907 1.380213 1.915798 15 C 3.708631 3.696996 2.424993 2.484035 2.968273 16 C 3.604534 2.336848 3.596015 2.817369 3.215002 17 C 4.710544 1.342356 3.981875 4.140294 4.435304 18 C 5.629557 2.405208 3.562449 5.053948 5.379218 19 C 5.814354 3.568559 2.343611 4.846176 5.136122 20 C 5.124502 4.060888 1.355048 3.793311 4.079024 21 C 2.870547 4.867083 3.273025 2.402177 3.219507 22 C 1.744328 5.042325 4.700606 2.906753 3.875370 23 C 1.715912 6.063459 7.091483 4.511566 5.438201 24 C 2.544903 6.217119 6.698509 4.942608 5.918348 25 C 3.991265 7.245570 7.752241 6.396089 7.374557 26 C 4.710634 8.116010 9.087005 7.369074 8.333695 27 C 6.084305 9.204624 10.130047 8.698925 9.670234 28 C 6.771847 9.514690 10.021835 9.166193 10.145845 29 C 6.299675 8.790498 8.834062 8.411495 9.381952 30 C 4.983756 7.644270 7.622012 7.028205 7.998073 31 C 8.202168 10.775593 11.278882 10.592564 11.572154 32 H 7.343922 6.962274 5.486203 4.580623 3.628351 33 H 7.404242 7.239220 2.698317 4.914004 4.560548 34 H 3.022825 2.588267 4.469083 2.447069 2.850907 35 H 6.247349 2.680202 4.492995 6.022491 6.399695 36 H 3.736434 5.609321 3.085285 3.329325 4.065481 37 H 2.446410 6.671256 8.125257 5.281363 6.152034 38 H 4.437069 8.114330 9.422836 7.231065 8.163059 39 H 6.782661 9.960909 11.144149 9.495268 10.453885 40 H 7.123323 9.272463 8.975431 9.023972 9.976779 41 H 4.913297 7.227721 6.696815 6.570976 7.513774 42 H 5.279111 6.486490 2.222159 3.351136 3.507648 43 H 4.676431 6.979386 3.801262 2.606232 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633965 6.149261 0.000000 10 N 15.709618 14.235658 13.658427 7.611203 0.000000 11 C 1.352768 1.319531 2.090883 7.839112 15.440183 12 C 1.319146 2.198325 1.341364 7.206256 14.606252 13 C 3.609320 2.432026 1.453021 4.882691 12.303717 14 C 4.483339 2.898650 2.443801 3.775274 11.366470 15 C 4.980080 3.824415 3.323753 3.617483 10.991903 16 C 5.603716 4.330769 4.245950 4.051107 11.169279 17 C 6.216192 5.305054 5.188453 4.849351 11.420591 18 C 6.505454 5.979358 5.563687 5.113742 11.275595 19 C 5.742632 5.452330 4.777931 5.061800 11.472236 20 C 4.829483 4.354636 3.568274 4.541857 11.492287 21 C 5.804793 4.367175 3.777136 2.407460 9.941461 22 C 7.095813 5.406802 5.046638 1.298538 8.870038 23 C 9.184207 7.243490 7.166781 2.301763 7.770746 24 C 9.314492 7.569954 7.249914 1.377109 6.862207 25 C 10.647258 8.982168 8.575217 2.457227 5.387854 26 C 11.821385 10.040879 9.745074 3.741906 4.827104 27 C 13.057285 11.340518 10.975684 4.876792 3.506118 28 C 13.242112 11.693238 11.177424 5.071495 2.591437 29 C 12.212564 10.805513 10.180364 4.217094 3.508167 30 C 10.884711 9.434433 8.843218 2.832999 4.829711 31 C 14.602445 13.098025 12.545038 6.472078 1.157071 32 H 2.148587 2.100120 3.132201 8.600506 16.210384 33 H 2.146465 3.227306 2.130427 7.348433 14.521985 34 H 5.889395 4.294827 4.493374 4.148735 11.268137 35 H 7.551659 7.063030 6.644069 5.529868 11.009584 36 H 6.067870 4.913163 4.058846 2.554937 9.686174 37 H 10.035466 8.012591 8.053840 3.344276 7.738810 38 H 11.857954 9.953886 9.800553 4.101636 5.628009 39 H 13.965011 12.177807 11.881998 5.842639 3.485583 40 H 12.535086 11.281338 10.550586 4.846348 3.489159 41 H 10.109786 8.807344 8.109388 2.451202 5.648231 42 H 3.933033 3.307922 2.066826 4.950813 12.109427 43 H 4.152509 2.770305 2.082223 5.049789 12.329824 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541159 0.000000 14 C 4.075743 3.610190 1.516141 0.000000 15 C 4.748525 4.147515 2.688465 1.558147 0.000000 16 C 5.153504 5.059465 3.900183 2.590439 1.483726 17 C 5.908351 5.761658 4.991183 3.821418 2.455347 18 C 6.492148 5.910983 5.304215 4.363911 2.818571 19 C 5.941292 4.987325 4.491115 3.864085 2.422899 20 C 4.984067 3.929946 3.168299 2.666628 1.473652 21 C 5.514698 4.809103 2.595998 1.471401 1.576112 22 C 6.628900 6.181077 3.869321 2.619495 2.689108 23 C 8.498930 8.396908 6.063804 4.791498 4.901591 24 C 8.812061 8.385768 6.017386 4.834618 4.750679 25 C 10.215645 9.658074 7.288894 6.184709 5.986768 26 C 11.294785 10.882613 8.483289 7.339636 7.202427 27 C 12.588226 12.072718 9.678459 8.584248 8.376429 28 C 12.910125 12.179136 9.842085 8.843011 8.525838 29 C 11.985289 11.104972 8.839390 7.917159 7.532907 30 C 10.620928 9.802382 7.515829 6.549909 6.205177 31 C 14.307709 13.514868 11.197263 10.235460 9.882733 32 H 1.080469 3.133794 4.463157 4.899213 5.536072 33 H 3.147857 1.079836 2.883743 4.047579 4.417618 34 H 5.199860 5.465465 4.172769 2.767811 2.221939 35 H 7.560482 6.962897 6.334099 5.356713 3.801080 36 H 5.993254 4.922229 2.756506 2.181300 2.207951 37 H 9.261952 9.314091 7.004428 5.732028 5.879292 38 H 11.216935 11.001134 8.601476 7.405153 7.374319 39 H 13.435906 13.013459 10.601830 9.482853 9.313173 40 H 12.418659 11.381252 9.209743 8.389541 7.931510 41 H 9.949245 8.987043 6.786296 5.912675 5.499433 42 H 4.146320 2.668713 1.085649 2.172398 2.890655 43 H 3.887880 3.187097 1.093252 2.118673 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412778 1.451235 0.000000 19 C 2.753377 2.364671 1.342918 0.000000 20 C 2.439972 2.730168 2.352954 1.327760 0.000000 21 C 2.641783 3.734290 4.059669 3.632840 2.647740 22 C 3.128132 4.172711 4.686540 4.607347 3.886700 23 C 4.790092 5.656443 6.386704 6.666197 6.162331 24 C 4.884395 5.635074 6.061700 6.220511 5.790644 25 C 6.137273 6.716112 6.954621 7.133763 6.849835 26 C 7.198884 7.755534 8.104091 8.401478 8.147727 27 C 8.404953 8.860987 9.076085 9.369898 9.205015 28 C 8.695384 9.062646 9.054652 9.247713 9.157088 29 C 7.845805 8.196916 8.046812 8.117446 8.028913 30 C 6.539507 6.989797 6.936713 6.983464 6.796763 31 C 10.057241 10.353810 10.262258 10.457877 10.434471 32 H 5.712784 6.406102 7.117464 6.712108 5.850029 33 H 5.494546 6.094525 5.990065 4.894959 3.895421 34 H 1.081341 2.107192 3.397248 3.834321 3.427680 35 H 3.302622 2.190177 1.088156 2.157921 3.323709 36 H 3.480820 4.386721 4.374300 3.697516 2.720655 37 H 5.621175 6.436086 7.254289 7.636091 7.173254 38 H 7.241198 7.862585 8.393923 8.766097 8.459430 39 H 9.260095 9.711657 9.997696 10.355011 10.196831 40 H 8.343448 8.613808 8.285880 8.266557 8.245496 41 H 5.996526 6.431758 6.234830 6.138138 5.939683 42 H 4.294284 5.224985 5.239453 4.222161 2.925566 43 H 4.685455 5.878162 6.282431 5.517266 4.194772 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861330 3.587317 2.540253 1.474507 0.000000 26 C 6.101020 4.727541 3.028288 2.508331 1.398862 27 C 7.280009 5.975168 4.410517 3.777517 2.419809 28 C 7.443654 6.306686 5.215526 4.270786 2.796419 29 C 6.471962 5.509336 4.953615 3.761157 2.419309 30 C 5.113929 4.125238 3.772146 2.483227 1.398127 31 C 8.819407 7.723128 6.626443 5.705140 4.230784 32 H 6.348456 7.350291 9.046746 9.484218 10.919364 33 H 5.014035 6.459847 8.786269 8.610968 9.787359 34 H 2.967347 3.102844 4.351239 4.743633 6.085979 35 H 4.877098 5.313062 6.774175 6.362274 7.073296 36 H 1.084869 2.121853 4.471039 3.898647 4.925909 37 H 4.931403 3.482237 1.079464 2.207233 2.944338 38 H 6.306317 4.853527 2.729303 2.737259 2.159375 39 H 8.227116 6.870860 5.071102 4.652075 3.402575 40 H 6.925259 6.141060 5.894622 4.628627 3.402082 41 H 4.447602 3.718428 4.033941 2.669432 2.141462 42 H 2.762740 4.151784 6.481435 6.206885 7.345980 43 H 3.050939 4.061708 6.028466 6.063838 7.327072 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454130 3.719960 32 H 11.932467 13.255540 13.655731 12.788394 11.412786 33 H 11.072757 12.192591 12.176338 11.025931 9.778825 34 H 7.005855 8.283838 8.744337 8.033733 6.708643 35 H 8.162864 9.021168 8.928001 7.947767 6.963239 36 H 6.255249 7.311944 7.287575 6.188044 4.900756 37 H 2.916132 4.251984 5.292865 5.313958 4.314297 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622698 9.728024 9.736693 8.631378 7.368731 43 H 8.446359 9.647085 9.872781 8.940098 7.632154 31 32 33 34 35 31 C 0.000000 32 H 15.068108 0.000000 33 H 13.463351 4.162533 0.000000 34 H 10.136964 5.622700 6.053707 0.000000 35 H 10.050638 8.158437 6.985602 4.186688 0.000000 36 H 8.601241 6.922403 4.898856 3.975935 5.121005 37 H 6.633203 9.729430 9.759399 5.056003 7.586264 38 H 4.580809 11.775663 11.292012 6.888526 8.508477 39 H 2.671459 14.060663 13.174305 9.059527 9.920899 40 H 2.672927 13.270491 11.201589 8.650207 8.128684 41 H 4.597318 10.792755 8.889304 6.311581 6.308017 42 H 11.037715 5.196473 2.577773 4.780636 6.213933 43 H 11.225230 4.789986 3.559159 4.774579 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542806 0.000000 38 H 6.619255 2.249324 0.000000 39 H 8.315930 4.701399 2.453659 0.000000 40 H 6.497749 6.335638 4.948827 4.293529 0.000000 41 H 4.081608 4.784161 4.286892 4.948529 2.479366 42 H 2.505697 7.486134 8.872201 10.704143 8.879166 43 H 3.184667 6.905686 8.509080 10.529495 9.356759 41 42 43 41 H 0.000000 42 H 6.531822 0.000000 43 H 6.980720 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183495 0.0636778 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2405272195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000031 -0.000039 0.000024 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1931 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2404 1988. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000918 -0.000000018 -0.000000047 2 9 -0.000000217 0.000000939 -0.000000245 3 9 0.000000360 -0.000000135 0.000000327 4 8 -0.000000151 -0.000000379 -0.000000771 5 1 -0.000000644 0.000000603 0.000000968 6 7 0.000000435 -0.000000009 -0.000000167 7 7 -0.000000300 -0.000000523 -0.000000402 8 7 -0.000000225 -0.000000356 -0.000000615 9 7 -0.000000160 -0.000000060 -0.000000076 10 7 0.000000148 -0.000000226 -0.000000841 11 6 -0.000000248 -0.000000746 0.000000862 12 6 0.000000674 -0.000000756 0.000000627 13 6 0.000000262 -0.000000559 0.000000533 14 6 -0.000000393 -0.000000323 -0.000000119 15 6 0.000000735 -0.000000167 -0.000000405 16 6 -0.000000019 0.000000810 -0.000000063 17 6 0.000000768 0.000000641 0.000000002 18 6 0.000000936 0.000000451 0.000000107 19 6 0.000001043 0.000001249 -0.000000150 20 6 0.000000816 -0.000000423 0.000000423 21 6 0.000000058 -0.000000362 0.000000082 22 6 0.000000244 0.000000125 -0.000000149 23 6 -0.000000542 0.000000310 -0.000000473 24 6 -0.000000354 -0.000000161 0.000000105 25 6 -0.000000164 0.000000229 0.000000029 26 6 -0.000000486 0.000000126 -0.000000523 27 6 -0.000000568 0.000000390 0.000000170 28 6 -0.000000199 -0.000000118 0.000000056 29 6 0.000000180 0.000000263 0.000000224 30 6 -0.000000005 -0.000000429 -0.000000054 31 6 -0.000000302 0.000000304 0.000000574 32 1 -0.000000240 -0.000000052 -0.000000041 33 1 0.000000539 -0.000000701 0.000000414 34 1 -0.000000153 0.000000565 -0.000000163 35 1 0.000000832 0.000001044 0.000000135 36 1 0.000000165 -0.000000388 0.000000149 37 1 -0.000000998 0.000000256 -0.000000365 38 1 -0.000000889 0.000000226 -0.000000235 39 1 -0.000000670 0.000000249 -0.000000297 40 1 0.000000298 -0.000000181 0.000000072 41 1 0.000000198 -0.000000066 0.000000039 42 1 0.000000255 -0.000000799 0.000000246 43 1 -0.000000103 -0.000000844 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001230 RMS 0.000000182 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 90 91 106 DE= 1.03D-10 DEPred=-1.25D-10 R=-8.19D-01 Trust test=-8.19D-01 RLast= 3.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00054 0.00266 0.00387 0.00681 0.00783 Eigenvalues --- 0.01234 0.01526 0.01631 0.01697 0.01830 Eigenvalues --- 0.01910 0.01967 0.02028 0.02082 0.02117 Eigenvalues --- 0.02123 0.02168 0.02174 0.02186 0.02199 Eigenvalues --- 0.02224 0.02234 0.02271 0.02304 0.02398 Eigenvalues --- 0.02494 0.02548 0.02579 0.02661 0.02768 Eigenvalues --- 0.02953 0.03920 0.04410 0.05244 0.05704 Eigenvalues --- 0.05815 0.05883 0.06513 0.06669 0.07517 Eigenvalues --- 0.08213 0.08493 0.09254 0.10209 0.11970 Eigenvalues --- 0.13184 0.14260 0.15747 0.15792 0.15971 Eigenvalues --- 0.16000 0.16005 0.16016 0.16052 0.16065 Eigenvalues --- 0.16383 0.17751 0.19427 0.20746 0.21116 Eigenvalues --- 0.22033 0.22560 0.22706 0.23009 0.23932 Eigenvalues --- 0.24078 0.24145 0.24416 0.24535 0.24994 Eigenvalues --- 0.25094 0.25832 0.26383 0.27090 0.28286 Eigenvalues --- 0.29385 0.30566 0.30804 0.31958 0.32807 Eigenvalues --- 0.33204 0.34380 0.34770 0.34961 0.35092 Eigenvalues --- 0.35339 0.35370 0.35430 0.35454 0.35475 Eigenvalues --- 0.35515 0.35643 0.35713 0.35742 0.35888 Eigenvalues --- 0.36017 0.36223 0.37271 0.40929 0.42361 Eigenvalues --- 0.42733 0.43215 0.44983 0.46109 0.46695 Eigenvalues --- 0.46919 0.48101 0.48965 0.49089 0.49768 Eigenvalues --- 0.51330 0.51616 0.52410 0.53069 0.54572 Eigenvalues --- 0.54616 0.56499 0.57243 0.59515 0.60890 Eigenvalues --- 0.64880 0.69859 1.31855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.36629928D-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: 0.33775 0.66225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78055 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80384 R24 2.78480 0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 0.00000 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0.00000 0.00000 0.00000 3.06643 D55 -2.46765 -0.00000 -0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 -0.00000 0.00000 -0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 0.00000 -2.04749 D59 -0.19822 0.00000 0.00000 -0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 -0.00000 0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 -0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92829 -0.00000 -0.00000 0.00000 0.00000 2.92829 D67 -2.83188 -0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 0.00000 -0.00000 0.50987 D69 0.50106 0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 -0.00000 0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 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0.00472 D91 0.00177 0.00000 0.00001 -0.00000 0.00001 0.00178 D92 -3.13701 -0.00000 0.00001 0.00000 0.00001 -3.13700 D93 3.14025 -0.00000 -0.00001 0.00000 -0.00001 3.14024 D94 -0.00083 -0.00000 -0.00001 0.00000 -0.00001 -0.00084 D95 -0.00123 -0.00000 -0.00001 0.00000 -0.00001 -0.00124 D96 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13768 0.00000 -0.00001 -0.00000 -0.00001 3.13767 D100 -0.00247 0.00000 -0.00000 -0.00000 -0.00001 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D103 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00001 0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D108 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-7.210940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674340 5.298368 7.287553 2 9 0 -1.138056 7.910552 3.752370 3 9 0 3.818669 9.714076 3.890294 4 8 0 3.131783 5.688436 4.876432 5 1 0 3.392968 5.428572 3.966954 6 7 0 5.362032 7.361381 0.982735 7 7 0 4.546733 5.968664 2.548623 8 7 0 5.013026 7.103288 3.124400 9 7 0 2.002931 7.549976 8.467918 10 7 0 -0.396800 9.351649 15.462608 11 6 0 4.776137 6.175370 1.265733 12 6 0 5.488601 7.918881 2.171567 13 6 0 4.923081 7.276461 4.564258 14 6 0 3.513643 7.003159 5.051571 15 6 0 2.371882 8.053214 4.904657 16 6 0 1.031595 7.535109 4.535007 17 6 0 0.075964 8.370220 4.094105 18 6 0 0.272250 9.802948 4.215948 19 6 0 1.549398 10.217244 4.189854 20 6 0 2.586944 9.407354 4.364561 21 6 0 3.010163 7.632067 6.282831 22 6 0 2.258989 6.940604 7.350196 23 6 0 1.041752 5.497543 8.870120 24 6 0 1.310546 6.747834 9.347464 25 6 0 0.937070 7.290394 10.666674 26 6 0 0.276679 6.508477 11.620248 27 6 0 -0.068635 7.033703 12.852570 28 6 0 0.244985 8.362027 13.155163 29 6 0 0.905642 9.152177 12.211287 30 6 0 1.246257 8.617241 10.980743 31 6 0 -0.110264 8.910252 14.432133 32 1 0 4.511167 5.444638 0.515243 33 1 0 5.902894 8.892697 2.386250 34 1 0 0.828065 6.477922 4.636151 35 1 0 -0.575498 10.420200 4.506480 36 1 0 3.610319 8.438079 6.691610 37 1 0 0.516667 4.688324 9.354572 38 1 0 0.028821 5.475528 11.404404 39 1 0 -0.579950 6.420426 13.585462 40 1 0 1.148501 10.182032 12.446529 41 1 0 1.757961 9.222393 10.243144 42 1 0 5.251665 8.282866 4.804703 43 1 0 5.584083 6.553651 5.049873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218294 0.000000 3 F 5.969757 5.276442 0.000000 4 O 2.844258 4.942958 4.201197 0.000000 5 H 3.741259 5.170729 4.307277 0.981273 0.000000 6 N 7.589851 7.086862 4.046114 4.788907 4.064299 7 N 5.581882 6.126725 4.044535 2.738486 1.906446 8 N 5.633508 6.235530 2.971413 2.934365 2.477733 9 N 2.563391 5.677341 5.379115 4.199811 5.166356 10 N 9.356828 11.821839 12.321525 11.744665 12.724108 11 C 6.830271 6.646194 4.508603 3.997268 3.125293 12 C 6.898478 6.812605 2.994231 4.224426 3.717087 13 C 4.677982 6.148058 2.759696 2.414130 2.472390 14 C 3.359906 4.914223 2.964907 1.380213 1.915797 15 C 3.708630 3.696996 2.424992 2.484034 2.968274 16 C 3.604531 2.336849 3.596016 2.817368 3.215006 17 C 4.710541 1.342356 3.981875 4.140294 4.435310 18 C 5.629552 2.405208 3.562449 5.053947 5.379223 19 C 5.814352 3.568561 2.343610 4.846177 5.136128 20 C 5.124500 4.060888 1.355048 3.793311 4.079028 21 C 2.870547 4.867084 3.273022 2.402176 3.219506 22 C 1.744328 5.042327 4.700603 2.906752 3.875368 23 C 1.715912 6.063459 7.091479 4.511564 5.438199 24 C 2.544902 6.217124 6.698505 4.942606 5.918346 25 C 3.991264 7.245574 7.752236 6.396088 7.374555 26 C 4.710633 8.116082 9.087010 7.369067 8.333688 27 C 6.084305 9.204682 10.130050 8.698920 9.670228 28 C 6.771846 9.514681 10.021829 9.166192 10.145843 29 C 6.299674 8.790427 8.834046 8.411498 9.381954 30 C 4.983756 7.644196 7.621996 7.028209 7.998075 31 C 8.202167 10.775578 11.278875 10.592563 11.572152 32 H 7.343921 6.962287 5.486221 4.580623 3.628352 33 H 7.404232 7.239189 2.698297 4.913995 4.560539 34 H 3.022824 2.588267 4.469083 2.447068 2.850910 35 H 6.247344 2.680203 4.492995 6.022490 6.399700 36 H 3.736436 5.609320 3.085279 3.329324 4.065479 37 H 2.446410 6.671246 8.125252 5.281363 6.152032 38 H 4.437069 8.114466 9.422849 7.231053 8.163048 39 H 6.782661 9.961006 11.144158 9.495260 10.453877 40 H 7.123322 9.272344 8.975407 9.023978 9.976783 41 H 4.913296 7.227585 6.696788 6.570984 7.513780 42 H 5.279113 6.486490 2.222156 3.351136 3.507645 43 H 4.676435 6.979387 3.801262 2.606233 2.690632 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206528 6.633968 6.149260 0.000000 10 N 15.709616 14.235663 13.658430 7.611203 0.000000 11 C 1.352769 1.319530 2.090883 7.839112 15.440184 12 C 1.319146 2.198325 1.341363 7.206250 14.606250 13 C 3.609320 2.432026 1.453021 4.882690 12.303722 14 C 4.483334 2.898655 2.443801 3.775274 11.366471 15 C 4.980071 3.824425 3.323751 3.617486 10.991899 16 C 5.603704 4.330781 4.245948 4.051112 11.169270 17 C 6.216180 5.305069 5.188452 4.849355 11.420577 18 C 6.505444 5.979374 5.563687 5.113745 11.275578 19 C 5.742626 5.452347 4.777933 5.061802 11.472224 20 C 4.829478 4.354651 3.568276 4.541857 11.492279 21 C 5.804789 4.367180 3.777136 2.407460 9.941462 22 C 7.095808 5.406805 5.046637 1.298538 8.870038 23 C 9.184201 7.243491 7.166780 2.301763 7.770744 24 C 9.314487 7.569957 7.249912 1.377109 6.862206 25 C 10.647253 8.982170 8.575216 2.457228 5.387853 26 C 11.821377 10.040873 9.745061 3.741904 4.827103 27 C 13.057278 11.340514 10.975674 4.876791 3.506117 28 C 13.242110 11.693242 11.177426 5.071495 2.591436 29 C 12.212565 10.805525 10.180377 4.217096 3.508166 30 C 10.884712 9.434445 8.843231 2.833002 4.829711 31 C 14.602443 13.098029 12.545041 6.472079 1.157070 32 H 2.148587 2.100120 3.132201 8.600508 16.210385 33 H 2.146465 3.227306 2.130426 7.348422 14.521981 34 H 5.889381 4.294835 4.493370 4.148741 11.268131 35 H 7.551649 7.063046 6.644069 5.529871 11.009563 36 H 6.067868 4.913167 4.058847 2.554936 9.686177 37 H 10.035459 8.012593 8.053840 3.344276 7.738806 38 H 11.857941 9.953872 9.800529 4.101633 5.628008 39 H 13.965001 12.177798 11.881982 5.842637 3.485583 40 H 12.535090 11.281356 10.550607 4.846351 3.489158 41 H 10.109790 8.807363 8.109413 2.451207 5.648230 42 H 3.933034 3.307923 2.066827 4.950813 12.109434 43 H 4.152511 2.770298 2.082223 5.049787 12.329834 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075744 3.610184 1.516141 0.000000 15 C 4.748527 4.147502 2.688464 1.558146 0.000000 16 C 5.153507 5.059450 3.900182 2.590439 1.483726 17 C 5.908356 5.761641 4.991183 3.821418 2.455346 18 C 6.492156 5.910967 5.304215 4.363911 2.818571 19 C 5.941303 4.987312 4.491117 3.864086 2.422901 20 C 4.984076 3.929935 3.168300 2.666628 1.473652 21 C 5.514699 4.809097 2.595998 1.471401 1.576113 22 C 6.628899 6.181070 3.869321 2.619494 2.689109 23 C 8.498928 8.396902 6.063804 4.791497 4.901591 24 C 8.812060 8.385761 6.017385 4.834617 4.750682 25 C 10.215645 9.658068 7.288893 6.184709 5.986770 26 C 11.294780 10.882599 8.483269 7.339630 7.202447 27 C 12.588222 12.072707 9.678445 8.584244 8.376446 28 C 12.910126 12.179133 9.842088 8.843012 8.525837 29 C 11.985294 11.104977 8.839411 7.917164 7.532889 30 C 10.620932 9.802386 7.515851 6.549915 6.205157 31 C 14.307711 13.514866 11.197268 10.235461 9.882730 32 H 1.080469 3.133794 4.463157 4.899215 5.536079 33 H 3.147857 1.079836 2.883742 4.047568 4.417596 34 H 5.199858 5.465449 4.172768 2.767811 2.221938 35 H 7.560490 6.962881 6.334099 5.356712 3.801080 36 H 5.993256 4.922225 2.756506 2.181300 2.207951 37 H 9.261949 9.314086 7.004431 5.732028 5.879290 38 H 11.216926 11.001112 8.601439 7.405143 7.374355 39 H 13.435901 13.013442 10.601805 9.482847 9.313199 40 H 12.418667 11.381264 9.209778 8.389550 7.931479 41 H 9.949253 8.987056 6.786338 5.912686 5.499392 42 H 4.146321 2.668714 1.085649 2.172398 2.890654 43 H 3.887877 3.187102 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412778 1.451235 0.000000 19 C 2.753379 2.364672 1.342918 0.000000 20 C 2.439971 2.730167 2.352953 1.327760 0.000000 21 C 2.641784 3.734290 4.059668 3.632841 2.647739 22 C 3.128134 4.172713 4.686539 4.607347 3.886699 23 C 4.790092 5.656442 6.386701 6.666196 6.162329 24 C 4.884400 5.635079 6.061702 6.220514 5.790644 25 C 6.137277 6.716115 6.954623 7.133764 6.849835 26 C 7.198925 7.755592 8.104148 8.401519 8.147749 27 C 8.404985 8.861033 9.076131 9.369931 9.205032 28 C 8.695381 9.062638 9.054643 9.247707 9.157083 29 C 7.845767 8.196857 8.046746 8.117399 8.028886 30 C 6.539465 6.989735 6.936645 6.983414 6.796734 31 C 10.057235 10.353799 10.262244 10.457867 10.434465 32 H 5.712792 6.406115 7.117479 6.712125 5.850042 33 H 5.494520 6.094495 5.990034 4.894930 3.895396 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302622 2.190177 1.088156 2.157921 3.323708 36 H 3.480820 4.386719 4.374297 3.697513 2.720652 37 H 5.621170 6.436077 7.254279 7.636085 7.173249 38 H 7.241274 7.862693 8.394029 8.766171 8.459471 39 H 9.260148 9.711734 9.997774 10.355066 10.196861 40 H 8.343384 8.613710 8.285770 8.266476 8.245451 41 H 5.996446 6.431640 6.234699 6.138041 5.939627 42 H 4.294283 5.224984 5.239452 4.222160 2.925566 43 H 4.685455 5.878162 6.282431 5.517267 4.194772 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861330 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727540 3.028289 2.508331 1.398862 27 C 7.280007 5.975167 4.410517 3.777517 2.419809 28 C 7.443655 6.306686 5.215525 4.270786 2.796418 29 C 6.471965 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819407 7.723128 6.626441 5.705140 4.230784 32 H 6.348459 7.350293 9.046746 9.484219 10.919365 33 H 5.014023 6.459835 8.786259 8.610958 9.787349 34 H 2.967349 3.102847 4.351241 4.743639 6.085984 35 H 4.877097 5.313062 6.774172 6.362276 7.073298 36 H 1.084869 2.121853 4.471040 3.898647 4.925909 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306312 4.853525 2.729306 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718432 4.033939 2.669432 2.141462 42 H 2.762740 4.151784 6.481435 6.206884 7.345980 43 H 3.050939 4.061708 6.028468 6.063836 7.327071 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932468 13.255541 13.655733 12.788397 11.412788 33 H 11.072738 12.192575 12.176331 11.025933 9.778827 34 H 7.005896 8.283871 8.744336 8.033701 6.708608 35 H 8.162934 9.021225 8.927989 7.947686 6.963156 36 H 6.255238 7.311936 7.287577 6.188058 4.900771 37 H 2.916135 4.251985 5.292863 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622679 9.728009 9.736698 8.631402 7.368756 43 H 8.446325 9.647060 9.872787 8.940134 7.632192 31 32 33 34 35 31 C 0.000000 32 H 15.068110 0.000000 33 H 13.463346 4.162533 0.000000 34 H 10.136960 5.622704 6.053683 0.000000 35 H 10.050621 8.158452 6.985571 4.186688 0.000000 36 H 8.601244 6.922407 4.898846 3.975935 5.121002 37 H 6.633201 9.729428 9.759390 5.056000 7.586253 38 H 4.580810 11.775662 11.291983 6.888602 8.508604 39 H 2.671459 14.060663 13.174283 9.059580 9.920994 40 H 2.672927 13.270494 11.201600 8.650152 8.128547 41 H 4.597318 10.792758 8.889317 6.311513 6.307859 42 H 11.037722 5.196474 2.577772 4.780635 6.213932 43 H 11.225238 4.789982 3.559167 4.774579 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249333 0.000000 39 H 8.315917 4.701401 2.453659 0.000000 40 H 6.497771 6.335633 4.948827 4.293529 0.000000 41 H 4.081639 4.784156 4.286892 4.948529 2.479366 42 H 2.505698 7.486136 8.872164 10.704117 8.879205 43 H 3.184668 6.905692 8.509016 10.529450 9.356819 41 42 43 41 H 0.000000 42 H 6.531869 0.000000 43 H 6.980792 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183497 0.0636779 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2407677448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000081 0.000062 -0.000041 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2120 403. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000803 0.000000024 -0.000000183 2 9 0.000000129 0.000001137 -0.000000145 3 9 0.000000614 -0.000000163 0.000000213 4 8 -0.000000234 -0.000000203 -0.000000157 5 1 -0.000000502 0.000000123 0.000000096 6 7 0.000000484 -0.000000160 0.000000049 7 7 -0.000000425 -0.000000527 0.000000017 8 7 -0.000000242 -0.000000585 -0.000000326 9 7 -0.000000189 0.000000018 -0.000000059 10 7 -0.000000136 0.000000199 0.000000074 11 6 -0.000000084 -0.000000162 0.000000544 12 6 0.000000638 -0.000000744 0.000000190 13 6 0.000000283 -0.000000610 0.000000356 14 6 -0.000000322 -0.000000344 0.000000044 15 6 0.000000448 0.000000081 -0.000000160 16 6 0.000000250 0.000000517 -0.000000015 17 6 0.000000381 0.000000705 -0.000000145 18 6 0.000000822 0.000000638 0.000000041 19 6 0.000000926 0.000000776 0.000000015 20 6 0.000000727 -0.000000201 0.000000385 21 6 0.000000129 -0.000000164 -0.000000010 22 6 -0.000000042 -0.000000052 -0.000000027 23 6 -0.000000574 0.000000146 -0.000000290 24 6 -0.000000397 -0.000000045 -0.000000030 25 6 -0.000000256 0.000000070 -0.000000074 26 6 -0.000000561 0.000000121 -0.000000257 27 6 -0.000000543 0.000000180 -0.000000125 28 6 -0.000000174 0.000000050 -0.000000094 29 6 0.000000161 0.000000020 0.000000036 30 6 0.000000074 -0.000000079 0.000000019 31 6 -0.000000006 -0.000000089 -0.000000064 32 1 -0.000000240 -0.000000102 0.000000007 33 1 0.000000571 -0.000000722 0.000000310 34 1 -0.000000192 0.000000616 -0.000000143 35 1 0.000000880 0.000000971 0.000000101 36 1 0.000000205 -0.000000423 0.000000172 37 1 -0.000000939 0.000000318 -0.000000342 38 1 -0.000000894 0.000000290 -0.000000276 39 1 -0.000000748 0.000000262 -0.000000267 40 1 0.000000388 -0.000000139 0.000000132 41 1 0.000000257 -0.000000136 0.000000105 42 1 0.000000299 -0.000000801 0.000000207 43 1 -0.000000164 -0.000000812 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001137 RMS 0.000000397 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 0.000000102 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 90 91 107 DE= -2.18D-11 DEPred=-7.21D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00259 0.00339 0.00663 0.00861 Eigenvalues --- 0.01315 0.01537 0.01648 0.01683 0.01830 Eigenvalues --- 0.01907 0.01968 0.02036 0.02089 0.02111 Eigenvalues --- 0.02124 0.02170 0.02184 0.02199 0.02217 Eigenvalues --- 0.02225 0.02235 0.02274 0.02302 0.02405 Eigenvalues --- 0.02484 0.02549 0.02578 0.02642 0.02803 Eigenvalues --- 0.02943 0.03891 0.04411 0.05235 0.05710 Eigenvalues --- 0.05807 0.05889 0.06514 0.06709 0.07517 Eigenvalues --- 0.08130 0.08503 0.09274 0.10391 0.12206 Eigenvalues --- 0.13190 0.14180 0.15788 0.15820 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16052 0.16063 Eigenvalues --- 0.16415 0.17774 0.19451 0.20670 0.21114 Eigenvalues --- 0.22036 0.22576 0.22689 0.23007 0.23935 Eigenvalues --- 0.24042 0.24163 0.24414 0.24540 0.24989 Eigenvalues --- 0.25102 0.25833 0.26359 0.27077 0.28294 Eigenvalues --- 0.29385 0.30500 0.30818 0.31936 0.32795 Eigenvalues --- 0.33230 0.34380 0.34766 0.34967 0.35113 Eigenvalues --- 0.35324 0.35371 0.35387 0.35451 0.35467 Eigenvalues --- 0.35485 0.35649 0.35681 0.35764 0.35885 Eigenvalues --- 0.36009 0.36238 0.37235 0.40914 0.42490 Eigenvalues --- 0.42733 0.43264 0.45331 0.46107 0.46707 Eigenvalues --- 0.46922 0.48121 0.48986 0.49126 0.49817 Eigenvalues --- 0.51356 0.51699 0.52411 0.53013 0.54292 Eigenvalues --- 0.54584 0.56474 0.57384 0.59496 0.60963 Eigenvalues --- 0.64873 0.69703 1.32493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.51682288D-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: 0.80280 0.19720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 0.00000 2.04835 R47 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 -0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 -0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14497 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 -0.00000 -0.00000 0.00000 0.00000 1.90872 A21 1.96939 -0.00000 -0.00000 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-2.46765 0.00000 0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 -0.00000 -0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92829 -0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 -0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 -0.00000 0.00000 0.00000 -0.24571 D75 -0.12206 0.00000 0.00000 0.00003 0.00003 -0.12203 D76 2.99475 0.00000 0.00000 0.00003 0.00003 2.99479 D77 1.21130 -0.00000 0.00000 0.00003 0.00003 1.21132 D78 -1.95508 0.00000 0.00000 0.00003 0.00003 -1.95505 D79 -2.71497 0.00000 0.00000 0.00002 0.00003 -2.71494 D80 0.40185 0.00000 0.00000 0.00003 0.00003 0.40187 D81 0.00800 -0.00000 -0.00000 -0.00000 -0.00000 0.00800 D82 -3.13543 -0.00000 0.00000 -0.00001 -0.00001 -3.13544 D83 -3.13828 0.00000 -0.00000 0.00000 -0.00000 -3.13828 D84 0.00148 -0.00000 -0.00000 -0.00000 -0.00001 0.00147 D85 -3.10035 -0.00000 -0.00002 -0.00000 -0.00002 -3.10037 D86 0.04137 -0.00000 -0.00002 0.00000 -0.00002 0.04135 D87 0.04316 -0.00000 -0.00002 0.00000 -0.00002 0.04314 D88 -3.09831 0.00000 -0.00002 0.00001 -0.00001 -3.09832 D89 -3.13970 0.00000 -0.00000 0.00001 0.00001 -3.13969 D90 0.00472 0.00000 -0.00000 0.00000 0.00000 0.00472 D91 0.00178 0.00000 -0.00000 0.00000 0.00000 0.00178 D92 -3.13700 -0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00247 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.628398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674405 5.298340 7.287579 2 9 0 -1.138057 7.910550 3.752445 3 9 0 3.818675 9.714064 3.890296 4 8 0 3.131795 5.688424 4.876430 5 1 0 3.392944 5.428577 3.966937 6 7 0 5.362018 7.361406 0.982712 7 7 0 4.546665 5.968699 2.548582 8 7 0 5.013009 7.103293 3.124374 9 7 0 2.002957 7.549964 8.467924 10 7 0 -0.396899 9.351693 15.462556 11 6 0 4.776073 6.175416 1.265694 12 6 0 5.488617 7.918880 2.171552 13 6 0 4.923091 7.276445 4.564236 14 6 0 3.513659 7.003145 5.051570 15 6 0 2.371899 8.053204 4.904675 16 6 0 1.031606 7.535102 4.535045 17 6 0 0.075969 8.370215 4.094158 18 6 0 0.272260 9.802942 4.216000 19 6 0 1.549409 10.217238 4.189887 20 6 0 2.586956 9.407344 4.364579 21 6 0 3.010198 7.632049 6.282840 22 6 0 2.259030 6.940586 7.350209 23 6 0 1.041809 5.497520 8.870141 24 6 0 1.310580 6.747820 9.347473 25 6 0 0.937082 7.290390 10.666674 26 6 0 0.276672 6.508482 11.620241 27 6 0 -0.068668 7.033719 12.852551 28 6 0 0.244944 8.362046 13.155138 29 6 0 0.905621 9.152188 12.211269 30 6 0 1.246262 8.617240 10.980737 31 6 0 -0.110336 8.910284 14.432094 32 1 0 4.511068 5.444708 0.515193 33 1 0 5.902951 8.892676 2.386250 34 1 0 0.828073 6.477916 4.636195 35 1 0 -0.575482 10.420196 4.506544 36 1 0 3.610361 8.438058 6.691613 37 1 0 0.516736 4.688298 9.354599 38 1 0 0.028816 5.475532 11.404400 39 1 0 -0.579999 6.420448 13.585437 40 1 0 1.148473 10.182046 12.446506 41 1 0 1.757980 9.222387 10.243143 42 1 0 5.251685 8.282845 4.804690 43 1 0 5.584096 6.553624 5.049830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218310 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844255 4.942958 4.201196 0.000000 5 H 3.741256 5.170703 4.307264 0.981273 0.000000 6 N 7.589867 7.086887 4.046104 4.788925 4.064318 7 N 5.581877 6.126675 4.044494 2.738483 1.906446 8 N 5.633507 6.235523 2.971396 2.934369 2.477740 9 N 2.563391 5.677300 5.379111 4.199814 5.166355 10 N 9.356828 11.821714 12.321509 11.744671 12.724112 11 C 6.830278 6.646169 4.508568 3.997277 3.125304 12 C 6.898490 6.812643 2.994240 4.224442 3.717104 13 C 4.677975 6.148058 2.759695 2.414129 2.472394 14 C 3.359904 4.914222 2.964906 1.380213 1.915794 15 C 3.708639 3.696996 2.424991 2.484034 2.968258 16 C 3.604544 2.336849 3.596016 2.817368 3.214983 17 C 4.710557 1.342356 3.981876 4.140293 4.435284 18 C 5.629569 2.405208 3.562448 5.053946 5.379198 19 C 5.814368 3.568562 2.343610 4.846178 5.136108 20 C 5.124509 4.060889 1.355047 3.793311 4.079010 21 C 2.870548 4.867082 3.273024 2.402177 3.219502 22 C 1.744328 5.042315 4.700603 2.906753 3.875366 23 C 1.715912 6.063443 7.091479 4.511564 5.438198 24 C 2.544903 6.217082 6.698501 4.942608 5.918346 25 C 3.991265 7.245506 7.752229 6.396091 7.374556 26 C 4.710633 8.116001 9.087001 7.369071 8.333691 27 C 6.084305 9.204584 10.130039 8.698925 9.670232 28 C 6.771847 9.514577 10.021816 9.166198 10.145846 29 C 6.299675 8.790335 8.834035 8.411503 9.381954 30 C 4.983756 7.644122 7.621987 7.028212 7.998075 31 C 8.202167 10.775462 11.278860 10.592569 11.572155 32 H 7.343928 6.962240 5.486177 4.580631 3.628360 33 H 7.404247 7.239258 2.698341 4.914014 4.560558 34 H 3.022832 2.588267 4.469084 2.447069 2.850891 35 H 6.247364 2.680201 4.492994 6.022490 6.399675 36 H 3.736433 5.609318 3.085282 3.329325 4.065478 37 H 2.446410 6.671235 8.125253 5.281362 6.152031 38 H 4.437069 8.114390 9.422842 7.231058 8.163053 39 H 6.782661 9.960902 11.144146 9.495266 10.453881 40 H 7.123322 9.272249 8.975395 9.023982 9.976784 41 H 4.913297 7.227524 6.696780 6.570987 7.513778 42 H 5.279104 6.486496 2.222166 3.351135 3.507649 43 H 4.676423 6.979384 3.801265 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633963 6.149264 0.000000 10 N 15.709623 14.235667 13.658446 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206262 14.606267 13 C 3.609320 2.432028 1.453021 4.882701 12.303753 14 C 4.483345 2.898643 2.443800 3.775276 11.366477 15 C 4.980080 3.824389 3.323743 3.617472 10.991868 16 C 5.603723 4.330739 4.245942 4.051084 11.169205 17 C 6.216197 5.305017 5.188442 4.849321 11.420481 18 C 6.505450 5.979318 5.563672 5.113715 11.275479 19 C 5.742624 5.452294 4.777917 5.061783 11.472155 20 C 4.829478 4.354606 3.568262 4.541844 11.492240 21 C 5.804796 4.367167 3.777134 2.407460 9.941463 22 C 7.095818 5.406798 5.046638 1.298538 8.870038 23 C 9.184215 7.243489 7.166782 2.301763 7.770745 24 C 9.314498 7.569954 7.249917 1.377109 6.862207 25 C 10.647263 8.982170 8.575224 2.457228 5.387854 26 C 11.821390 10.040877 9.745073 3.741905 4.827104 27 C 13.057290 11.340519 10.975687 4.876792 3.506118 28 C 13.242118 11.693244 11.177439 5.071496 2.591436 29 C 12.212570 10.805523 10.180386 4.217097 3.508166 30 C 10.884717 9.434441 8.843238 2.833001 4.829711 31 C 14.602451 13.098033 12.545056 6.472079 1.157070 32 H 2.148586 2.100120 3.132200 8.600502 16.210378 33 H 2.146465 3.227306 2.130426 7.348441 14.522004 34 H 5.889410 4.294806 4.493371 4.148709 11.268063 35 H 7.551655 7.062990 6.644055 5.529838 11.009441 36 H 6.067869 4.913157 4.058844 2.554943 9.686191 37 H 10.035475 8.012592 8.053842 3.344276 7.738807 38 H 11.857958 9.953879 9.800542 4.101634 5.628009 39 H 13.965015 12.177805 11.881997 5.842637 3.485584 40 H 12.535092 11.281352 10.550616 4.846351 3.489158 41 H 10.109793 8.807356 8.109416 2.451206 5.648230 42 H 3.933032 3.307923 2.066826 4.950821 12.109462 43 H 4.152503 2.770315 2.082224 5.049813 12.329897 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075742 3.610197 1.516141 0.000000 15 C 4.748508 4.147522 2.688463 1.558146 0.000000 16 C 5.153488 5.059479 3.900181 2.590437 1.483725 17 C 5.908327 5.761672 4.991182 3.821417 2.455347 18 C 6.492117 5.910992 5.304213 4.363910 2.818571 19 C 5.941262 4.987332 4.491117 3.864086 2.422902 20 C 4.984043 3.929952 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471400 1.576114 22 C 6.628899 6.181082 3.869323 2.619494 2.689106 23 C 8.498934 8.396914 6.063805 4.791496 4.901589 24 C 8.812062 8.385774 6.017394 4.834619 4.750671 25 C 10.215646 9.658082 7.288909 6.184711 5.986752 26 C 11.294786 10.882615 8.483288 7.339634 7.202428 27 C 12.588227 12.072724 9.678468 8.584249 8.376422 28 C 12.910126 12.179149 9.842113 8.843016 8.525811 29 C 11.985290 11.104990 8.839433 7.917168 7.532864 30 C 10.620929 9.802398 7.515869 6.549918 6.205137 31 C 14.307711 13.514882 11.197296 10.235466 9.882702 32 H 1.080469 3.133793 4.463158 4.899210 5.536050 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199854 5.465483 4.172768 2.767810 2.221938 35 H 7.560450 6.962906 6.334098 5.356712 3.801080 36 H 5.993249 4.922229 2.756508 2.181300 2.207951 37 H 9.261957 9.314098 7.004430 5.732027 5.879289 38 H 11.216936 11.001130 8.601457 7.405147 7.374338 39 H 13.435907 13.013461 10.601830 9.482851 9.313174 40 H 12.418660 11.381276 9.209801 8.389553 7.931453 41 H 9.949246 8.987066 6.786353 5.912687 5.499374 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887882 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734289 4.059668 3.632844 2.647740 22 C 3.128125 4.172704 4.686534 4.607346 3.886697 23 C 4.790084 5.656433 6.386697 6.666196 6.162328 24 C 4.884374 5.635047 6.061675 6.220497 5.790634 25 C 6.137238 6.716063 6.954574 7.133732 6.849815 26 C 7.198880 7.755531 8.104090 8.401481 8.147726 27 C 8.404933 8.860959 9.076059 9.369883 9.205004 28 C 8.695325 9.062559 9.054564 9.247653 9.157052 29 C 7.845715 8.196786 8.046674 8.117349 8.028856 30 C 6.539422 6.989676 6.936587 6.983375 6.796710 31 C 10.057174 10.353710 10.262154 10.457805 10.434429 32 H 5.712759 6.406066 7.117420 6.712067 5.849997 33 H 5.494573 6.094558 5.990095 4.894987 3.895445 34 H 1.081341 2.107192 3.397247 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386719 4.374299 3.697518 2.720655 37 H 5.621164 6.436072 7.254279 7.636088 7.173249 38 H 7.241233 7.862637 8.393977 8.766138 8.459451 39 H 9.260093 9.711656 9.997698 10.355015 10.196831 40 H 8.343332 8.613635 8.285693 8.266422 8.245419 41 H 5.996409 6.431591 6.234650 6.138007 5.939606 42 H 4.294286 5.224990 5.239458 4.222168 2.925573 43 H 4.685453 5.878160 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215526 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626442 5.705140 4.230784 32 H 6.348450 7.350290 9.046750 9.484218 10.919362 33 H 5.014041 6.459853 8.786275 8.610976 9.787369 34 H 2.967344 3.102833 4.351225 4.743607 6.085940 35 H 4.877098 5.313057 6.774167 6.362245 7.073240 36 H 1.084869 2.121854 4.471041 3.898652 4.925917 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481434 6.206890 7.345993 43 H 3.050944 4.061717 6.028474 6.063859 7.327106 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932469 13.255540 13.655727 12.788387 11.412779 33 H 11.072759 12.192597 12.176353 11.025954 9.778846 34 H 7.005846 8.283814 8.744277 8.033647 6.708562 35 H 8.162864 9.021137 8.927892 7.947597 6.963086 36 H 6.255247 7.311948 7.287590 6.188069 4.900781 37 H 2.916134 4.251984 5.292863 5.313955 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728029 9.736720 8.631422 7.368771 43 H 8.446365 9.647108 9.872839 8.940183 7.632232 31 32 33 34 35 31 C 0.000000 32 H 15.068103 0.000000 33 H 13.463369 4.162532 0.000000 34 H 10.136897 5.622688 6.053734 0.000000 35 H 10.050509 8.158391 6.985632 4.186686 0.000000 36 H 8.601257 6.922397 4.898857 3.975931 5.121004 37 H 6.633201 9.729436 9.759406 5.055987 7.586252 38 H 4.580810 11.775668 11.292005 6.888555 8.508543 39 H 2.671459 14.060665 13.174306 9.059520 9.920902 40 H 2.672927 13.270480 11.201620 8.650098 8.128452 41 H 4.597318 10.792745 8.889334 6.311474 6.307801 42 H 11.037747 5.196472 2.577769 4.780638 6.213938 43 H 11.225297 4.789991 3.559142 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619244 2.249331 0.000000 39 H 8.315929 4.701400 2.453659 0.000000 40 H 6.497782 6.335633 4.948827 4.293529 0.000000 41 H 4.081648 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872178 10.704138 8.879227 43 H 3.184678 6.905694 8.509053 10.529501 9.356869 41 42 43 41 H 0.000000 42 H 6.531882 0.000000 43 H 6.980827 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183522 0.0636780 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2422120049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000069 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3239 1791. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000637 0.000000137 -0.000000215 2 9 0.000000286 0.000001172 -0.000000184 3 9 0.000000825 -0.000000272 0.000000283 4 8 -0.000000438 -0.000000078 -0.000000182 5 1 -0.000000456 -0.000000160 -0.000000038 6 7 0.000000211 -0.000000566 0.000000078 7 7 -0.000000094 -0.000000175 -0.000000041 8 7 0.000000189 -0.000000463 0.000000354 9 7 -0.000000066 -0.000000099 0.000000058 10 7 0.000000065 -0.000000026 -0.000000198 11 6 -0.000000163 -0.000000454 -0.000000118 12 6 0.000000324 -0.000000533 0.000000401 13 6 0.000000011 -0.000000558 0.000000029 14 6 0.000000058 -0.000000286 -0.000000014 15 6 0.000000272 0.000000106 0.000000094 16 6 0.000000018 0.000000525 -0.000000082 17 6 0.000000447 0.000000791 0.000000009 18 6 0.000000800 0.000000823 0.000000062 19 6 0.000000906 0.000000257 0.000000249 20 6 0.000000614 0.000000137 0.000000029 21 6 -0.000000048 -0.000000210 0.000000066 22 6 -0.000000210 -0.000000084 -0.000000070 23 6 -0.000000726 0.000000199 -0.000000236 24 6 -0.000000401 0.000000097 -0.000000126 25 6 -0.000000323 0.000000068 -0.000000091 26 6 -0.000000555 0.000000210 -0.000000219 27 6 -0.000000508 0.000000180 -0.000000148 28 6 -0.000000121 0.000000072 -0.000000050 29 6 0.000000103 -0.000000034 0.000000059 30 6 0.000000012 -0.000000116 0.000000027 31 6 -0.000000176 0.000000128 0.000000083 32 1 -0.000000209 -0.000000187 -0.000000040 33 1 0.000000666 -0.000000645 0.000000357 34 1 -0.000000178 0.000000516 -0.000000186 35 1 0.000000956 0.000000928 0.000000026 36 1 0.000000263 -0.000000348 0.000000166 37 1 -0.000000957 0.000000244 -0.000000302 38 1 -0.000000848 0.000000234 -0.000000281 39 1 -0.000000711 0.000000261 -0.000000251 40 1 0.000000399 -0.000000155 0.000000141 41 1 0.000000265 -0.000000135 0.000000097 42 1 0.000000306 -0.000000672 0.000000253 43 1 -0.000000169 -0.000000827 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000380 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 0.000000043 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 90 91 108 DE= -1.19D-10 DEPred=-4.63D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -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 --- 0.00056 0.00260 0.00329 0.00642 0.00838 Eigenvalues --- 0.01322 0.01540 0.01648 0.01671 0.01830 Eigenvalues --- 0.01906 0.01968 0.02033 0.02086 0.02110 Eigenvalues --- 0.02124 0.02170 0.02184 0.02199 0.02217 Eigenvalues --- 0.02224 0.02235 0.02273 0.02302 0.02405 Eigenvalues --- 0.02472 0.02549 0.02579 0.02636 0.02800 Eigenvalues --- 0.02940 0.03880 0.04418 0.05226 0.05708 Eigenvalues --- 0.05803 0.05893 0.06531 0.06717 0.07506 Eigenvalues --- 0.08114 0.08448 0.09279 0.10418 0.12294 Eigenvalues --- 0.13180 0.14273 0.15755 0.15796 0.15967 Eigenvalues --- 0.16000 0.16005 0.16016 0.16054 0.16062 Eigenvalues --- 0.16399 0.17783 0.19469 0.20690 0.21120 Eigenvalues --- 0.22032 0.22579 0.22677 0.23005 0.23946 Eigenvalues --- 0.24034 0.24149 0.24417 0.24522 0.24987 Eigenvalues --- 0.25098 0.25838 0.26366 0.27073 0.28307 Eigenvalues --- 0.29403 0.30500 0.30810 0.31939 0.32805 Eigenvalues --- 0.33213 0.34378 0.34772 0.34973 0.35102 Eigenvalues --- 0.35313 0.35371 0.35381 0.35451 0.35465 Eigenvalues --- 0.35483 0.35651 0.35679 0.35771 0.35884 Eigenvalues --- 0.36006 0.36239 0.37299 0.40950 0.42513 Eigenvalues --- 0.42734 0.43154 0.45346 0.46106 0.46715 Eigenvalues --- 0.46922 0.48118 0.48972 0.49153 0.49783 Eigenvalues --- 0.51358 0.51695 0.52386 0.53068 0.54312 Eigenvalues --- 0.54595 0.56494 0.57323 0.59481 0.60862 Eigenvalues --- 0.64881 0.69807 1.32479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.31704885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58879 0.41121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00000 0.00000 -2.46765 D56 0.51696 0.00000 0.00000 -0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19822 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 -0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 0.00000 2.65291 D73 2.73279 0.00000 -0.00000 0.00000 0.00000 2.73279 D74 -0.24571 -0.00000 -0.00000 0.00000 -0.00000 -0.24571 D75 -0.12203 0.00000 -0.00001 0.00001 0.00000 -0.12203 D76 2.99479 0.00000 -0.00001 0.00001 0.00000 2.99479 D77 1.21132 0.00000 -0.00001 0.00001 0.00000 1.21132 D78 -1.95505 0.00000 -0.00001 0.00001 0.00000 -1.95505 D79 -2.71494 0.00000 -0.00001 0.00001 0.00000 -2.71494 D80 0.40187 0.00000 -0.00001 0.00001 0.00000 0.40187 D81 0.00800 -0.00000 0.00000 -0.00000 0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13828 -0.00000 0.00000 0.00000 0.00000 -3.13828 D84 0.00147 -0.00000 0.00000 -0.00000 0.00000 0.00147 D85 -3.10037 0.00000 0.00001 0.00001 0.00002 -3.10035 D86 0.04135 0.00000 0.00001 0.00001 0.00002 0.04137 D87 0.04314 0.00000 0.00001 0.00001 0.00002 0.04316 D88 -3.09832 0.00000 0.00001 0.00001 0.00002 -3.09830 D89 -3.13969 0.00000 -0.00000 0.00000 0.00000 -3.13969 D90 0.00472 0.00000 -0.00000 0.00000 0.00000 0.00472 D91 0.00178 0.00000 -0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D93 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.458698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674402 5.298340 7.287577 2 9 0 -1.138056 7.910563 3.752448 3 9 0 3.818682 9.714063 3.890299 4 8 0 3.131792 5.688423 4.876428 5 1 0 3.392941 5.428575 3.966935 6 7 0 5.362014 7.361404 0.982711 7 7 0 4.546664 5.968695 2.548581 8 7 0 5.013009 7.103289 3.124374 9 7 0 2.002959 7.549962 8.467924 10 7 0 -0.396906 9.351694 15.462553 11 6 0 4.776069 6.175413 1.265693 12 6 0 5.488614 7.918877 2.171552 13 6 0 4.923092 7.276440 4.564236 14 6 0 3.513660 7.003143 5.051569 15 6 0 2.371902 8.053205 4.904676 16 6 0 1.031607 7.535108 4.535046 17 6 0 0.075972 8.370224 4.094161 18 6 0 0.272268 9.802951 4.216005 19 6 0 1.549417 10.217242 4.189892 20 6 0 2.586962 9.407345 4.364582 21 6 0 3.010200 7.632047 6.282840 22 6 0 2.259031 6.940585 7.350209 23 6 0 1.041806 5.497520 8.870139 24 6 0 1.310580 6.747819 9.347473 25 6 0 0.937082 7.290389 10.666673 26 6 0 0.276690 6.508475 11.620248 27 6 0 -0.068652 7.033713 12.852558 28 6 0 0.244941 8.362045 13.155137 29 6 0 0.905600 9.152194 12.211260 30 6 0 1.246243 8.617245 10.980729 31 6 0 -0.110342 8.910285 14.432092 32 1 0 4.511063 5.444705 0.515192 33 1 0 5.902948 8.892673 2.386249 34 1 0 0.828072 6.477922 4.636194 35 1 0 -0.575472 10.420206 4.506551 36 1 0 3.610365 8.438054 6.691615 37 1 0 0.516729 4.688299 9.354596 38 1 0 0.028851 5.475519 11.404414 39 1 0 -0.579968 6.420437 13.585449 40 1 0 1.148437 10.182056 12.446491 41 1 0 1.757948 9.222396 10.243129 42 1 0 5.251687 8.282840 4.804690 43 1 0 5.584095 6.553618 5.049829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218311 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844255 4.942958 4.201196 0.000000 5 H 3.741256 5.170706 4.307265 0.981273 0.000000 6 N 7.589865 7.086884 4.046102 4.788923 4.064317 7 N 5.581877 6.126679 4.044496 2.738483 1.906446 8 N 5.633507 6.235524 2.971397 2.934368 2.477740 9 N 2.563391 5.677299 5.379111 4.199814 5.166356 10 N 9.356828 11.821705 12.321508 11.744671 12.724112 11 C 6.830277 6.646170 4.508568 3.997276 3.125303 12 C 6.898489 6.812640 2.994237 4.224440 3.717103 13 C 4.677975 6.148058 2.759695 2.414129 2.472394 14 C 3.359904 4.914222 2.964907 1.380213 1.915794 15 C 3.708639 3.696996 2.424992 2.484034 2.968259 16 C 3.604545 2.336849 3.596016 2.817368 3.214985 17 C 4.710557 1.342356 3.981876 4.140293 4.435286 18 C 5.629569 2.405208 3.562448 5.053946 5.379200 19 C 5.814368 3.568562 2.343610 4.846178 5.136109 20 C 5.124509 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042315 4.700603 2.906753 3.875366 23 C 1.715912 6.063443 7.091479 4.511564 5.438198 24 C 2.544903 6.217081 6.698502 4.942608 5.918346 25 C 3.991265 7.245503 7.752229 6.396091 7.374556 26 C 4.710633 8.116011 9.087003 7.369070 8.333690 27 C 6.084305 9.204590 10.130041 8.698924 9.670231 28 C 6.771847 9.514571 10.021816 9.166198 10.145846 29 C 6.299675 8.790317 8.834033 8.411504 9.381955 30 C 4.983756 7.644104 7.621985 7.028213 7.998076 31 C 8.202167 10.775455 11.278860 10.592569 11.572155 32 H 7.343927 6.962243 5.486178 4.580629 3.628359 33 H 7.404245 7.239253 2.698335 4.914013 4.560557 34 H 3.022833 2.588267 4.469084 2.447069 2.850893 35 H 6.247364 2.680201 4.492994 6.022490 6.399677 36 H 3.736433 5.609318 3.085282 3.329325 4.065478 37 H 2.446410 6.671233 8.125253 5.281362 6.152031 38 H 4.437069 8.114413 9.422845 7.231056 8.163051 39 H 6.782661 9.960916 11.144148 9.495265 10.453880 40 H 7.123322 9.272222 8.975391 9.023984 9.976785 41 H 4.913297 7.227495 6.696776 6.570989 7.513779 42 H 5.279104 6.486495 2.222165 3.351135 3.507648 43 H 4.676424 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149264 0.000000 10 N 15.709622 14.235668 13.658447 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206261 14.606267 13 C 3.609320 2.432028 1.453021 4.882701 12.303754 14 C 4.483343 2.898643 2.443800 3.775276 11.366477 15 C 4.980077 3.824390 3.323743 3.617472 10.991866 16 C 5.603720 4.330742 4.245942 4.051083 11.169200 17 C 6.216194 5.305021 5.188443 4.849320 11.420474 18 C 6.505448 5.979322 5.563673 5.113713 11.275472 19 C 5.742623 5.452297 4.777918 5.061782 11.472150 20 C 4.829476 4.354608 3.568262 4.541844 11.492238 21 C 5.804795 4.367168 3.777133 2.407460 9.941463 22 C 7.095817 5.406798 5.046637 1.298538 8.870038 23 C 9.184213 7.243489 7.166782 2.301763 7.770744 24 C 9.314496 7.569954 7.249917 1.377109 6.862206 25 C 10.647262 8.982170 8.575224 2.457228 5.387853 26 C 11.821387 10.040876 9.745071 3.741905 4.827104 27 C 13.057288 11.340518 10.975686 4.876792 3.506118 28 C 13.242117 11.693245 11.177439 5.071496 2.591436 29 C 12.212570 10.805525 10.180389 4.217097 3.508166 30 C 10.884717 9.434443 8.843240 2.833002 4.829710 31 C 14.602450 13.098033 12.545056 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600502 16.210377 33 H 2.146465 3.227306 2.130426 7.348439 14.522004 34 H 5.889407 4.294808 4.493371 4.148709 11.268060 35 H 7.551653 7.062994 6.644055 5.529836 11.009432 36 H 6.067868 4.913158 4.058844 2.554943 9.686192 37 H 10.035473 8.012592 8.053842 3.344276 7.738806 38 H 11.857955 9.953876 9.800538 4.101633 5.628009 39 H 13.965013 12.177803 11.881994 5.842637 3.485584 40 H 12.535093 11.281355 10.550620 4.846351 3.489158 41 H 10.109793 8.807359 8.109421 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950821 12.109463 43 H 4.152504 2.770314 2.082224 5.049813 12.329900 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075742 3.610196 1.516141 0.000000 15 C 4.748507 4.147519 2.688463 1.558146 0.000000 16 C 5.153488 5.059476 3.900181 2.590438 1.483725 17 C 5.908328 5.761669 4.991182 3.821417 2.455346 18 C 6.492118 5.910989 5.304213 4.363910 2.818571 19 C 5.941263 4.987329 4.491116 3.864086 2.422902 20 C 4.984043 3.929949 3.168299 2.666628 1.473652 21 C 5.514693 4.809106 2.595999 1.471401 1.576113 22 C 6.628899 6.181080 3.869323 2.619494 2.689106 23 C 8.498933 8.396913 6.063805 4.791496 4.901589 24 C 8.812061 8.385773 6.017394 4.834619 4.750671 25 C 10.215645 9.658081 7.288910 6.184711 5.986752 26 C 11.294784 10.882613 8.483285 7.339633 7.202431 27 C 12.588226 12.072722 9.678466 8.584248 8.376424 28 C 12.910126 12.179148 9.842114 8.843017 8.525810 29 C 11.985290 11.104991 8.839438 7.917169 7.532860 30 C 10.620929 9.802399 7.515873 6.549919 6.205132 31 C 14.307710 13.514882 11.197298 10.235467 9.882700 32 H 1.080469 3.133793 4.463157 4.899210 5.536050 33 H 3.147857 1.079836 2.883740 4.047586 4.417632 34 H 5.199853 5.465480 4.172769 2.767811 2.221938 35 H 7.560451 6.962903 6.334098 5.356712 3.801080 36 H 5.993249 4.922228 2.756508 2.181300 2.207951 37 H 9.261956 9.314097 7.004431 5.732027 5.879289 38 H 11.216934 11.001126 8.601450 7.405145 7.374344 39 H 13.435906 13.013458 10.601825 9.482850 9.313178 40 H 12.418661 11.381278 9.209808 8.389555 7.931446 41 H 9.949247 8.987068 6.786362 5.912690 5.499365 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887882 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734289 4.059668 3.632843 2.647740 22 C 3.128125 4.172704 4.686534 4.607346 3.886697 23 C 4.790083 5.656432 6.386696 6.666195 6.162328 24 C 4.884373 5.635045 6.061673 6.220496 5.790633 25 C 6.137236 6.716060 6.954571 7.133730 6.849815 26 C 7.198886 7.755539 8.104098 8.401487 8.147730 27 C 8.404937 8.860964 9.076064 9.369887 9.205007 28 C 8.695322 9.062554 9.054558 9.247649 9.157050 29 C 7.845706 8.196771 8.046657 8.117337 8.028851 30 C 6.539412 6.989661 6.936571 6.983363 6.796704 31 C 10.057170 10.353704 10.262147 10.457800 10.434427 32 H 5.712760 6.406068 7.117423 6.712069 5.849998 33 H 5.494568 6.094552 5.990090 4.894982 3.895440 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386718 4.374298 3.697517 2.720655 37 H 5.621163 6.436071 7.254277 7.636086 7.173249 38 H 7.241246 7.862654 8.393995 8.766150 8.459458 39 H 9.260101 9.711667 9.997709 10.355023 10.196836 40 H 8.343317 8.613613 8.285668 8.266404 8.245410 41 H 5.996392 6.431566 6.234622 6.137986 5.939595 42 H 4.294286 5.224989 5.239457 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350289 9.046749 9.484217 10.919361 33 H 5.014039 6.459851 8.786273 8.610974 9.787367 34 H 2.967344 3.102833 4.351225 4.743607 6.085940 35 H 4.877097 5.313056 6.774166 6.362244 7.073237 36 H 1.084869 2.121854 4.471041 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227114 6.870859 5.071102 4.652075 3.402575 40 H 6.925265 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481434 6.206891 7.345993 43 H 3.050944 4.061717 6.028474 6.063859 7.327107 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932468 13.255539 13.655727 12.788387 11.412779 33 H 11.072756 12.192594 12.176352 11.025955 9.778847 34 H 7.005852 8.283818 8.744275 8.033639 6.708553 35 H 8.162874 9.021143 8.927885 7.947576 6.963066 36 H 6.255245 7.311946 7.287590 6.188072 4.900784 37 H 2.916134 4.251985 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728027 9.736721 8.631427 7.368776 43 H 8.446360 9.647104 9.872841 8.940190 7.632240 31 32 33 34 35 31 C 0.000000 32 H 15.068102 0.000000 33 H 13.463369 4.162533 0.000000 34 H 10.136894 5.622688 6.053730 0.000000 35 H 10.050501 8.158394 6.985626 4.186687 0.000000 36 H 8.601258 6.922397 4.898856 3.975931 5.121002 37 H 6.633200 9.729435 9.759404 5.055986 7.586250 38 H 4.580810 11.775667 11.292000 6.888568 8.508564 39 H 2.671459 14.060664 13.174303 9.059528 9.920916 40 H 2.672927 13.270480 11.201623 8.650085 8.128421 41 H 4.597318 10.792745 8.889337 6.311460 6.307767 42 H 11.037749 5.196472 2.577769 4.780637 6.213937 43 H 11.225299 4.789991 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619240 2.249333 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497787 6.335632 4.948827 4.293529 0.000000 41 H 4.081654 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872172 10.704134 8.879234 43 H 3.184677 6.905695 8.509042 10.529493 9.356881 41 42 43 41 H 0.000000 42 H 6.531891 0.000000 43 H 6.980841 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183523 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2423543075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2154 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000628 0.000000128 -0.000000187 2 9 0.000000340 0.000001194 -0.000000158 3 9 0.000000841 -0.000000244 0.000000250 4 8 -0.000000433 -0.000000077 -0.000000080 5 1 -0.000000428 -0.000000153 -0.000000112 6 7 0.000000300 -0.000000478 0.000000243 7 7 -0.000000224 -0.000000275 -0.000000010 8 7 0.000000204 -0.000000451 0.000000203 9 7 -0.000000110 -0.000000061 -0.000000045 10 7 -0.000000025 0.000000079 0.000000008 11 6 -0.000000095 -0.000000368 -0.000000037 12 6 0.000000347 -0.000000550 0.000000211 13 6 0.000000022 -0.000000588 0.000000074 14 6 -0.000000046 -0.000000299 0.000000077 15 6 0.000000293 0.000000160 0.000000035 16 6 0.000000092 0.000000501 -0.000000089 17 6 0.000000323 0.000000794 -0.000000051 18 6 0.000000802 0.000000732 0.000000066 19 6 0.000000926 0.000000358 0.000000181 20 6 0.000000549 0.000000072 0.000000165 21 6 0.000000025 -0.000000197 0.000000073 22 6 -0.000000218 -0.000000061 -0.000000043 23 6 -0.000000711 0.000000143 -0.000000241 24 6 -0.000000384 0.000000051 -0.000000139 25 6 -0.000000320 0.000000055 -0.000000095 26 6 -0.000000637 0.000000185 -0.000000137 27 6 -0.000000516 0.000000315 -0.000000159 28 6 -0.000000155 0.000000097 0.000000016 29 6 0.000000084 -0.000000150 0.000000157 30 6 0.000000068 -0.000000009 0.000000084 31 6 -0.000000018 -0.000000051 -0.000000283 32 1 -0.000000236 -0.000000181 -0.000000043 33 1 0.000000659 -0.000000722 0.000000331 34 1 -0.000000178 0.000000525 -0.000000168 35 1 0.000000936 0.000000947 0.000000038 36 1 0.000000252 -0.000000389 0.000000152 37 1 -0.000000949 0.000000267 -0.000000305 38 1 -0.000000890 0.000000253 -0.000000312 39 1 -0.000000747 0.000000278 -0.000000303 40 1 0.000000439 -0.000000180 0.000000135 41 1 0.000000308 -0.000000157 0.000000109 42 1 0.000000329 -0.000000679 0.000000252 43 1 -0.000000192 -0.000000815 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001194 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000049 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 90 91 109 DE= 2.55D-11 DEPred=-4.46D-12 R=-5.71D+00 Trust test=-5.71D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00258 0.00333 0.00604 0.00860 Eigenvalues --- 0.01296 0.01530 0.01614 0.01684 0.01830 Eigenvalues --- 0.01903 0.01967 0.02046 0.02089 0.02105 Eigenvalues --- 0.02125 0.02169 0.02172 0.02191 0.02204 Eigenvalues --- 0.02225 0.02234 0.02269 0.02308 0.02411 Eigenvalues --- 0.02480 0.02548 0.02574 0.02641 0.02843 Eigenvalues --- 0.02946 0.03899 0.04378 0.05254 0.05700 Eigenvalues --- 0.05794 0.05904 0.06561 0.06690 0.07522 Eigenvalues --- 0.08104 0.08527 0.09280 0.10457 0.11808 Eigenvalues --- 0.13186 0.14696 0.15788 0.15834 0.15958 Eigenvalues --- 0.16000 0.16005 0.16017 0.16058 0.16063 Eigenvalues --- 0.16487 0.17766 0.19499 0.20497 0.21131 Eigenvalues --- 0.22049 0.22521 0.22761 0.23018 0.23940 Eigenvalues --- 0.24044 0.24160 0.24420 0.24561 0.24989 Eigenvalues --- 0.25122 0.25844 0.26579 0.27065 0.28333 Eigenvalues --- 0.29511 0.30480 0.30843 0.31978 0.32802 Eigenvalues --- 0.33266 0.34360 0.34633 0.34941 0.35121 Eigenvalues --- 0.35303 0.35368 0.35379 0.35453 0.35474 Eigenvalues --- 0.35502 0.35646 0.35719 0.35785 0.35892 Eigenvalues --- 0.36003 0.36253 0.37038 0.41146 0.42502 Eigenvalues --- 0.42736 0.43987 0.44839 0.46115 0.46630 Eigenvalues --- 0.46938 0.48184 0.49023 0.49201 0.49954 Eigenvalues --- 0.51304 0.51641 0.52409 0.52921 0.54411 Eigenvalues --- 0.54649 0.56508 0.57637 0.59535 0.61626 Eigenvalues --- 0.64889 0.68885 1.32402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.24628798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17999 0.82001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 -0.00000 0.00472 D91 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13700 -0.00000 -0.00000 0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00247 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.397311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674407 5.298339 7.287578 2 9 0 -1.138057 7.910555 3.752450 3 9 0 3.818677 9.714064 3.890297 4 8 0 3.131796 5.688423 4.876429 5 1 0 3.392946 5.428575 3.966937 6 7 0 5.362010 7.361406 0.982710 7 7 0 4.546669 5.968695 2.548583 8 7 0 5.013009 7.103291 3.124373 9 7 0 2.002959 7.549963 8.467924 10 7 0 -0.396905 9.351694 15.462553 11 6 0 4.776071 6.175412 1.265694 12 6 0 5.488610 7.918881 2.171550 13 6 0 4.923092 7.276444 4.564236 14 6 0 3.513661 7.003145 5.051569 15 6 0 2.371901 8.053204 4.904676 16 6 0 1.031607 7.535104 4.535047 17 6 0 0.075971 8.370218 4.094162 18 6 0 0.272263 9.802945 4.216006 19 6 0 1.549412 10.217239 4.189892 20 6 0 2.586958 9.407344 4.364581 21 6 0 3.010200 7.632048 6.282840 22 6 0 2.259033 6.940585 7.350209 23 6 0 1.041810 5.497519 8.870140 24 6 0 1.310582 6.747820 9.347473 25 6 0 0.937083 7.290390 10.666673 26 6 0 0.276674 6.508481 11.620241 27 6 0 -0.068668 7.033718 12.852551 28 6 0 0.244941 8.362046 13.155136 29 6 0 0.905616 9.152189 12.211266 30 6 0 1.246259 8.617241 10.980735 31 6 0 -0.110341 8.910285 14.432091 32 1 0 4.511067 5.444703 0.515195 33 1 0 5.902940 8.892679 2.386245 34 1 0 0.828074 6.477918 4.636195 35 1 0 -0.575478 10.420199 4.506552 36 1 0 3.610364 8.438057 6.691614 37 1 0 0.516736 4.688297 9.354598 38 1 0 0.028821 5.475530 11.404402 39 1 0 -0.579996 6.420447 13.585437 40 1 0 1.148466 10.182048 12.446502 41 1 0 1.757975 9.222388 10.243140 42 1 0 5.251685 8.282845 4.804688 43 1 0 5.584098 6.553624 5.049830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218310 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844255 4.942959 4.201196 0.000000 5 H 3.741256 5.170708 4.307266 0.981273 0.000000 6 N 7.589863 7.086881 4.046101 4.788922 4.064315 7 N 5.581877 6.126682 4.044497 2.738483 1.906446 8 N 5.633506 6.235525 2.971397 2.934368 2.477740 9 N 2.563391 5.677297 5.379111 4.199814 5.166356 10 N 9.356828 11.821705 12.321508 11.744671 12.724112 11 C 6.830275 6.646170 4.508569 3.997275 3.125302 12 C 6.898488 6.812637 2.994236 4.224439 3.717102 13 C 4.677975 6.148058 2.759695 2.414129 2.472394 14 C 3.359904 4.914223 2.964907 1.380213 1.915795 15 C 3.708639 3.696996 2.424992 2.484034 2.968260 16 C 3.604544 2.336849 3.596016 2.817368 3.214986 17 C 4.710557 1.342356 3.981876 4.140294 4.435288 18 C 5.629569 2.405208 3.562448 5.053946 5.379202 19 C 5.814367 3.568562 2.343610 4.846178 5.136111 20 C 5.124509 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042314 4.700603 2.906752 3.875366 23 C 1.715912 6.063441 7.091479 4.511564 5.438197 24 C 2.544903 6.217079 6.698501 4.942608 5.918346 25 C 3.991265 7.245501 7.752229 6.396091 7.374556 26 C 4.710633 8.115998 9.087001 7.369071 8.333691 27 C 6.084305 9.204579 10.130039 8.698925 9.670232 28 C 6.771847 9.514570 10.021816 9.166197 10.145846 29 C 6.299675 8.790326 8.834034 8.411503 9.381955 30 C 4.983756 7.644114 7.621986 7.028212 7.998076 31 C 8.202167 10.775454 11.278860 10.592569 11.572155 32 H 7.343926 6.962245 5.486179 4.580629 3.628358 33 H 7.404244 7.239248 2.698332 4.914011 4.560556 34 H 3.022834 2.588267 4.469084 2.447069 2.850894 35 H 6.247363 2.680201 4.492994 6.022490 6.399679 36 H 3.736433 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671233 8.125253 5.281362 6.152030 38 H 4.437069 8.114390 9.422842 7.231058 8.163052 39 H 6.782661 9.960898 11.144146 9.495266 10.453881 40 H 7.123322 9.272239 8.975394 9.023983 9.976784 41 H 4.913297 7.227515 6.696779 6.570987 7.513778 42 H 5.279104 6.486495 2.222163 3.351135 3.507648 43 H 4.676424 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149264 0.000000 10 N 15.709621 14.235668 13.658447 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206260 14.606266 13 C 3.609320 2.432028 1.453021 4.882701 12.303754 14 C 4.483342 2.898643 2.443800 3.775276 11.366477 15 C 4.980076 3.824392 3.323743 3.617472 10.991866 16 C 5.603718 4.330744 4.245942 4.051082 11.169200 17 C 6.216192 5.305024 5.188443 4.849319 11.420473 18 C 6.505446 5.979324 5.563674 5.113712 11.275471 19 C 5.742621 5.452300 4.777918 5.061780 11.472149 20 C 4.829474 4.354609 3.568262 4.541844 11.492238 21 C 5.804794 4.367168 3.777133 2.407460 9.941463 22 C 7.095816 5.406798 5.046637 1.298538 8.870038 23 C 9.184212 7.243489 7.166782 2.301763 7.770745 24 C 9.314495 7.569954 7.249917 1.377109 6.862206 25 C 10.647261 8.982170 8.575224 2.457228 5.387853 26 C 11.821387 10.040877 9.745073 3.741905 4.827104 27 C 13.057287 11.340519 10.975687 4.876792 3.506118 28 C 13.242116 11.693245 11.177439 5.071496 2.591436 29 C 12.212568 10.805524 10.180387 4.217097 3.508166 30 C 10.884715 9.434442 8.843239 2.833001 4.829710 31 C 14.602449 13.098033 12.545056 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600502 16.210376 33 H 2.146465 3.227306 2.130426 7.348438 14.522003 34 H 5.889404 4.294809 4.493371 4.148709 11.268061 35 H 7.551651 7.062997 6.644056 5.529834 11.009430 36 H 6.067868 4.913158 4.058844 2.554943 9.686192 37 H 10.035472 8.012591 8.053842 3.344276 7.738807 38 H 11.857954 9.953878 9.800541 4.101634 5.628009 39 H 13.965012 12.177805 11.881997 5.842637 3.485584 40 H 12.535091 11.281354 10.550617 4.846351 3.489157 41 H 10.109791 8.807357 8.109417 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950821 12.109463 43 H 4.152505 2.770313 2.082224 5.049813 12.329899 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610195 1.516141 0.000000 15 C 4.748507 4.147517 2.688463 1.558146 0.000000 16 C 5.153488 5.059474 3.900182 2.590438 1.483725 17 C 5.908329 5.761667 4.991182 3.821418 2.455346 18 C 6.492119 5.910987 5.304213 4.363910 2.818571 19 C 5.941264 4.987327 4.491116 3.864086 2.422902 20 C 4.984044 3.929947 3.168299 2.666628 1.473652 21 C 5.514693 4.809105 2.595999 1.471401 1.576113 22 C 6.628898 6.181079 3.869323 2.619494 2.689106 23 C 8.498932 8.396912 6.063806 4.791496 4.901588 24 C 8.812061 8.385772 6.017395 4.834619 4.750671 25 C 10.215645 9.658080 7.288910 6.184711 5.986752 26 C 11.294784 10.882613 8.483289 7.339634 7.202427 27 C 12.588225 12.072722 9.678468 8.584249 8.376421 28 C 12.910125 12.179147 9.842114 8.843017 8.525810 29 C 11.985289 11.104989 8.839435 7.917168 7.532863 30 C 10.620928 9.802397 7.515870 6.549918 6.205135 31 C 14.307710 13.514881 11.197297 10.235466 9.882700 32 H 1.080469 3.133793 4.463157 4.899210 5.536051 33 H 3.147857 1.079836 2.883740 4.047585 4.417629 34 H 5.199852 5.465477 4.172769 2.767811 2.221938 35 H 7.560453 6.962900 6.334098 5.356712 3.801080 36 H 5.993249 4.922228 2.756508 2.181300 2.207951 37 H 9.261955 9.314096 7.004431 5.732027 5.879289 38 H 11.216934 11.001128 8.601457 7.405147 7.374338 39 H 13.435906 13.013459 10.601830 9.482851 9.313174 40 H 12.418660 11.381275 9.209803 8.389554 7.931451 41 H 9.949246 8.987065 6.786355 5.912688 5.499372 42 H 4.146319 2.668711 1.085649 2.172398 2.890656 43 H 3.887882 3.187089 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128125 4.172703 4.686533 4.607345 3.886697 23 C 4.790083 5.656431 6.386695 6.666194 6.162328 24 C 4.884372 5.635043 6.061671 6.220495 5.790633 25 C 6.137235 6.716058 6.954569 7.133728 6.849814 26 C 7.198879 7.755528 8.104087 8.401478 8.147726 27 C 8.404931 8.860955 9.076054 9.369879 9.205003 28 C 8.695322 9.062553 9.054557 9.247648 9.157050 29 C 7.845711 8.196778 8.046665 8.117342 8.028854 30 C 6.539418 6.989669 6.936579 6.983369 6.796708 31 C 10.057170 10.353703 10.262146 10.457799 10.434427 32 H 5.712760 6.406070 7.117425 6.712072 5.849999 33 H 5.494565 6.094548 5.990085 4.894977 3.895436 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374297 3.697516 2.720654 37 H 5.621163 6.436070 7.254276 7.636086 7.173249 38 H 7.241234 7.862636 8.393976 8.766137 8.459451 39 H 9.260091 9.711653 9.997694 10.355012 10.196831 40 H 8.343327 8.613626 8.285682 8.266415 8.245416 41 H 5.996405 6.431583 6.234640 6.138000 5.939603 42 H 4.294285 5.224988 5.239456 4.222165 2.925570 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350289 9.046748 9.484217 10.919361 33 H 5.014038 6.459850 8.786272 8.610974 9.787367 34 H 2.967345 3.102834 4.351225 4.743607 6.085940 35 H 4.877097 5.313055 6.774165 6.362241 7.073234 36 H 1.084869 2.121854 4.471041 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481434 6.206891 7.345994 43 H 3.050944 4.061717 6.028475 6.063860 7.327107 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932467 13.255538 13.655726 12.788386 11.412778 33 H 11.072757 12.192595 12.176351 11.025952 9.778844 34 H 7.005846 8.283813 8.744275 8.033645 6.708560 35 H 8.162860 9.021131 8.927883 7.947586 6.963076 36 H 6.255247 7.311948 7.287590 6.188070 4.900782 37 H 2.916134 4.251985 5.292863 5.313955 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728030 9.736721 8.631424 7.368773 43 H 8.446366 9.647109 9.872841 8.940185 7.632234 31 32 33 34 35 31 C 0.000000 32 H 15.068102 0.000000 33 H 13.463367 4.162533 0.000000 34 H 10.136894 5.622687 6.053727 0.000000 35 H 10.050499 8.158397 6.985622 4.186687 0.000000 36 H 8.601258 6.922398 4.898855 3.975931 5.121001 37 H 6.633200 9.729434 9.759403 5.055987 7.586250 38 H 4.580809 11.775666 11.292002 6.888557 8.508541 39 H 2.671459 14.060663 13.174304 9.059520 9.920897 40 H 2.672927 13.270480 11.201619 8.650095 8.128439 41 H 4.597318 10.792745 8.889332 6.311471 6.307789 42 H 11.037749 5.196472 2.577769 4.780637 6.213936 43 H 11.225298 4.789991 3.559146 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619243 2.249331 0.000000 39 H 8.315929 4.701400 2.453659 0.000000 40 H 6.497783 6.335633 4.948827 4.293529 0.000000 41 H 4.081649 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872178 10.704139 8.879229 43 H 3.184677 6.905695 8.509052 10.529501 9.356872 41 42 43 41 H 0.000000 42 H 6.531884 0.000000 43 H 6.980830 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183523 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424268543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000011 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 906 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2921 1783. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000660 0.000000109 -0.000000198 2 9 0.000000334 0.000001201 -0.000000147 3 9 0.000000812 -0.000000227 0.000000232 4 8 -0.000000426 -0.000000098 -0.000000027 5 1 -0.000000416 -0.000000115 -0.000000146 6 7 0.000000330 -0.000000432 0.000000273 7 7 -0.000000284 -0.000000332 -0.000000000 8 7 0.000000169 -0.000000487 0.000000130 9 7 -0.000000111 -0.000000071 -0.000000034 10 7 -0.000000052 0.000000084 0.000000018 11 6 -0.000000053 -0.000000296 0.000000043 12 6 0.000000375 -0.000000572 0.000000134 13 6 0.000000046 -0.000000592 0.000000110 14 6 -0.000000105 -0.000000286 0.000000085 15 6 0.000000303 0.000000142 0.000000027 16 6 0.000000148 0.000000487 -0.000000083 17 6 0.000000288 0.000000763 -0.000000100 18 6 0.000000809 0.000000744 0.000000054 19 6 0.000000927 0.000000375 0.000000167 20 6 0.000000565 0.000000073 0.000000213 21 6 0.000000073 -0.000000168 0.000000046 22 6 -0.000000216 -0.000000053 -0.000000024 23 6 -0.000000720 0.000000151 -0.000000238 24 6 -0.000000355 0.000000035 -0.000000116 25 6 -0.000000310 0.000000033 -0.000000098 26 6 -0.000000551 0.000000153 -0.000000159 27 6 -0.000000472 0.000000137 -0.000000184 28 6 -0.000000158 0.000000060 -0.000000056 29 6 0.000000088 -0.000000052 -0.000000001 30 6 0.000000016 -0.000000004 0.000000020 31 6 -0.000000047 0.000000057 -0.000000048 32 1 -0.000000246 -0.000000171 -0.000000033 33 1 0.000000654 -0.000000743 0.000000320 34 1 -0.000000181 0.000000542 -0.000000157 35 1 0.000000921 0.000000955 0.000000057 36 1 0.000000246 -0.000000410 0.000000156 37 1 -0.000000957 0.000000291 -0.000000318 38 1 -0.000000816 0.000000245 -0.000000271 39 1 -0.000000691 0.000000246 -0.000000235 40 1 0.000000359 -0.000000117 0.000000125 41 1 0.000000225 -0.000000134 0.000000090 42 1 0.000000335 -0.000000708 0.000000247 43 1 -0.000000198 -0.000000816 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001201 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000060 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 90 91 110 DE= 1.23D-11 DEPred=-1.40D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00250 0.00320 0.00579 0.00786 Eigenvalues --- 0.01284 0.01536 0.01639 0.01650 0.01830 Eigenvalues --- 0.01903 0.01971 0.02023 0.02081 0.02106 Eigenvalues --- 0.02123 0.02170 0.02183 0.02195 0.02199 Eigenvalues --- 0.02224 0.02234 0.02270 0.02303 0.02402 Eigenvalues --- 0.02461 0.02547 0.02575 0.02630 0.02783 Eigenvalues --- 0.02936 0.03880 0.04423 0.05237 0.05707 Eigenvalues --- 0.05791 0.05898 0.06560 0.06715 0.07496 Eigenvalues --- 0.08149 0.08395 0.09275 0.10432 0.12087 Eigenvalues --- 0.13173 0.14563 0.15645 0.15796 0.15960 Eigenvalues --- 0.16000 0.16005 0.16016 0.16058 0.16061 Eigenvalues --- 0.16389 0.17780 0.19470 0.20707 0.21133 Eigenvalues --- 0.22012 0.22521 0.22716 0.22997 0.23953 Eigenvalues --- 0.24027 0.24106 0.24417 0.24488 0.24985 Eigenvalues --- 0.25112 0.25847 0.26387 0.27078 0.28321 Eigenvalues --- 0.29485 0.30477 0.30760 0.31928 0.32812 Eigenvalues --- 0.33169 0.34373 0.34762 0.34970 0.35104 Eigenvalues --- 0.35304 0.35371 0.35395 0.35448 0.35461 Eigenvalues --- 0.35481 0.35647 0.35695 0.35759 0.35884 Eigenvalues --- 0.36002 0.36232 0.37310 0.40935 0.42427 Eigenvalues --- 0.42719 0.42791 0.44917 0.46108 0.46690 Eigenvalues --- 0.46930 0.48173 0.49003 0.49134 0.49709 Eigenvalues --- 0.51331 0.51691 0.52390 0.53080 0.54312 Eigenvalues --- 0.54649 0.56523 0.57224 0.59497 0.60781 Eigenvalues --- 0.64889 0.69519 1.32055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.11479559D-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: 0.45884 0.54116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 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A3 1.79625 0.00000 -0.00000 0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 -0.00000 0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 -0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 -0.00000 0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 -0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 -0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 -0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 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-2.46765 0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 0.00000 -0.00000 0.51697 D57 1.25108 0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 -0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 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0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000011 0.000004 NO Predicted change in Energy=-1.686960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298335 7.287582 2 9 0 -1.138057 7.910561 3.752459 3 9 0 3.818680 9.714060 3.890295 4 8 0 3.131793 5.688422 4.876428 5 1 0 3.392936 5.428577 3.966933 6 7 0 5.362017 7.361406 0.982709 7 7 0 4.546651 5.968703 2.548575 8 7 0 5.013007 7.103291 3.124370 9 7 0 2.002962 7.549962 8.467924 10 7 0 -0.396920 9.351699 15.462546 11 6 0 4.776059 6.175421 1.265688 12 6 0 5.488622 7.918876 2.171551 13 6 0 4.923092 7.276440 4.564233 14 6 0 3.513661 7.003142 5.051569 15 6 0 2.371903 8.053203 4.904679 16 6 0 1.031607 7.535106 4.535052 17 6 0 0.075972 8.370221 4.094169 18 6 0 0.272267 9.802948 4.216011 19 6 0 1.549417 10.217240 4.189895 20 6 0 2.586962 9.407343 4.364582 21 6 0 3.010204 7.632046 6.282841 22 6 0 2.259036 6.940583 7.350210 23 6 0 1.041817 5.497516 8.870143 24 6 0 1.310586 6.747818 9.347475 25 6 0 0.937084 7.290389 10.666673 26 6 0 0.276686 6.508476 11.620246 27 6 0 -0.068660 7.033716 12.852554 28 6 0 0.244935 8.362048 13.155133 29 6 0 0.905601 9.152194 12.211259 30 6 0 1.246247 8.617244 10.980730 31 6 0 -0.110352 8.910289 14.432086 32 1 0 4.511045 5.444718 0.515185 33 1 0 5.902968 8.892666 2.386250 34 1 0 0.828072 6.477920 4.636201 35 1 0 -0.575472 10.420204 4.506559 36 1 0 3.610370 8.438053 6.691615 37 1 0 0.516744 4.688294 9.354602 38 1 0 0.028845 5.475522 11.404411 39 1 0 -0.579981 6.420442 13.585443 40 1 0 1.148440 10.182056 12.446491 41 1 0 1.757956 9.222394 10.243131 42 1 0 5.251689 8.282839 4.804688 43 1 0 5.584096 6.553616 5.049824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218315 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170701 4.307261 0.981273 0.000000 6 N 7.589868 7.086893 4.046100 4.788927 4.064321 7 N 5.581874 6.126667 4.044485 2.738481 1.906445 8 N 5.633506 6.235525 2.971393 2.934370 2.477742 9 N 2.563391 5.677292 5.379112 4.199814 5.166355 10 N 9.356828 11.821688 12.321509 11.744672 12.724112 11 C 6.830277 6.646165 4.508559 3.997277 3.125305 12 C 6.898492 6.812652 2.994241 4.224445 3.717107 13 C 4.677973 6.148058 2.759694 2.414129 2.472396 14 C 3.359903 4.914222 2.964906 1.380213 1.915794 15 C 3.708640 3.696996 2.424991 2.484034 2.968255 16 C 3.604548 2.336849 3.596016 2.817368 3.214980 17 C 4.710561 1.342356 3.981876 4.140293 4.435281 18 C 5.629574 2.405208 3.562448 5.053946 5.379195 19 C 5.814371 3.568562 2.343610 4.846178 5.136104 20 C 5.124511 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867081 3.273025 2.402177 3.219501 22 C 1.744328 5.042313 4.700604 2.906753 3.875365 23 C 1.715912 6.063442 7.091481 4.511563 5.438197 24 C 2.544903 6.217075 6.698503 4.942608 5.918345 25 C 3.991265 7.245494 7.752230 6.396091 7.374556 26 C 4.710633 8.115997 9.087003 7.369071 8.333691 27 C 6.084305 9.204574 10.130041 8.698925 9.670231 28 C 6.771847 9.514557 10.021817 9.166198 10.145846 29 C 6.299675 8.790307 8.834035 8.411504 9.381955 30 C 4.983756 7.644096 7.621986 7.028213 7.998076 31 C 8.202167 10.775438 11.278861 10.592570 11.572155 32 H 7.343927 6.962233 5.486166 4.580630 3.628360 33 H 7.404250 7.239274 2.698350 4.914018 4.560562 34 H 3.022836 2.588267 4.469084 2.447069 2.850889 35 H 6.247369 2.680201 4.492994 6.022490 6.399672 36 H 3.736432 5.609318 3.085284 3.329325 4.065478 37 H 2.446410 6.671235 8.125254 5.281361 6.152030 38 H 4.437069 8.114398 9.422845 7.231057 8.163051 39 H 6.782661 9.960898 11.144148 9.495265 10.453880 40 H 7.123322 9.272214 8.975393 9.023984 9.976785 41 H 4.913297 7.227491 6.696779 6.570989 7.513779 42 H 5.279102 6.486496 2.222166 3.351135 3.507650 43 H 4.676419 6.979384 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633961 6.149265 0.000000 10 N 15.709625 14.235667 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606271 13 C 3.609320 2.432028 1.453021 4.882702 12.303758 14 C 4.483346 2.898639 2.443800 3.775276 11.366478 15 C 4.980082 3.824382 3.323742 3.617470 10.991862 16 C 5.603728 4.330732 4.245943 4.051078 11.169191 17 C 6.216202 5.305009 5.188443 4.849315 11.420461 18 C 6.505454 5.979309 5.563672 5.113709 11.275459 19 C 5.742626 5.452285 4.777916 5.061779 11.472142 20 C 4.829478 4.354596 3.568260 4.541843 11.492234 21 C 5.804797 4.367164 3.777133 2.407460 9.941463 22 C 7.095820 5.406795 5.046638 1.298538 8.870038 23 C 9.184217 7.243487 7.166782 2.301763 7.770744 24 C 9.314499 7.569952 7.249918 1.377109 6.862206 25 C 10.647264 8.982168 8.575225 2.457228 5.387853 26 C 11.821391 10.040875 9.745073 3.741905 4.827104 27 C 13.057291 11.340517 10.975688 4.876792 3.506118 28 C 13.242120 11.693243 11.177441 5.071496 2.591436 29 C 12.212572 10.805523 10.180390 4.217097 3.508166 30 C 10.884719 9.434441 8.843241 2.833002 4.829710 31 C 14.602452 13.098032 12.545058 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348446 14.522011 34 H 5.889415 4.294800 4.493372 4.148704 11.268050 35 H 7.551658 7.062981 6.644054 5.529831 11.009416 36 H 6.067870 4.913155 4.058844 2.554945 9.686194 37 H 10.035476 8.012590 8.053842 3.344276 7.738806 38 H 11.857958 9.953876 9.800540 4.101633 5.628009 39 H 13.965016 12.177803 11.881997 5.842637 3.485584 40 H 12.535095 11.281353 10.550621 4.846351 3.489157 41 H 10.109795 8.807356 8.109421 2.451207 5.648230 42 H 3.933031 3.307922 2.066826 4.950822 12.109467 43 H 4.152502 2.770319 2.082225 5.049816 12.329907 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610200 1.516141 0.000000 15 C 4.748504 4.147526 2.688463 1.558145 0.000000 16 C 5.153485 5.059486 3.900182 2.590438 1.483726 17 C 5.908323 5.761681 4.991182 3.821417 2.455347 18 C 6.492111 5.910999 5.304213 4.363910 2.818571 19 C 5.941255 4.987337 4.491116 3.864086 2.422902 20 C 4.984036 3.929956 3.168299 2.666628 1.473652 21 C 5.514692 4.809110 2.595999 1.471401 1.576113 22 C 6.628898 6.181084 3.869323 2.619494 2.689106 23 C 8.498933 8.396916 6.063805 4.791496 4.901589 24 C 8.812061 8.385777 6.017395 4.834619 4.750670 25 C 10.215645 9.658085 7.288911 6.184712 5.986750 26 C 11.294785 10.882617 8.483288 7.339634 7.202427 27 C 12.588226 12.072726 9.678469 8.584249 8.376420 28 C 12.910125 12.179152 9.842117 8.843017 8.525807 29 C 11.985289 11.104995 8.839440 7.917169 7.532858 30 C 10.620928 9.802403 7.515875 6.549919 6.205130 31 C 14.307710 13.514886 11.197301 10.235467 9.882696 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883739 4.047593 4.417646 34 H 5.199852 5.465490 4.172769 2.767811 2.221938 35 H 7.560444 6.962913 6.334098 5.356712 3.801080 36 H 5.993247 4.922231 2.756508 2.181300 2.207951 37 H 9.261956 9.314100 7.004429 5.732026 5.879289 38 H 11.216935 11.001130 8.601454 7.405146 7.374340 39 H 13.435906 13.013462 10.601829 9.482851 9.313174 40 H 12.418660 11.381282 9.209810 8.389555 7.931444 41 H 9.949245 8.987071 6.786362 5.912690 5.499365 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187085 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059668 3.632843 2.647741 22 C 3.128124 4.172702 4.686533 4.607346 3.886698 23 C 4.790083 5.656432 6.386697 6.666196 6.162329 24 C 4.884369 5.635041 6.061670 6.220495 5.790633 25 C 6.137231 6.716053 6.954565 7.133727 6.849813 26 C 7.198878 7.755528 8.104089 8.401481 8.147727 27 C 8.404928 8.860952 9.076054 9.369880 9.205004 28 C 8.695314 9.062543 9.054548 9.247643 9.157048 29 C 7.845700 8.196763 8.046651 8.117333 8.028849 30 C 6.539408 6.989655 6.936566 6.983361 6.796704 31 C 10.057161 10.353691 10.262136 10.457793 10.434424 32 H 5.712752 6.406058 7.117410 6.712056 5.849987 33 H 5.494585 6.094573 5.990111 4.895001 3.895457 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386718 4.374298 3.697517 2.720656 37 H 5.621164 6.436072 7.254279 7.636088 7.173250 38 H 7.241238 7.862643 8.393984 8.766144 8.459455 39 H 9.260091 9.711653 9.997697 10.355015 10.196832 40 H 8.343312 8.613606 8.285662 8.266401 8.245409 41 H 5.996390 6.431564 6.234621 6.137986 5.939596 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350288 9.046749 9.484216 10.919360 33 H 5.014046 6.459858 8.786278 8.610981 9.787374 34 H 2.967343 3.102831 4.351224 4.743602 6.085933 35 H 4.877097 5.313055 6.774168 6.362240 7.073230 36 H 1.084869 2.121854 4.471040 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151783 6.481433 6.206891 7.345995 43 H 3.050944 4.061717 6.028473 6.063861 7.327110 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255538 13.655724 12.788384 11.412776 33 H 11.072763 12.192601 12.176359 11.025962 9.778853 34 H 7.005844 8.283809 8.744266 8.033633 6.708548 35 H 8.162863 9.021130 8.927873 7.947568 6.963061 36 H 6.255247 7.311948 7.287592 6.188073 4.900785 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728030 9.736724 8.631429 7.368778 43 H 8.446365 9.647110 9.872847 8.940195 7.632243 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136884 5.622684 6.053746 0.000000 35 H 10.050487 8.158381 6.985647 4.186687 0.000000 36 H 8.601260 6.922395 4.898861 3.975930 5.121003 37 H 6.633200 9.729435 9.759409 5.055986 7.586254 38 H 4.580809 11.775667 11.292007 6.888559 8.508552 39 H 2.671459 14.060663 13.174310 9.059518 9.920900 40 H 2.672927 13.270477 11.201629 8.650080 8.128414 41 H 4.597317 10.792742 8.889343 6.311457 6.307765 42 H 11.037752 5.196472 2.577769 4.780638 6.213938 43 H 11.225305 4.789995 3.559137 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619242 2.249332 0.000000 39 H 8.315929 4.701400 2.453659 0.000000 40 H 6.497788 6.335633 4.948827 4.293529 0.000000 41 H 4.081654 4.784157 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872175 10.704138 8.879236 43 H 3.184678 6.905693 8.509047 10.529500 9.356885 41 42 43 41 H 0.000000 42 H 6.531891 0.000000 43 H 6.980842 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183526 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425176127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3419 2678. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2516 1755. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000667 0.000000128 -0.000000196 2 9 0.000000300 0.000001181 -0.000000177 3 9 0.000000820 -0.000000243 0.000000274 4 8 -0.000000442 -0.000000089 -0.000000087 5 1 -0.000000418 -0.000000156 -0.000000100 6 7 0.000000210 -0.000000405 0.000000154 7 7 -0.000000035 -0.000000351 0.000000010 8 7 0.000000147 -0.000000458 0.000000207 9 7 -0.000000074 -0.000000092 -0.000000003 10 7 -0.000000008 0.000000078 0.000000031 11 6 -0.000000084 -0.000000372 0.000000040 12 6 0.000000278 -0.000000566 0.000000243 13 6 0.000000023 -0.000000623 0.000000071 14 6 -0.000000022 -0.000000197 0.000000019 15 6 0.000000237 0.000000073 0.000000033 16 6 0.000000101 0.000000511 -0.000000071 17 6 0.000000393 0.000000806 -0.000000048 18 6 0.000000754 0.000000717 0.000000076 19 6 0.000000896 0.000000432 0.000000174 20 6 0.000000650 0.000000031 0.000000155 21 6 0.000000022 -0.000000219 0.000000072 22 6 -0.000000196 -0.000000047 -0.000000048 23 6 -0.000000711 0.000000158 -0.000000239 24 6 -0.000000401 0.000000071 -0.000000123 25 6 -0.000000317 0.000000057 -0.000000105 26 6 -0.000000609 0.000000168 -0.000000189 27 6 -0.000000513 0.000000237 -0.000000157 28 6 -0.000000163 0.000000095 0.000000011 29 6 0.000000107 -0.000000089 0.000000096 30 6 0.000000060 -0.000000042 0.000000042 31 6 -0.000000054 -0.000000004 -0.000000199 32 1 -0.000000194 -0.000000185 -0.000000033 33 1 0.000000621 -0.000000681 0.000000326 34 1 -0.000000168 0.000000549 -0.000000173 35 1 0.000000951 0.000000948 0.000000041 36 1 0.000000250 -0.000000381 0.000000142 37 1 -0.000000964 0.000000266 -0.000000309 38 1 -0.000000877 0.000000254 -0.000000302 39 1 -0.000000733 0.000000261 -0.000000276 40 1 0.000000424 -0.000000160 0.000000134 41 1 0.000000280 -0.000000150 0.000000102 42 1 0.000000309 -0.000000696 0.000000243 43 1 -0.000000182 -0.000000814 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001181 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 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 90 91 111 DE= -4.32D-11 DEPred=-1.69D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00066 0.00260 0.00345 0.00577 0.00862 Eigenvalues --- 0.01315 0.01534 0.01626 0.01688 0.01830 Eigenvalues --- 0.01903 0.01968 0.02043 0.02088 0.02107 Eigenvalues --- 0.02124 0.02170 0.02181 0.02196 0.02206 Eigenvalues --- 0.02225 0.02234 0.02270 0.02306 0.02408 Eigenvalues --- 0.02483 0.02551 0.02575 0.02637 0.02854 Eigenvalues --- 0.02936 0.03881 0.04396 0.05252 0.05706 Eigenvalues --- 0.05818 0.05908 0.06595 0.06706 0.07523 Eigenvalues --- 0.08160 0.08486 0.09282 0.10501 0.12223 Eigenvalues --- 0.13185 0.14420 0.15786 0.15840 0.15957 Eigenvalues --- 0.16000 0.16004 0.16016 0.16057 0.16062 Eigenvalues --- 0.16432 0.17805 0.19468 0.20531 0.21129 Eigenvalues --- 0.22046 0.22613 0.22702 0.23009 0.23916 Eigenvalues --- 0.24032 0.24177 0.24418 0.24558 0.24989 Eigenvalues --- 0.25107 0.25844 0.26438 0.27068 0.28326 Eigenvalues --- 0.29485 0.30482 0.30847 0.31960 0.32790 Eigenvalues --- 0.33242 0.34369 0.34716 0.34954 0.35147 Eigenvalues --- 0.35298 0.35371 0.35378 0.35450 0.35473 Eigenvalues --- 0.35492 0.35646 0.35705 0.35784 0.35887 Eigenvalues --- 0.36002 0.36252 0.37236 0.41132 0.42465 Eigenvalues --- 0.42736 0.43464 0.45570 0.46112 0.46640 Eigenvalues --- 0.46925 0.48180 0.49018 0.49117 0.49833 Eigenvalues --- 0.51368 0.51705 0.52410 0.52987 0.54288 Eigenvalues --- 0.54647 0.56525 0.57592 0.59544 0.61413 Eigenvalues --- 0.64890 0.69334 1.32456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.07377210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68333 0.31667 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 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 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0.00472 -0.00000 -0.00000 0.00000 -0.00000 0.00472 D91 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13700 -0.00000 -0.00000 0.00000 0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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 0.000010 0.000004 NO Predicted change in Energy=-1.474253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674407 5.298339 7.287578 2 9 0 -1.138055 7.910563 3.752450 3 9 0 3.818682 9.714065 3.890301 4 8 0 3.131793 5.688424 4.876428 5 1 0 3.392947 5.428574 3.966937 6 7 0 5.362002 7.361404 0.982709 7 7 0 4.546674 5.968689 2.548584 8 7 0 5.013010 7.103289 3.124373 9 7 0 2.002960 7.549962 8.467924 10 7 0 -0.396910 9.351694 15.462551 11 6 0 4.776071 6.175407 1.265695 12 6 0 5.488602 7.918881 2.171548 13 6 0 4.923093 7.276442 4.564235 14 6 0 3.513661 7.003144 5.051569 15 6 0 2.371902 8.053205 4.904677 16 6 0 1.031608 7.535108 4.535047 17 6 0 0.075973 8.370224 4.094163 18 6 0 0.272268 9.802951 4.216008 19 6 0 1.549417 10.217243 4.189895 20 6 0 2.586962 9.407346 4.364583 21 6 0 3.010202 7.632047 6.282840 22 6 0 2.259033 6.940584 7.350209 23 6 0 1.041810 5.497519 8.870140 24 6 0 1.310582 6.747819 9.347473 25 6 0 0.937083 7.290389 10.666673 26 6 0 0.276683 6.508477 11.620244 27 6 0 -0.068660 7.033715 12.852553 28 6 0 0.244939 8.362045 13.155135 29 6 0 0.905607 9.152191 12.211262 30 6 0 1.246251 8.617243 10.980731 31 6 0 -0.110344 8.910285 14.432090 32 1 0 4.511069 5.444696 0.515196 33 1 0 5.902927 8.892681 2.386242 34 1 0 0.828073 6.477922 4.636194 35 1 0 -0.575473 10.420206 4.506554 36 1 0 3.610367 8.438054 6.691615 37 1 0 0.516735 4.688297 9.354597 38 1 0 0.028837 5.475524 11.404408 39 1 0 -0.579983 6.420441 13.585442 40 1 0 1.148450 10.182052 12.446496 41 1 0 1.757962 9.222392 10.243134 42 1 0 5.251687 8.282842 4.804688 43 1 0 5.584097 6.553621 5.049829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218313 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844255 4.942958 4.201196 0.000000 5 H 3.741256 5.170711 4.307268 0.981273 0.000000 6 N 7.589860 7.086874 4.046102 4.788919 4.064312 7 N 5.581877 6.126689 4.044505 2.738484 1.906446 8 N 5.633506 6.235525 2.971400 2.934368 2.477738 9 N 2.563391 5.677297 5.379109 4.199814 5.166356 10 N 9.356828 11.821701 12.321505 11.744671 12.724112 11 C 6.830274 6.646172 4.508575 3.997273 3.125300 12 C 6.898485 6.812628 2.994233 4.224436 3.717099 13 C 4.677975 6.148058 2.759695 2.414129 2.472393 14 C 3.359904 4.914223 2.964907 1.380213 1.915795 15 C 3.708639 3.696996 2.424991 2.484034 2.968262 16 C 3.604546 2.336849 3.596016 2.817368 3.214990 17 C 4.710559 1.342356 3.981876 4.140293 4.435291 18 C 5.629571 2.405208 3.562448 5.053946 5.379205 19 C 5.814368 3.568562 2.343610 4.846179 5.136114 20 C 5.124509 4.060889 1.355048 3.793311 4.079015 21 C 2.870547 4.867081 3.273023 2.402177 3.219503 22 C 1.744328 5.042315 4.700602 2.906752 3.875366 23 C 1.715912 6.063443 7.091479 4.511564 5.438198 24 C 2.544903 6.217080 6.698500 4.942608 5.918346 25 C 3.991265 7.245501 7.752227 6.396091 7.374556 26 C 4.710633 8.116004 9.087000 7.369071 8.333691 27 C 6.084305 9.204583 10.130038 8.698925 9.670232 28 C 6.771847 9.514568 10.021813 9.166198 10.145846 29 C 6.299675 8.790319 8.834031 8.411503 9.381955 30 C 4.983756 7.644106 7.621983 7.028213 7.998076 31 C 8.202167 10.775451 11.278857 10.592569 11.572155 32 H 7.343925 6.962250 5.486187 4.580627 3.628357 33 H 7.404240 7.239234 2.698322 4.914008 4.560552 34 H 3.022835 2.588267 4.469085 2.447069 2.850897 35 H 6.247365 2.680201 4.492994 6.022490 6.399682 36 H 3.736432 5.609318 3.085280 3.329325 4.065478 37 H 2.446410 6.671235 8.125252 5.281362 6.152031 38 H 4.437069 8.114402 9.422842 7.231057 8.163052 39 H 6.782661 9.960906 11.144145 9.495266 10.453880 40 H 7.123322 9.272227 8.975389 9.023983 9.976785 41 H 4.913297 7.227502 6.696775 6.570988 7.513779 42 H 5.279104 6.486494 2.222162 3.351135 3.507648 43 H 4.676423 6.979385 3.801263 2.606229 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633965 6.149264 0.000000 10 N 15.709620 14.235669 13.658447 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206258 14.606265 13 C 3.609320 2.432027 1.453021 4.882701 12.303755 14 C 4.483340 2.898646 2.443800 3.775276 11.366477 15 C 4.980072 3.824397 3.323744 3.617471 10.991865 16 C 5.603713 4.330750 4.245943 4.051082 11.169198 17 C 6.216186 5.305031 5.188444 4.849319 11.420470 18 C 6.505441 5.979332 5.563674 5.113711 11.275467 19 C 5.742618 5.452308 4.777920 5.061780 11.472146 20 C 4.829472 4.354617 3.568264 4.541843 11.492235 21 C 5.804792 4.367170 3.777134 2.407460 9.941463 22 C 7.095813 5.406800 5.046637 1.298538 8.870038 23 C 9.184209 7.243489 7.166781 2.301763 7.770744 24 C 9.314493 7.569955 7.249917 1.377109 6.862206 25 C 10.647258 8.982171 8.575224 2.457228 5.387853 26 C 11.821384 10.040877 9.745072 3.741905 4.827104 27 C 13.057285 11.340519 10.975687 4.876792 3.506118 28 C 13.242114 11.693246 11.177439 5.071496 2.591436 29 C 12.212567 10.805527 10.180389 4.217097 3.508166 30 C 10.884714 9.434444 8.843240 2.833002 4.829710 31 C 14.602447 13.098035 12.545057 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600502 16.210376 33 H 2.146465 3.227306 2.130426 7.348435 14.522001 34 H 5.889398 4.294814 4.493371 4.148708 11.268058 35 H 7.551646 7.063005 6.644057 5.529834 11.009427 36 H 6.067867 4.913160 4.058845 2.554944 9.686192 37 H 10.035468 8.012592 8.053841 3.344276 7.738806 38 H 11.857951 9.953878 9.800539 4.101633 5.628009 39 H 13.965010 12.177805 11.881995 5.842637 3.485584 40 H 12.535090 11.281357 10.550620 4.846351 3.489157 41 H 10.109790 8.807360 8.109420 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950822 12.109465 43 H 4.152506 2.770310 2.082224 5.049813 12.329900 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610192 1.516141 0.000000 15 C 4.748509 4.147512 2.688463 1.558146 0.000000 16 C 5.153490 5.059467 3.900182 2.590438 1.483725 17 C 5.908331 5.761659 4.991182 3.821418 2.455346 18 C 6.492123 5.910979 5.304213 4.363910 2.818571 19 C 5.941269 4.987321 4.491116 3.864087 2.422902 20 C 4.984048 3.929943 3.168299 2.666629 1.473652 21 C 5.514693 4.809102 2.595999 1.471400 1.576113 22 C 6.628898 6.181077 3.869323 2.619494 2.689106 23 C 8.498930 8.396909 6.063806 4.791496 4.901589 24 C 8.812060 8.385770 6.017395 4.834619 4.750670 25 C 10.215644 9.658078 7.288910 6.184711 5.986751 26 C 11.294783 10.882610 8.483287 7.339634 7.202428 27 C 12.588225 12.072720 9.678468 8.584248 8.376422 28 C 12.910125 12.179146 9.842115 8.843017 8.525809 29 C 11.985290 11.104988 8.839437 7.917169 7.532860 30 C 10.620928 9.802396 7.515872 6.549918 6.205132 31 C 14.307710 13.514880 11.197298 10.235466 9.882698 32 H 1.080469 3.133793 4.463157 4.899210 5.536054 33 H 3.147857 1.079836 2.883740 4.047581 4.417621 34 H 5.199853 5.465471 4.172769 2.767811 2.221938 35 H 7.560456 6.962893 6.334098 5.356712 3.801080 36 H 5.993250 4.922227 2.756508 2.181300 2.207951 37 H 9.261953 9.314093 7.004431 5.732027 5.879289 38 H 11.216932 11.001124 8.601454 7.405146 7.374340 39 H 13.435904 13.013456 10.601828 9.482851 9.313175 40 H 12.418661 11.381275 9.209806 8.389554 7.931447 41 H 9.949247 8.987064 6.786359 5.912689 5.499368 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887881 3.187092 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734289 4.059668 3.632843 2.647740 22 C 3.128125 4.172704 4.686533 4.607345 3.886697 23 C 4.790084 5.656432 6.386696 6.666195 6.162328 24 C 4.884372 5.635044 6.061672 6.220495 5.790632 25 C 6.137235 6.716058 6.954569 7.133728 6.849813 26 C 7.198882 7.755532 8.104091 8.401481 8.147727 27 C 8.404933 8.860958 9.076057 9.369881 9.205003 28 C 8.695320 9.062551 9.054555 9.247646 9.157048 29 C 7.845707 8.196772 8.046658 8.117337 8.028850 30 C 6.539414 6.989663 6.936572 6.983364 6.796704 31 C 10.057167 10.353700 10.262143 10.457796 10.434425 32 H 5.712764 6.406075 7.117431 6.712079 5.850006 33 H 5.494554 6.094535 5.990072 4.894965 3.895426 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386718 4.374297 3.697516 2.720654 37 H 5.621164 6.436072 7.254277 7.636087 7.173249 38 H 7.241240 7.862645 8.393985 8.766143 8.459454 39 H 9.260095 9.711658 9.997700 10.355016 10.196832 40 H 8.343320 8.613616 8.285671 8.266406 8.245410 41 H 5.996397 6.431572 6.234628 6.137990 5.939597 42 H 4.294285 5.224988 5.239455 4.222165 2.925570 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348451 7.350289 9.046747 9.484216 10.919361 33 H 5.014034 6.459846 8.786269 8.610970 9.787363 34 H 2.967344 3.102834 4.351226 4.743607 6.085939 35 H 4.877098 5.313056 6.774166 6.362242 7.073234 36 H 1.084869 2.121854 4.471041 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481434 6.206892 7.345995 43 H 3.050944 4.061716 6.028474 6.063859 7.327107 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255538 13.655726 12.788387 11.412779 33 H 11.072753 12.192592 12.176349 11.025950 9.778842 34 H 7.005849 8.283815 8.744274 8.033641 6.708555 35 H 8.162866 9.021136 8.927881 7.947578 6.963069 36 H 6.255246 7.311947 7.287591 6.188071 4.900783 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728029 9.736723 8.631427 7.368776 43 H 8.446363 9.647107 9.872841 8.940188 7.632238 31 32 33 34 35 31 C 0.000000 32 H 15.068102 0.000000 33 H 13.463365 4.162533 0.000000 34 H 10.136892 5.622690 6.053717 0.000000 35 H 10.050496 8.158403 6.985608 4.186687 0.000000 36 H 8.601258 6.922399 4.898852 3.975931 5.121002 37 H 6.633200 9.729432 9.759400 5.055987 7.586252 38 H 4.580809 11.775665 11.291998 6.888563 8.508552 39 H 2.671459 14.060662 13.174300 9.059523 9.920905 40 H 2.672927 13.270481 11.201618 8.650088 8.128426 41 H 4.597317 10.792746 8.889331 6.311464 6.307775 42 H 11.037750 5.196473 2.577770 4.780637 6.213936 43 H 11.225299 4.789989 3.559150 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619242 2.249332 0.000000 39 H 8.315928 4.701400 2.453659 0.000000 40 H 6.497786 6.335633 4.948827 4.293529 0.000000 41 H 4.081652 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872176 10.704138 8.879233 43 H 3.184676 6.905695 8.509047 10.529497 9.356878 41 42 43 41 H 0.000000 42 H 6.531889 0.000000 43 H 6.980836 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183523 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424390201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000011 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2480 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000654 0.000000101 -0.000000199 2 9 0.000000285 0.000001170 -0.000000166 3 9 0.000000774 -0.000000226 0.000000240 4 8 -0.000000409 -0.000000139 -0.000000094 5 1 -0.000000433 -0.000000089 -0.000000071 6 7 0.000000356 -0.000000425 0.000000234 7 7 -0.000000312 -0.000000348 0.000000004 8 7 0.000000103 -0.000000505 0.000000079 9 7 -0.000000128 -0.000000064 -0.000000024 10 7 -0.000000012 0.000000047 -0.000000074 11 6 -0.000000061 -0.000000290 0.000000055 12 6 0.000000423 -0.000000576 0.000000168 13 6 0.000000065 -0.000000577 0.000000183 14 6 -0.000000099 -0.000000258 0.000000075 15 6 0.000000296 0.000000106 0.000000018 16 6 0.000000128 0.000000493 -0.000000083 17 6 0.000000339 0.000000779 -0.000000061 18 6 0.000000818 0.000000750 0.000000038 19 6 0.000000940 0.000000344 0.000000170 20 6 0.000000595 0.000000112 0.000000182 21 6 0.000000069 -0.000000177 0.000000074 22 6 -0.000000215 -0.000000064 -0.000000050 23 6 -0.000000689 0.000000170 -0.000000224 24 6 -0.000000379 0.000000031 -0.000000113 25 6 -0.000000301 0.000000055 -0.000000095 26 6 -0.000000575 0.000000163 -0.000000188 27 6 -0.000000510 0.000000147 -0.000000193 28 6 -0.000000155 0.000000047 -0.000000076 29 6 0.000000134 -0.000000044 0.000000020 30 6 0.000000041 -0.000000049 0.000000016 31 6 -0.000000098 0.000000103 0.000000075 32 1 -0.000000241 -0.000000162 -0.000000030 33 1 0.000000640 -0.000000740 0.000000319 34 1 -0.000000174 0.000000538 -0.000000162 35 1 0.000000921 0.000000961 0.000000067 36 1 0.000000254 -0.000000396 0.000000152 37 1 -0.000000956 0.000000283 -0.000000327 38 1 -0.000000856 0.000000257 -0.000000286 39 1 -0.000000728 0.000000258 -0.000000247 40 1 0.000000392 -0.000000129 0.000000140 41 1 0.000000258 -0.000000140 0.000000102 42 1 0.000000335 -0.000000697 0.000000239 43 1 -0.000000182 -0.000000820 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 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 90 91 112 DE= 2.68D-11 DEPred=-1.47D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00057 0.00252 0.00317 0.00572 0.00826 Eigenvalues --- 0.01339 0.01535 0.01632 0.01666 0.01830 Eigenvalues --- 0.01903 0.01969 0.02034 0.02087 0.02111 Eigenvalues --- 0.02123 0.02170 0.02183 0.02198 0.02205 Eigenvalues --- 0.02225 0.02234 0.02272 0.02304 0.02407 Eigenvalues --- 0.02465 0.02549 0.02577 0.02631 0.02814 Eigenvalues --- 0.02930 0.03869 0.04407 0.05245 0.05707 Eigenvalues --- 0.05818 0.05913 0.06588 0.06712 0.07505 Eigenvalues --- 0.08171 0.08458 0.09282 0.10531 0.12230 Eigenvalues --- 0.13176 0.14443 0.15743 0.15797 0.15957 Eigenvalues --- 0.16000 0.16004 0.16016 0.16058 0.16061 Eigenvalues --- 0.16432 0.17811 0.19466 0.20600 0.21127 Eigenvalues --- 0.22029 0.22566 0.22683 0.23004 0.23932 Eigenvalues --- 0.24024 0.24151 0.24417 0.24515 0.24986 Eigenvalues --- 0.25103 0.25842 0.26374 0.27066 0.28332 Eigenvalues --- 0.29460 0.30459 0.30808 0.31958 0.32801 Eigenvalues --- 0.33206 0.34374 0.34751 0.34962 0.35139 Eigenvalues --- 0.35296 0.35372 0.35380 0.35448 0.35467 Eigenvalues --- 0.35484 0.35646 0.35693 0.35765 0.35883 Eigenvalues --- 0.36002 0.36241 0.37294 0.41035 0.42481 Eigenvalues --- 0.42734 0.43098 0.45247 0.46108 0.46680 Eigenvalues --- 0.46920 0.48166 0.49002 0.49090 0.49735 Eigenvalues --- 0.51397 0.51697 0.52401 0.53055 0.54255 Eigenvalues --- 0.54647 0.56532 0.57388 0.59528 0.60977 Eigenvalues --- 0.64891 0.69564 1.32272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.93629094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77028 0.22972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19822 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 -0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 -0.00000 -0.00000 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D92 -3.13700 0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 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=-6.092032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674418 5.298334 7.287582 2 9 0 -1.138057 7.910561 3.752464 3 9 0 3.818680 9.714061 3.890296 4 8 0 3.131795 5.688422 4.876428 5 1 0 3.392940 5.428576 3.966934 6 7 0 5.362008 7.361407 0.982706 7 7 0 4.546657 5.968699 2.548576 8 7 0 5.013007 7.103290 3.124369 9 7 0 2.002963 7.549961 8.467924 10 7 0 -0.396924 9.351700 15.462543 11 6 0 4.776060 6.175418 1.265688 12 6 0 5.488613 7.918878 2.171547 13 6 0 4.923093 7.276440 4.564232 14 6 0 3.513663 7.003142 5.051569 15 6 0 2.371904 8.053203 4.904679 16 6 0 1.031608 7.535106 4.535053 17 6 0 0.075972 8.370222 4.094173 18 6 0 0.272268 9.802949 4.216016 19 6 0 1.549417 10.217240 4.189899 20 6 0 2.586962 9.407344 4.364584 21 6 0 3.010206 7.632045 6.282841 22 6 0 2.259039 6.940582 7.350211 23 6 0 1.041820 5.497515 8.870143 24 6 0 1.310587 6.747817 9.347474 25 6 0 0.937085 7.290389 10.666673 26 6 0 0.276681 6.508478 11.620243 27 6 0 -0.068666 7.033718 12.852550 28 6 0 0.244933 8.362049 13.155132 29 6 0 0.905604 9.152193 12.211260 30 6 0 1.246251 8.617243 10.980731 31 6 0 -0.110355 8.910290 14.432084 32 1 0 4.511049 5.444712 0.515186 33 1 0 5.902952 8.892672 2.386245 34 1 0 0.828074 6.477920 4.636201 35 1 0 -0.575472 10.420204 4.506566 36 1 0 3.610372 8.438052 6.691615 37 1 0 0.516747 4.688293 9.354602 38 1 0 0.028836 5.475525 11.404407 39 1 0 -0.579991 6.420445 13.585438 40 1 0 1.148446 10.182054 12.446493 41 1 0 1.757965 9.222391 10.243134 42 1 0 5.251689 8.282840 4.804686 43 1 0 5.584099 6.553618 5.049823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218315 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170705 4.307263 0.981273 0.000000 6 N 7.589865 7.086888 4.046100 4.788925 4.064318 7 N 5.581875 6.126676 4.044491 2.738482 1.906445 8 N 5.633506 6.235526 2.971395 2.934369 2.477741 9 N 2.563391 5.677289 5.379111 4.199814 5.166356 10 N 9.356828 11.821681 12.321507 11.744672 12.724112 11 C 6.830276 6.646169 4.508564 3.997276 3.125303 12 C 6.898489 6.812645 2.994238 4.224442 3.717104 13 C 4.677973 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708641 3.696996 2.424992 2.484034 2.968257 16 C 3.604548 2.336849 3.596016 2.817368 3.214984 17 C 4.710561 1.342356 3.981876 4.140294 4.435285 18 C 5.629573 2.405208 3.562448 5.053946 5.379199 19 C 5.814370 3.568562 2.343610 4.846178 5.136108 20 C 5.124511 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867081 3.273025 2.402177 3.219502 22 C 1.744328 5.042312 4.700604 2.906753 3.875366 23 C 1.715912 6.063440 7.091480 4.511564 5.438197 24 C 2.544903 6.217072 6.698502 4.942608 5.918345 25 C 3.991265 7.245489 7.752229 6.396092 7.374556 26 C 4.710633 8.115989 9.087002 7.369071 8.333691 27 C 6.084305 9.204566 10.130039 8.698925 9.670232 28 C 6.771847 9.514551 10.021815 9.166198 10.145846 29 C 6.299675 8.790303 8.834033 8.411504 9.381955 30 C 4.983756 7.644094 7.621985 7.028213 7.998076 31 C 8.202167 10.775432 11.278859 10.592570 11.572156 32 H 7.343926 6.962240 5.486172 4.580629 3.628359 33 H 7.404247 7.239261 2.698341 4.914015 4.560559 34 H 3.022837 2.588267 4.469084 2.447069 2.850892 35 H 6.247368 2.680201 4.492994 6.022490 6.399676 36 H 3.736432 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114387 9.422843 7.231058 8.163052 39 H 6.782661 9.960887 11.144146 9.495266 10.453881 40 H 7.123322 9.272212 8.975392 9.023984 9.976785 41 H 4.913297 7.227492 6.696778 6.570988 7.513779 42 H 5.279102 6.486496 2.222165 3.351135 3.507649 43 H 4.676420 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709623 14.235668 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606270 13 C 3.609320 2.432028 1.453021 4.882703 12.303759 14 C 4.483344 2.898642 2.443800 3.775276 11.366478 15 C 4.980078 3.824387 3.323742 3.617469 10.991861 16 C 5.603723 4.330738 4.245943 4.051077 11.169188 17 C 6.216197 5.305017 5.188444 4.849312 11.420455 18 C 6.505450 5.979317 5.563673 5.113705 11.275452 19 C 5.742624 5.452293 4.777918 5.061776 11.472136 20 C 4.829476 4.354603 3.568261 4.541842 11.492231 21 C 5.804795 4.367166 3.777134 2.407460 9.941463 22 C 7.095817 5.406797 5.046638 1.298538 8.870038 23 C 9.184214 7.243488 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575225 2.457228 5.387853 26 C 11.821389 10.040877 9.745074 3.741905 4.827104 27 C 13.057289 11.340519 10.975689 4.876792 3.506118 28 C 13.242118 11.693245 11.177442 5.071496 2.591436 29 C 12.212570 10.805525 10.180390 4.217097 3.508166 30 C 10.884717 9.434442 8.843241 2.833002 4.829710 31 C 14.602451 13.098034 12.545059 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348442 14.522009 34 H 5.889409 4.294805 4.493372 4.148703 11.268048 35 H 7.551655 7.062990 6.644056 5.529827 11.009406 36 H 6.067869 4.913156 4.058844 2.554945 9.686195 37 H 10.035474 8.012590 8.053842 3.344276 7.738806 38 H 11.857956 9.953877 9.800541 4.101634 5.628009 39 H 13.965014 12.177805 11.881998 5.842637 3.485584 40 H 12.535093 11.281354 10.550621 4.846351 3.489157 41 H 10.109793 8.807357 8.109421 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950823 12.109469 43 H 4.152504 2.770316 2.082224 5.049817 12.329909 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147521 2.688463 1.558146 0.000000 16 C 5.153486 5.059480 3.900182 2.590438 1.483726 17 C 5.908326 5.761674 4.991182 3.821418 2.455346 18 C 6.492116 5.910993 5.304214 4.363910 2.818571 19 C 5.941260 4.987332 4.491116 3.864086 2.422902 20 C 4.984040 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181082 3.869324 2.619494 2.689105 23 C 8.498932 8.396914 6.063805 4.791496 4.901589 24 C 8.812061 8.385775 6.017396 4.834619 4.750669 25 C 10.215645 9.658083 7.288912 6.184712 5.986748 26 C 11.294784 10.882616 8.483290 7.339634 7.202425 27 C 12.588226 12.072725 9.678471 8.584249 8.376418 28 C 12.910125 12.179151 9.842118 8.843017 8.525805 29 C 11.985289 11.104993 8.839440 7.917169 7.532857 30 C 10.620928 9.802401 7.515875 6.549919 6.205130 31 C 14.307710 13.514885 11.197302 10.235467 9.882694 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199852 5.465484 4.172769 2.767811 2.221938 35 H 7.560449 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732026 5.879289 38 H 11.216934 11.001129 8.601456 7.405146 7.374338 39 H 13.435906 13.013461 10.601832 9.482851 9.313171 40 H 12.418660 11.381279 9.209809 8.389555 7.931444 41 H 9.949245 8.987069 6.786361 5.912689 5.499365 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686532 4.607344 3.886697 23 C 4.790082 5.656430 6.386695 6.666194 6.162328 24 C 4.884368 5.635038 6.061666 6.220492 5.790631 25 C 6.137229 6.716049 6.954560 7.133723 6.849811 26 C 7.198874 7.755521 8.104081 8.401475 8.147724 27 C 8.404924 8.860945 9.076045 9.369873 9.205000 28 C 8.695312 9.062538 9.054542 9.247638 9.157045 29 C 7.845699 8.196760 8.046646 8.117330 8.028847 30 C 6.539407 6.989653 6.936563 6.983358 6.796702 31 C 10.057158 10.353686 10.262128 10.457787 10.434421 32 H 5.712756 6.406064 7.117418 6.712064 5.849993 33 H 5.494575 6.094560 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374297 3.697516 2.720655 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241232 7.862634 8.393975 8.766137 8.459451 39 H 9.260086 9.711645 9.997687 10.355008 10.196828 40 H 8.343312 8.613605 8.285659 8.266399 8.245408 41 H 5.996392 6.431564 6.234620 6.137986 5.939595 42 H 4.294286 5.224990 5.239457 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046748 9.484216 10.919360 33 H 5.014042 6.459854 8.786275 8.610977 9.787371 34 H 2.967344 3.102832 4.351223 4.743602 6.085932 35 H 4.877097 5.313053 6.774165 6.362235 7.073223 36 H 1.084869 2.121854 4.471041 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481434 6.206892 7.345996 43 H 3.050944 4.061717 6.028474 6.063862 7.327112 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255538 13.655725 12.788385 11.412777 33 H 11.072761 12.192599 12.176357 11.025958 9.778850 34 H 7.005841 8.283806 8.744265 8.033633 6.708549 35 H 8.162853 9.021120 8.927864 7.947563 6.963057 36 H 6.255248 7.311949 7.287593 6.188073 4.900785 37 H 2.916134 4.251984 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728032 9.736726 8.631429 7.368778 43 H 8.446368 9.647113 9.872849 8.940195 7.632243 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136882 5.622685 6.053736 0.000000 35 H 10.050477 8.158390 6.985635 4.186687 0.000000 36 H 8.601261 6.922396 4.898858 3.975931 5.121001 37 H 6.633200 9.729434 9.759406 5.055986 7.586251 38 H 4.580809 11.775666 11.292005 6.888555 8.508540 39 H 2.671459 14.060663 13.174308 9.059514 9.920888 40 H 2.672927 13.270478 11.201626 8.650081 8.128410 41 H 4.597317 10.792743 8.889339 6.311459 6.307765 42 H 11.037754 5.196472 2.577769 4.780638 6.213937 43 H 11.225308 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619243 2.249332 0.000000 39 H 8.315930 4.701400 2.453659 0.000000 40 H 6.497787 6.335633 4.948827 4.293529 0.000000 41 H 4.081653 4.784157 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872178 10.704141 8.879236 43 H 3.184677 6.905694 8.509052 10.529505 9.356884 41 42 43 41 H 0.000000 42 H 6.531890 0.000000 43 H 6.980840 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183527 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426136534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3357. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2475 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2542 1354. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000668 0.000000109 -0.000000215 2 9 0.000000260 0.000001163 -0.000000186 3 9 0.000000726 -0.000000254 0.000000302 4 8 -0.000000433 -0.000000103 -0.000000106 5 1 -0.000000422 -0.000000151 -0.000000091 6 7 0.000000227 -0.000000455 0.000000058 7 7 -0.000000047 -0.000000255 0.000000019 8 7 0.000000083 -0.000000527 0.000000208 9 7 -0.000000096 -0.000000104 0.000000009 10 7 0.000000014 0.000000039 -0.000000060 11 6 -0.000000088 -0.000000381 0.000000057 12 6 0.000000305 -0.000000575 0.000000349 13 6 0.000000042 -0.000000599 0.000000060 14 6 -0.000000021 -0.000000165 0.000000022 15 6 0.000000206 0.000000070 0.000000015 16 6 0.000000115 0.000000526 -0.000000054 17 6 0.000000448 0.000000801 -0.000000043 18 6 0.000000709 0.000000684 0.000000060 19 6 0.000000898 0.000000471 0.000000162 20 6 0.000000799 0.000000008 0.000000150 21 6 0.000000050 -0.000000211 0.000000069 22 6 -0.000000215 -0.000000042 -0.000000040 23 6 -0.000000712 0.000000176 -0.000000227 24 6 -0.000000379 0.000000088 -0.000000106 25 6 -0.000000314 0.000000055 -0.000000095 26 6 -0.000000559 0.000000180 -0.000000237 27 6 -0.000000513 0.000000094 -0.000000187 28 6 -0.000000136 0.000000055 -0.000000082 29 6 0.000000152 -0.000000009 -0.000000017 30 6 0.000000033 -0.000000091 0.000000002 31 6 -0.000000135 0.000000125 0.000000105 32 1 -0.000000199 -0.000000173 -0.000000032 33 1 0.000000631 -0.000000657 0.000000322 34 1 -0.000000172 0.000000560 -0.000000169 35 1 0.000000945 0.000000957 0.000000041 36 1 0.000000250 -0.000000389 0.000000146 37 1 -0.000000966 0.000000266 -0.000000315 38 1 -0.000000856 0.000000254 -0.000000280 39 1 -0.000000724 0.000000252 -0.000000231 40 1 0.000000394 -0.000000127 0.000000148 41 1 0.000000248 -0.000000138 0.000000105 42 1 0.000000306 -0.000000721 0.000000238 43 1 -0.000000190 -0.000000809 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 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 90 91 113 DE= -1.46D-11 DEPred=-6.09D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00256 0.00325 0.00571 0.00827 Eigenvalues --- 0.01340 0.01534 0.01630 0.01672 0.01830 Eigenvalues --- 0.01903 0.01970 0.02035 0.02087 0.02113 Eigenvalues --- 0.02123 0.02170 0.02183 0.02198 0.02203 Eigenvalues --- 0.02225 0.02234 0.02273 0.02304 0.02407 Eigenvalues --- 0.02469 0.02550 0.02577 0.02630 0.02815 Eigenvalues --- 0.02939 0.03865 0.04405 0.05243 0.05707 Eigenvalues --- 0.05831 0.05917 0.06590 0.06711 0.07509 Eigenvalues --- 0.08178 0.08458 0.09283 0.10532 0.12347 Eigenvalues --- 0.13173 0.14468 0.15751 0.15797 0.15956 Eigenvalues --- 0.16000 0.16004 0.16016 0.16059 0.16062 Eigenvalues --- 0.16432 0.17828 0.19459 0.20584 0.21126 Eigenvalues --- 0.22032 0.22591 0.22683 0.23004 0.23937 Eigenvalues --- 0.24021 0.24167 0.24417 0.24522 0.24987 Eigenvalues --- 0.25102 0.25841 0.26370 0.27079 0.28338 Eigenvalues --- 0.29456 0.30451 0.30833 0.31957 0.32814 Eigenvalues --- 0.33210 0.34376 0.34747 0.34963 0.35146 Eigenvalues --- 0.35291 0.35372 0.35382 0.35448 0.35466 Eigenvalues --- 0.35483 0.35647 0.35693 0.35767 0.35883 Eigenvalues --- 0.36001 0.36241 0.37301 0.41027 0.42534 Eigenvalues --- 0.42735 0.43147 0.45385 0.46109 0.46717 Eigenvalues --- 0.46923 0.48166 0.48994 0.49129 0.49770 Eigenvalues --- 0.51414 0.51708 0.52409 0.53102 0.54258 Eigenvalues --- 0.54650 0.56549 0.57418 0.59528 0.60990 Eigenvalues --- 0.64891 0.69559 1.32423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.02803188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.52349195D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 -0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A30 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A31 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A33 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 -0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 -0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A41 2.05887 -0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12490 A43 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A44 2.18784 0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 0.00000 0.00000 2.15438 A47 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A48 1.93570 -0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 -0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93504 A53 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A54 2.24654 0.00000 0.00000 -0.00000 -0.00000 2.24654 A55 1.99235 0.00000 0.00000 0.00000 0.00000 1.99235 A56 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A57 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A58 2.12208 -0.00000 0.00000 -0.00000 -0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 -0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D4 3.13526 0.00000 0.00000 -0.00001 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2.23417 -0.00000 0.00000 -0.00003 -0.00003 2.23414 D24 0.08250 -0.00000 0.00000 -0.00003 -0.00003 0.08247 D25 -1.98994 -0.00000 0.00000 -0.00003 -0.00003 -1.98997 D26 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D27 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12877 D28 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D29 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D30 1.14014 -0.00000 0.00000 -0.00000 -0.00000 1.14013 D31 -1.37352 -0.00000 0.00000 -0.00000 -0.00000 -1.37352 D32 -2.68108 0.00000 0.00000 -0.00000 -0.00000 -2.68109 D33 -3.03255 -0.00000 0.00000 -0.00000 -0.00000 -3.03255 D34 0.73698 -0.00000 0.00000 -0.00000 -0.00000 0.73698 D35 -0.57059 -0.00000 0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93417 -0.00000 0.00000 -0.00000 -0.00000 -0.93417 D37 2.83536 -0.00000 0.00000 -0.00000 -0.00000 2.83536 D38 1.52780 -0.00000 0.00000 -0.00000 -0.00000 1.52779 D39 -0.04784 -0.00000 0.00000 -0.00000 -0.00000 -0.04784 D40 -2.56729 -0.00000 0.00000 -0.00000 -0.00000 -2.56730 D41 2.45172 -0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 0.00000 0.00000 -2.35269 D46 0.21415 -0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08181 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06643 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 -0.00000 0.00000 -0.00001 -0.00001 1.25107 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12202 -0.00000 0.00000 -0.00001 -0.00001 -0.12203 D76 2.99479 -0.00000 0.00000 -0.00001 -0.00001 2.99479 D77 1.21133 0.00000 0.00000 -0.00000 -0.00000 1.21132 D78 -1.95504 -0.00000 0.00000 -0.00001 -0.00001 -1.95505 D79 -2.71494 -0.00000 0.00000 -0.00001 -0.00001 -2.71494 D80 0.40188 -0.00000 0.00000 -0.00001 -0.00001 0.40187 D81 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13544 0.00000 0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13828 -0.00000 0.00000 0.00001 0.00001 -3.13827 D84 0.00147 0.00000 0.00000 0.00001 0.00001 0.00148 D85 -3.10037 0.00000 0.00000 0.00007 0.00007 -3.10030 D86 0.04135 0.00000 0.00000 0.00007 0.00007 0.04142 D87 0.04315 0.00000 0.00000 0.00007 0.00007 0.04322 D88 -3.09832 0.00000 0.00000 0.00007 0.00007 -3.09825 D89 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D90 0.00472 -0.00000 0.00000 0.00001 0.00001 0.00473 D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00001 0.00001 -3.13699 D93 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00001 -0.00001 3.13766 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000039 0.000004 NO Predicted change in Energy=-1.300261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674388 5.298343 7.287570 2 9 0 -1.138048 7.910601 3.752443 3 9 0 3.818704 9.714063 3.890313 4 8 0 3.131779 5.688424 4.876423 5 1 0 3.392936 5.428572 3.966934 6 7 0 5.361996 7.361394 0.982710 7 7 0 4.546675 5.968676 2.548586 8 7 0 5.013009 7.103276 3.124375 9 7 0 2.002960 7.549960 8.467924 10 7 0 -0.396914 9.351689 15.462551 11 6 0 4.776068 6.175396 1.265697 12 6 0 5.488597 7.918870 2.171549 13 6 0 4.923092 7.276428 4.564237 14 6 0 3.513658 7.003140 5.051569 15 6 0 2.371908 8.053211 4.904678 16 6 0 1.031610 7.535126 4.535045 17 6 0 0.075983 8.370251 4.094160 18 6 0 0.272289 9.802975 4.216008 19 6 0 1.549442 10.217258 4.189900 20 6 0 2.586979 9.407352 4.364589 21 6 0 3.010202 7.632044 6.282841 22 6 0 2.259027 6.940584 7.350207 23 6 0 1.041793 5.497523 8.870133 24 6 0 1.310576 6.747818 9.347471 25 6 0 0.937081 7.290387 10.666673 26 6 0 0.276741 6.508454 11.620269 27 6 0 -0.068603 7.033691 12.852578 28 6 0 0.244937 8.362042 13.155136 29 6 0 0.905546 9.152208 12.211238 30 6 0 1.246191 8.617259 10.980708 31 6 0 -0.110348 8.910281 14.432090 32 1 0 4.511067 5.444685 0.515198 33 1 0 5.902921 8.892671 2.386243 34 1 0 0.828066 6.477942 4.636189 35 1 0 -0.575448 10.420236 4.506552 36 1 0 3.610373 8.438045 6.691618 37 1 0 0.516707 4.688306 9.354586 38 1 0 0.028948 5.475483 11.404454 39 1 0 -0.579877 6.420401 13.585487 40 1 0 1.148343 10.182083 12.446453 41 1 0 1.757857 9.222424 10.243092 42 1 0 5.251695 8.282825 4.804692 43 1 0 5.584091 6.553600 5.049830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218315 0.000000 3 F 5.969760 5.276445 0.000000 4 O 2.844254 4.942957 4.201196 0.000000 5 H 3.741256 5.170715 4.307271 0.981273 0.000000 6 N 7.589855 7.086862 4.046104 4.788914 4.064307 7 N 5.581877 6.126697 4.044515 2.738485 1.906446 8 N 5.633504 6.235523 2.971403 2.934366 2.477736 9 N 2.563391 5.677302 5.379107 4.199813 5.166356 10 N 9.356827 11.821703 12.321503 11.744671 12.724112 11 C 6.830271 6.646173 4.508583 3.997271 3.125298 12 C 6.898480 6.812615 2.994230 4.224432 3.717094 13 C 4.677975 6.148057 2.759695 2.414129 2.472391 14 C 3.359904 4.914222 2.964906 1.380213 1.915795 15 C 3.708640 3.696995 2.424991 2.484034 2.968265 16 C 3.604547 2.336849 3.596017 2.817368 3.214993 17 C 4.710561 1.342356 3.981877 4.140293 4.435295 18 C 5.629573 2.405208 3.562448 5.053946 5.379209 19 C 5.814370 3.568563 2.343610 4.846179 5.136117 20 C 5.124509 4.060889 1.355048 3.793311 4.079018 21 C 2.870547 4.867082 3.273021 2.402177 3.219503 22 C 1.744328 5.042317 4.700600 2.906752 3.875367 23 C 1.715912 6.063449 7.091478 4.511563 5.438197 24 C 2.544903 6.217087 6.698499 4.942607 5.918345 25 C 3.991264 7.245509 7.752226 6.396090 7.374556 26 C 4.710633 8.116054 9.087004 7.369067 8.333688 27 C 6.084304 9.204626 10.130041 8.698922 9.670229 28 C 6.771846 9.514572 10.021812 9.166197 10.145846 29 C 6.299674 8.790284 8.834023 8.411506 9.381958 30 C 4.983756 7.644068 7.621974 7.028215 7.998079 31 C 8.202167 10.775453 11.278855 10.592569 11.572156 32 H 7.343922 6.962255 5.486197 4.580626 3.628355 33 H 7.404235 7.239213 2.698309 4.914003 4.560547 34 H 3.022835 2.588267 4.469085 2.447069 2.850901 35 H 6.247368 2.680200 4.492994 6.022490 6.399686 36 H 3.736432 5.609318 3.085277 3.329325 4.065478 37 H 2.446411 6.671237 8.125251 5.281362 6.152031 38 H 4.437069 8.114490 9.422850 7.231050 8.163046 39 H 6.782660 9.960974 11.144152 9.495261 10.453876 40 H 7.123322 9.272164 8.975377 9.023987 9.976789 41 H 4.913297 7.227425 6.696760 6.570993 7.513784 42 H 5.279104 6.486493 2.222160 3.351135 3.507646 43 H 4.676423 6.979385 3.801263 2.606229 2.690634 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206529 6.633967 6.149264 0.000000 10 N 15.709619 14.235672 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206254 14.606264 13 C 3.609320 2.432027 1.453021 4.882701 12.303757 14 C 4.483337 2.898649 2.443800 3.775276 11.366478 15 C 4.980068 3.824405 3.323744 3.617472 10.991865 16 C 5.603705 4.330758 4.245942 4.051084 11.169198 17 C 6.216176 5.305040 5.188443 4.849323 11.420471 18 C 6.505432 5.979341 5.563674 5.113716 11.275470 19 C 5.742612 5.452318 4.777921 5.061783 11.472148 20 C 4.829469 4.354626 3.568266 4.541843 11.492235 21 C 5.804789 4.367173 3.777134 2.407460 9.941464 22 C 7.095810 5.406801 5.046637 1.298538 8.870038 23 C 9.184205 7.243490 7.166780 2.301763 7.770744 24 C 9.314489 7.569956 7.249916 1.377109 6.862206 25 C 10.647255 8.982172 8.575223 2.457228 5.387853 26 C 11.821378 10.040873 9.745064 3.741904 4.827104 27 C 13.057280 11.340516 10.975680 4.876791 3.506118 28 C 13.242112 11.693248 11.177440 5.071496 2.591436 29 C 12.212568 10.805533 10.180396 4.217098 3.508166 30 C 10.884714 9.434451 8.843248 2.833003 4.829710 31 C 14.602446 13.098037 12.545058 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600503 16.210377 33 H 2.146465 3.227306 2.130426 7.348429 14.521998 34 H 5.889390 4.294821 4.493370 4.148710 11.268057 35 H 7.551637 7.063014 6.644057 5.529840 11.009431 36 H 6.067866 4.913162 4.058845 2.554943 9.686194 37 H 10.035464 8.012592 8.053840 3.344276 7.738804 38 H 11.857942 9.953868 9.800524 4.101631 5.628009 39 H 13.965003 12.177799 11.881985 5.842636 3.485584 40 H 12.535093 11.281367 10.550632 4.846353 3.489158 41 H 10.109793 8.807372 8.109435 2.451210 5.648230 42 H 3.933033 3.307923 2.066827 4.950822 12.109468 43 H 4.152508 2.770305 2.082224 5.049812 12.329902 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075741 3.610188 1.516141 0.000000 15 C 4.748512 4.147505 2.688463 1.558146 0.000000 16 C 5.153491 5.059457 3.900181 2.590438 1.483725 17 C 5.908333 5.761647 4.991181 3.821418 2.455346 18 C 6.492126 5.910967 5.304213 4.363910 2.818571 19 C 5.941274 4.987311 4.491117 3.864087 2.422903 20 C 4.984053 3.929935 3.168300 2.666629 1.473651 21 C 5.514693 4.809099 2.595999 1.471400 1.576114 22 C 6.628897 6.181073 3.869323 2.619494 2.689106 23 C 8.498928 8.396905 6.063805 4.791496 4.901590 24 C 8.812059 8.385766 6.017394 4.834618 4.750672 25 C 10.215644 9.658075 7.288909 6.184711 5.986753 26 C 11.294779 10.882602 8.483275 7.339630 7.202441 27 C 12.588222 12.072713 9.678457 8.584246 8.376433 28 C 12.910125 12.179144 9.842115 8.843017 8.525809 29 C 11.985292 11.104992 8.839449 7.917172 7.532850 30 C 10.620931 9.802399 7.515885 6.549922 6.205121 31 C 14.307710 13.514879 11.197300 10.235467 9.882699 32 H 1.080469 3.133793 4.463157 4.899211 5.536059 33 H 3.147857 1.079836 2.883741 4.047575 4.417608 34 H 5.199853 5.465462 4.172768 2.767811 2.221938 35 H 7.560459 6.962881 6.334098 5.356713 3.801081 36 H 5.993251 4.922224 2.756508 2.181300 2.207951 37 H 9.261951 9.314089 7.004431 5.732027 5.879289 38 H 11.216926 11.001110 8.601431 7.405139 7.374362 39 H 13.435900 13.013446 10.601811 9.482846 9.313192 40 H 12.418665 11.381282 9.209826 8.389560 7.931429 41 H 9.949251 8.987073 6.786384 5.912696 5.499343 42 H 4.146320 2.668713 1.085649 2.172398 2.890656 43 H 3.887879 3.187096 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352952 1.327761 0.000000 21 C 2.641782 3.734289 4.059669 3.632844 2.647740 22 C 3.128126 4.172706 4.686536 4.607347 3.886697 23 C 4.790086 5.656437 6.386700 6.666198 6.162328 24 C 4.884376 5.635050 6.061678 6.220499 5.790633 25 C 6.137238 6.716064 6.954576 7.133733 6.849814 26 C 7.198909 7.755573 8.104133 8.401511 8.147742 27 C 8.404955 8.860992 9.076094 9.369907 9.205017 28 C 8.695321 9.062554 9.054559 9.247649 9.157049 29 C 7.845686 8.196743 8.046628 8.117315 8.028837 30 C 6.539391 6.989631 6.936539 6.983339 6.796689 31 C 10.057168 10.353702 10.262146 10.457799 10.434425 32 H 5.712769 6.406081 7.117438 6.712087 5.850014 33 H 5.494538 6.094515 5.990051 4.894945 3.895410 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386718 4.374298 3.697517 2.720653 37 H 5.621164 6.436073 7.254279 7.636088 7.173248 38 H 7.241287 7.862715 8.394055 8.766191 8.459480 39 H 9.260130 9.711712 9.997756 10.355056 10.196853 40 H 8.343284 8.613564 8.285615 8.266365 8.245387 41 H 5.996350 6.431506 6.234557 6.137937 5.939565 42 H 4.294285 5.224987 5.239455 4.222165 2.925570 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348452 7.350289 9.046745 9.484216 10.919360 33 H 5.014028 6.459841 8.786263 8.610964 9.787358 34 H 2.967344 3.102834 4.351228 4.743609 6.085941 35 H 4.877100 5.313059 6.774173 6.362251 7.073244 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718434 4.033938 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206891 7.345995 43 H 3.050944 4.061716 6.028472 6.063857 7.327105 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255537 13.655727 12.788388 11.412780 33 H 11.072742 12.192582 12.176345 11.025953 9.778845 34 H 7.005873 8.283835 8.744274 8.033621 6.708533 35 H 8.162918 9.021182 8.927888 7.947542 6.963029 36 H 6.255239 7.311942 7.287592 6.188079 4.900792 37 H 2.916135 4.251984 5.292861 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728020 9.736725 8.631440 7.368791 43 H 8.446340 9.647088 9.872841 8.940207 7.632259 31 32 33 34 35 31 C 0.000000 32 H 15.068103 0.000000 33 H 13.463362 4.162533 0.000000 34 H 10.136891 5.622694 6.053703 0.000000 35 H 10.050502 8.158410 6.985587 4.186687 0.000000 36 H 8.601260 6.922401 4.898848 3.975931 5.121005 37 H 6.633198 9.729430 9.759395 5.055987 7.586255 38 H 4.580810 11.775663 11.291981 6.888608 8.508638 39 H 2.671459 14.060661 13.174287 9.059555 9.920975 40 H 2.672927 13.270483 11.201625 8.650056 8.128357 41 H 4.597318 10.792748 8.889339 6.311422 6.307690 42 H 11.037753 5.196473 2.577771 4.780637 6.213936 43 H 11.225300 4.789986 3.559157 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249336 0.000000 39 H 8.315919 4.701401 2.453659 0.000000 40 H 6.497798 6.335629 4.948827 4.293529 0.000000 41 H 4.081670 4.784153 4.286893 4.948529 2.479366 42 H 2.505698 7.486135 8.872153 10.704121 8.879256 43 H 3.184676 6.905695 8.509006 10.529467 9.356911 41 42 43 41 H 0.000000 42 H 6.531917 0.000000 43 H 6.980877 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183523 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424161246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000064 0.000048 -0.000032 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2099 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3214 1103. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000654 0.000000110 -0.000000187 2 9 0.000000264 0.000001156 -0.000000167 3 9 0.000000790 -0.000000222 0.000000232 4 8 -0.000000391 -0.000000129 -0.000000069 5 1 -0.000000439 -0.000000122 -0.000000107 6 7 0.000000379 -0.000000431 0.000000250 7 7 -0.000000343 -0.000000349 0.000000050 8 7 0.000000082 -0.000000542 -0.000000023 9 7 -0.000000131 -0.000000058 -0.000000056 10 7 -0.000000023 0.000000060 -0.000000049 11 6 -0.000000054 -0.000000265 0.000000033 12 6 0.000000456 -0.000000531 0.000000209 13 6 0.000000065 -0.000000576 0.000000229 14 6 -0.000000090 -0.000000241 0.000000098 15 6 0.000000240 0.000000091 0.000000052 16 6 0.000000150 0.000000472 -0.000000099 17 6 0.000000390 0.000000850 -0.000000063 18 6 0.000000814 0.000000742 0.000000059 19 6 0.000000849 0.000000337 0.000000167 20 6 0.000000625 0.000000099 0.000000178 21 6 0.000000072 -0.000000164 0.000000070 22 6 -0.000000209 -0.000000068 -0.000000050 23 6 -0.000000680 0.000000143 -0.000000195 24 6 -0.000000385 0.000000034 -0.000000137 25 6 -0.000000310 0.000000064 -0.000000095 26 6 -0.000000582 0.000000157 -0.000000159 27 6 -0.000000520 0.000000165 -0.000000201 28 6 -0.000000157 0.000000047 -0.000000098 29 6 0.000000129 -0.000000064 0.000000049 30 6 0.000000050 -0.000000036 0.000000021 31 6 -0.000000074 0.000000083 0.000000041 32 1 -0.000000245 -0.000000167 -0.000000034 33 1 0.000000631 -0.000000759 0.000000300 34 1 -0.000000174 0.000000540 -0.000000162 35 1 0.000000943 0.000000951 0.000000058 36 1 0.000000252 -0.000000405 0.000000146 37 1 -0.000000952 0.000000280 -0.000000332 38 1 -0.000000875 0.000000263 -0.000000296 39 1 -0.000000744 0.000000268 -0.000000256 40 1 0.000000408 -0.000000136 0.000000147 41 1 0.000000280 -0.000000144 0.000000109 42 1 0.000000339 -0.000000690 0.000000231 43 1 -0.000000177 -0.000000813 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001156 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000037 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 90 91 114 DE= 3.27D-11 DEPred=-1.30D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00061 0.00259 0.00313 0.00567 0.00841 Eigenvalues --- 0.01324 0.01533 0.01627 0.01671 0.01830 Eigenvalues --- 0.01903 0.01969 0.02037 0.02085 0.02113 Eigenvalues --- 0.02124 0.02170 0.02181 0.02198 0.02208 Eigenvalues --- 0.02225 0.02234 0.02273 0.02305 0.02407 Eigenvalues --- 0.02464 0.02549 0.02578 0.02631 0.02831 Eigenvalues --- 0.02929 0.03866 0.04404 0.05249 0.05708 Eigenvalues --- 0.05834 0.05919 0.06583 0.06711 0.07546 Eigenvalues --- 0.08178 0.08482 0.09282 0.10514 0.12263 Eigenvalues --- 0.13165 0.14545 0.15788 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16059 0.16062 Eigenvalues --- 0.16446 0.17829 0.19462 0.20558 0.21126 Eigenvalues --- 0.22037 0.22569 0.22686 0.23009 0.23945 Eigenvalues --- 0.24025 0.24174 0.24418 0.24533 0.24987 Eigenvalues --- 0.25108 0.25844 0.26444 0.27088 0.28351 Eigenvalues --- 0.29468 0.30473 0.30839 0.31969 0.32814 Eigenvalues --- 0.33232 0.34375 0.34725 0.34958 0.35159 Eigenvalues --- 0.35290 0.35373 0.35382 0.35449 0.35469 Eigenvalues --- 0.35485 0.35646 0.35700 0.35765 0.35886 Eigenvalues --- 0.36002 0.36244 0.37258 0.41032 0.42569 Eigenvalues --- 0.42736 0.43538 0.45321 0.46110 0.46706 Eigenvalues --- 0.46926 0.48180 0.48997 0.49184 0.49869 Eigenvalues --- 0.51401 0.51703 0.52419 0.53081 0.54268 Eigenvalues --- 0.54657 0.56554 0.57506 0.59534 0.61131 Eigenvalues --- 0.64889 0.69425 1.32716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.73351515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37385 0.62615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00001 -0.00000 -0.00001 -3.13700 D93 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.580118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674405 5.298339 7.287577 2 9 0 -1.138053 7.910575 3.752452 3 9 0 3.818689 9.714064 3.890304 4 8 0 3.131790 5.688423 4.876427 5 1 0 3.392942 5.428574 3.966936 6 7 0 5.362001 7.361402 0.982708 7 7 0 4.546670 5.968687 2.548582 8 7 0 5.013008 7.103285 3.124372 9 7 0 2.002961 7.549961 8.467924 10 7 0 -0.396916 9.351694 15.462549 11 6 0 4.776066 6.175406 1.265694 12 6 0 5.488603 7.918877 2.171548 13 6 0 4.923093 7.276437 4.564235 14 6 0 3.513661 7.003143 5.051569 15 6 0 2.371905 8.053207 4.904678 16 6 0 1.031609 7.535113 4.535048 17 6 0 0.075976 8.370232 4.094165 18 6 0 0.272275 9.802958 4.216010 19 6 0 1.549425 10.217247 4.189898 20 6 0 2.586968 9.407347 4.364586 21 6 0 3.010204 7.632046 6.282841 22 6 0 2.259033 6.940584 7.350209 23 6 0 1.041808 5.497519 8.870139 24 6 0 1.310582 6.747818 9.347473 25 6 0 0.937083 7.290388 10.666672 26 6 0 0.276700 6.508470 11.620251 27 6 0 -0.068645 7.033708 12.852560 28 6 0 0.244936 8.362045 13.155134 29 6 0 0.905587 9.152197 12.211254 30 6 0 1.246232 8.617248 10.980724 31 6 0 -0.110349 8.910285 14.432088 32 1 0 4.511062 5.444697 0.515194 33 1 0 5.902931 8.892675 2.386242 34 1 0 0.828072 6.477928 4.636195 35 1 0 -0.575464 10.420215 4.506556 36 1 0 3.610370 8.438051 6.691616 37 1 0 0.516731 4.688298 9.354595 38 1 0 0.028871 5.475511 11.404422 39 1 0 -0.579953 6.420430 13.585455 40 1 0 1.148415 10.182062 12.446482 41 1 0 1.757930 9.222401 10.243121 42 1 0 5.251691 8.282836 4.804688 43 1 0 5.584096 6.553613 5.049827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218315 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844254 4.942958 4.201196 0.000000 5 H 3.741255 5.170711 4.307268 0.981273 0.000000 6 N 7.589859 7.086873 4.046103 4.788919 4.064312 7 N 5.581876 6.126687 4.044504 2.738484 1.906446 8 N 5.633505 6.235524 2.971400 2.934368 2.477738 9 N 2.563391 5.677296 5.379108 4.199813 5.166356 10 N 9.356828 11.821696 12.321505 11.744671 12.724112 11 C 6.830273 6.646171 4.508575 3.997273 3.125300 12 C 6.898484 6.812628 2.994233 4.224436 3.717099 13 C 4.677974 6.148058 2.759695 2.414129 2.472393 14 C 3.359903 4.914222 2.964906 1.380213 1.915795 15 C 3.708640 3.696995 2.424991 2.484034 2.968262 16 C 3.604548 2.336849 3.596016 2.817368 3.214989 17 C 4.710561 1.342356 3.981876 4.140293 4.435291 18 C 5.629573 2.405208 3.562448 5.053946 5.379205 19 C 5.814370 3.568563 2.343610 4.846179 5.136114 20 C 5.124510 4.060889 1.355048 3.793311 4.079015 21 C 2.870547 4.867082 3.273023 2.402177 3.219502 22 C 1.744328 5.042315 4.700602 2.906752 3.875366 23 C 1.715912 6.063445 7.091478 4.511563 5.438197 24 C 2.544903 6.217080 6.698500 4.942608 5.918345 25 C 3.991265 7.245500 7.752227 6.396091 7.374556 26 C 4.710633 8.116015 9.087001 7.369070 8.333690 27 C 6.084305 9.204591 10.130039 8.698924 9.670231 28 C 6.771847 9.514564 10.021813 9.166197 10.145846 29 C 6.299675 8.790303 8.834029 8.411504 9.381956 30 C 4.983756 7.644091 7.621980 7.028213 7.998077 31 C 8.202167 10.775446 11.278857 10.592569 11.572156 32 H 7.343924 6.962248 5.486187 4.580627 3.628357 33 H 7.404240 7.239234 2.698323 4.914008 4.560552 34 H 3.022836 2.588267 4.469085 2.447069 2.850897 35 H 6.247368 2.680200 4.492994 6.022490 6.399681 36 H 3.736432 5.609318 3.085280 3.329325 4.065478 37 H 2.446410 6.671236 8.125252 5.281361 6.152030 38 H 4.437069 8.114425 9.422845 7.231055 8.163049 39 H 6.782660 9.960922 11.144147 9.495264 10.453879 40 H 7.123322 9.272203 8.975386 9.023985 9.976786 41 H 4.913297 7.227475 6.696771 6.570989 7.513781 42 H 5.279104 6.486494 2.222162 3.351135 3.507647 43 H 4.676422 6.979385 3.801263 2.606228 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633965 6.149264 0.000000 10 N 15.709620 14.235670 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206258 14.606266 13 C 3.609320 2.432027 1.453021 4.882702 12.303757 14 C 4.483340 2.898645 2.443800 3.775276 11.366477 15 C 4.980072 3.824397 3.323743 3.617471 10.991864 16 C 5.603712 4.330749 4.245942 4.051081 11.169195 17 C 6.216185 5.305030 5.188443 4.849318 11.420466 18 C 6.505440 5.979331 5.563674 5.113711 11.275464 19 C 5.742617 5.452307 4.777919 5.061780 11.472144 20 C 4.829472 4.354616 3.568264 4.541842 11.492234 21 C 5.804792 4.367170 3.777134 2.407460 9.941463 22 C 7.095813 5.406799 5.046637 1.298538 8.870038 23 C 9.184209 7.243489 7.166781 2.301763 7.770744 24 C 9.314492 7.569955 7.249917 1.377109 6.862206 25 C 10.647258 8.982171 8.575224 2.457228 5.387853 26 C 11.821383 10.040876 9.745070 3.741904 4.827104 27 C 13.057284 11.340518 10.975686 4.876792 3.506118 28 C 13.242115 11.693246 11.177440 5.071496 2.591436 29 C 12.212568 10.805528 10.180392 4.217097 3.508166 30 C 10.884715 9.434446 8.843243 2.833002 4.829710 31 C 14.602448 13.098035 12.545058 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600502 16.210376 33 H 2.146465 3.227306 2.130426 7.348435 14.522003 34 H 5.889398 4.294813 4.493370 4.148707 11.268055 35 H 7.551645 7.063003 6.644056 5.529834 11.009423 36 H 6.067867 4.913160 4.058845 2.554944 9.686194 37 H 10.035468 8.012591 8.053841 3.344276 7.738806 38 H 11.857950 9.953874 9.800535 4.101633 5.628009 39 H 13.965009 12.177803 11.881993 5.842637 3.485584 40 H 12.535092 11.281359 10.550624 4.846352 3.489158 41 H 10.109792 8.807363 8.109425 2.451208 5.648230 42 H 3.933032 3.307923 2.066827 4.950823 12.109468 43 H 4.152506 2.770310 2.082224 5.049814 12.329904 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610192 1.516141 0.000000 15 C 4.748509 4.147512 2.688463 1.558146 0.000000 16 C 5.153489 5.059467 3.900181 2.590438 1.483725 17 C 5.908330 5.761658 4.991182 3.821418 2.455346 18 C 6.492121 5.910979 5.304213 4.363910 2.818570 19 C 5.941268 4.987320 4.491116 3.864087 2.422902 20 C 4.984047 3.929942 3.168299 2.666628 1.473652 21 C 5.514693 4.809103 2.595999 1.471400 1.576114 22 C 6.628897 6.181077 3.869324 2.619494 2.689106 23 C 8.498930 8.396909 6.063805 4.791496 4.901589 24 C 8.812060 8.385770 6.017395 4.834619 4.750670 25 C 10.215644 9.658079 7.288911 6.184711 5.986751 26 C 11.294782 10.882609 8.483284 7.339633 7.202431 27 C 12.588224 12.072719 9.678466 8.584248 8.376424 28 C 12.910125 12.179147 9.842116 8.843017 8.525808 29 C 11.985291 11.104991 8.839442 7.917170 7.532856 30 C 10.620929 9.802399 7.515877 6.549920 6.205128 31 C 14.307710 13.514881 11.197300 10.235467 9.882697 32 H 1.080469 3.133793 4.463157 4.899210 5.536054 33 H 3.147857 1.079836 2.883740 4.047581 4.417621 34 H 5.199852 5.465471 4.172768 2.767811 2.221938 35 H 7.560454 6.962892 6.334098 5.356712 3.801081 36 H 5.993250 4.922227 2.756508 2.181300 2.207951 37 H 9.261952 9.314093 7.004431 5.732027 5.879289 38 H 11.216930 11.001121 8.601448 7.405144 7.374346 39 H 13.435903 13.013454 10.601824 9.482850 9.313179 40 H 12.418662 11.381279 9.209814 8.389556 7.931441 41 H 9.949248 8.987068 6.786368 5.912691 5.499359 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887881 3.187092 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734289 4.059668 3.632843 2.647740 22 C 3.128125 4.172704 4.686534 4.607346 3.886697 23 C 4.790084 5.656434 6.386697 6.666196 6.162328 24 C 4.884372 5.635044 6.061672 6.220495 5.790632 25 C 6.137234 6.716057 6.954568 7.133728 6.849813 26 C 7.198888 7.755541 8.104101 8.401488 8.147730 27 C 8.404937 8.860965 9.076065 9.369887 9.205006 28 C 8.695318 9.062548 9.054552 9.247644 9.157047 29 C 7.845698 8.196759 8.046645 8.117328 8.028845 30 C 6.539405 6.989650 6.936559 6.983354 6.796699 31 C 10.057165 10.353697 10.262140 10.457794 10.434424 32 H 5.712763 6.406074 7.117429 6.712077 5.850005 33 H 5.494554 6.094534 5.990071 4.894964 3.895426 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386718 4.374297 3.697516 2.720654 37 H 5.621164 6.436072 7.254279 7.636088 7.173249 38 H 7.241252 7.862663 8.394003 8.766156 8.459461 39 H 9.260103 9.711671 9.997714 10.355026 10.196837 40 H 8.343306 8.613597 8.285650 8.266391 8.245402 41 H 5.996381 6.431549 6.234604 6.137972 5.939586 42 H 4.294285 5.224988 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350289 9.046746 9.484216 10.919360 33 H 5.014034 6.459846 8.786269 8.610970 9.787364 34 H 2.967344 3.102833 4.351226 4.743606 6.085938 35 H 4.877098 5.313057 6.774169 6.362243 7.073234 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206892 7.345996 43 H 3.050944 4.061717 6.028473 6.063860 7.327109 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655726 12.788387 11.412778 33 H 11.072752 12.192591 12.176350 11.025954 9.778845 34 H 7.005854 8.283818 8.744271 8.033632 6.708546 35 H 8.162879 9.021146 8.927879 7.947563 6.963053 36 H 6.255245 7.311946 7.287592 6.188074 4.900786 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728028 9.736725 8.631432 7.368782 43 H 8.446358 9.647103 9.872844 8.940197 7.632246 31 32 33 34 35 31 C 0.000000 32 H 15.068102 0.000000 33 H 13.463367 4.162533 0.000000 34 H 10.136889 5.622689 6.053717 0.000000 35 H 10.050493 8.158401 6.985608 4.186687 0.000000 36 H 8.601260 6.922399 4.898853 3.975931 5.121003 37 H 6.633200 9.729431 9.759400 5.055987 7.586253 38 H 4.580810 11.775664 11.291995 6.888574 8.508575 39 H 2.671459 14.060662 13.174298 9.059530 9.920922 40 H 2.672927 13.270481 11.201623 8.650076 8.128400 41 H 4.597318 10.792746 8.889336 6.311449 6.307746 42 H 11.037753 5.196473 2.577770 4.780637 6.213936 43 H 11.225303 4.789989 3.559150 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249333 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497790 6.335632 4.948827 4.293529 0.000000 41 H 4.081658 4.784156 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872170 10.704134 8.879242 43 H 3.184677 6.905695 8.509036 10.529491 9.356890 41 42 43 41 H 0.000000 42 H 6.531898 0.000000 43 H 6.980851 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424908453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000039 -0.000029 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3302 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000662 0.000000099 -0.000000210 2 9 0.000000280 0.000001166 -0.000000164 3 9 0.000000712 -0.000000252 0.000000268 4 8 -0.000000412 -0.000000150 -0.000000079 5 1 -0.000000433 -0.000000107 -0.000000099 6 7 0.000000285 -0.000000512 0.000000178 7 7 -0.000000257 -0.000000337 0.000000005 8 7 0.000000061 -0.000000549 0.000000181 9 7 -0.000000116 -0.000000061 0.000000008 10 7 -0.000000028 0.000000070 -0.000000013 11 6 -0.000000041 -0.000000222 0.000000017 12 6 0.000000426 -0.000000567 0.000000171 13 6 0.000000075 -0.000000586 0.000000153 14 6 -0.000000050 -0.000000246 0.000000006 15 6 0.000000260 0.000000131 0.000000054 16 6 0.000000121 0.000000487 -0.000000076 17 6 0.000000360 0.000000783 -0.000000069 18 6 0.000000824 0.000000774 0.000000046 19 6 0.000000946 0.000000283 0.000000194 20 6 0.000000674 0.000000173 0.000000109 21 6 0.000000043 -0.000000171 0.000000072 22 6 -0.000000216 -0.000000088 -0.000000050 23 6 -0.000000696 0.000000173 -0.000000224 24 6 -0.000000382 0.000000047 -0.000000105 25 6 -0.000000301 0.000000056 -0.000000093 26 6 -0.000000582 0.000000180 -0.000000194 27 6 -0.000000508 0.000000176 -0.000000179 28 6 -0.000000157 0.000000055 -0.000000069 29 6 0.000000118 -0.000000058 0.000000046 30 6 0.000000045 -0.000000061 0.000000033 31 6 -0.000000063 0.000000054 -0.000000044 32 1 -0.000000227 -0.000000152 -0.000000004 33 1 0.000000649 -0.000000695 0.000000328 34 1 -0.000000179 0.000000528 -0.000000162 35 1 0.000000914 0.000000961 0.000000066 36 1 0.000000263 -0.000000379 0.000000161 37 1 -0.000000959 0.000000275 -0.000000324 38 1 -0.000000847 0.000000250 -0.000000282 39 1 -0.000000712 0.000000258 -0.000000248 40 1 0.000000381 -0.000000136 0.000000133 41 1 0.000000247 -0.000000134 0.000000096 42 1 0.000000324 -0.000000696 0.000000236 43 1 -0.000000177 -0.000000822 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 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 90 91 115 DE= -1.50D-11 DEPred=-1.58D-11 R= 9.50D-01 Trust test= 9.50D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00254 0.00308 0.00565 0.00821 Eigenvalues --- 0.01315 0.01536 0.01628 0.01663 0.01830 Eigenvalues --- 0.01903 0.01968 0.02034 0.02083 0.02112 Eigenvalues --- 0.02123 0.02170 0.02182 0.02198 0.02202 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02405 Eigenvalues --- 0.02460 0.02549 0.02579 0.02629 0.02816 Eigenvalues --- 0.02927 0.03866 0.04408 0.05251 0.05707 Eigenvalues --- 0.05837 0.05924 0.06576 0.06712 0.07563 Eigenvalues --- 0.08175 0.08447 0.09281 0.10495 0.12312 Eigenvalues --- 0.13167 0.14538 0.15741 0.15796 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16059 0.16062 Eigenvalues --- 0.16420 0.17836 0.19456 0.20602 0.21124 Eigenvalues --- 0.22028 0.22555 0.22697 0.23005 0.23957 Eigenvalues --- 0.24020 0.24170 0.24417 0.24514 0.24986 Eigenvalues --- 0.25108 0.25844 0.26413 0.27095 0.28354 Eigenvalues --- 0.29466 0.30460 0.30825 0.31959 0.32814 Eigenvalues --- 0.33210 0.34377 0.34733 0.34961 0.35151 Eigenvalues --- 0.35291 0.35372 0.35389 0.35448 0.35465 Eigenvalues --- 0.35482 0.35647 0.35697 0.35759 0.35886 Eigenvalues --- 0.36000 0.36240 0.37286 0.40985 0.42577 Eigenvalues --- 0.42736 0.43232 0.45242 0.46110 0.46719 Eigenvalues --- 0.46936 0.48189 0.49000 0.49212 0.49843 Eigenvalues --- 0.51408 0.51707 0.52413 0.53138 0.54277 Eigenvalues --- 0.54670 0.56570 0.57396 0.59521 0.60940 Eigenvalues --- 0.64887 0.69493 1.32497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.42631765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54033 0.45967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 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D55 -2.46766 0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51696 0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25107 0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 -0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 -0.00000 0.50106 D70 -2.44038 0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 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0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.542829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298333 7.287581 2 9 0 -1.138053 7.910589 3.752470 3 9 0 3.818696 9.714057 3.890303 4 8 0 3.131786 5.688419 4.876424 5 1 0 3.392927 5.428575 3.966928 6 7 0 5.362007 7.361402 0.982704 7 7 0 4.546644 5.968696 2.548570 8 7 0 5.013004 7.103281 3.124367 9 7 0 2.002966 7.549958 8.467925 10 7 0 -0.396941 9.351703 15.462537 11 6 0 4.776048 6.175418 1.265683 12 6 0 5.488618 7.918868 2.171547 13 6 0 4.923094 7.276427 4.564230 14 6 0 3.513663 7.003137 5.051568 15 6 0 2.371910 8.053206 4.904683 16 6 0 1.031611 7.535118 4.535057 17 6 0 0.075979 8.370241 4.094179 18 6 0 0.272284 9.802966 4.216026 19 6 0 1.549436 10.217250 4.189909 20 6 0 2.586977 9.407346 4.364591 21 6 0 3.010211 7.632040 6.282843 22 6 0 2.259040 6.940579 7.350211 23 6 0 1.041816 5.497514 8.870142 24 6 0 1.310587 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666672 26 6 0 0.276725 6.508461 11.620261 27 6 0 -0.068626 7.033702 12.852567 28 6 0 0.244925 8.362049 13.155128 29 6 0 0.905553 9.152208 12.211238 30 6 0 1.246205 8.617256 10.980711 31 6 0 -0.110367 8.910291 14.432079 32 1 0 4.511030 5.444717 0.515179 33 1 0 5.902966 8.892657 2.386248 34 1 0 0.828069 6.477933 4.636203 35 1 0 -0.575451 10.420226 4.506577 36 1 0 3.610382 8.438042 6.691618 37 1 0 0.516737 4.688295 9.354598 38 1 0 0.028921 5.475494 11.404442 39 1 0 -0.579916 6.420418 13.585470 40 1 0 1.148358 10.182081 12.446455 41 1 0 1.757885 9.222415 10.243100 42 1 0 5.251697 8.282824 4.804687 43 1 0 5.584095 6.553599 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741254 5.170703 4.307262 0.981273 0.000000 6 N 7.589866 7.086889 4.046099 4.788926 4.064319 7 N 5.581874 6.126672 4.044488 2.738482 1.906445 8 N 5.633505 6.235525 2.971394 2.934369 2.477741 9 N 2.563391 5.677285 5.379110 4.199814 5.166356 10 N 9.356828 11.821663 12.321505 11.744673 12.724113 11 C 6.830276 6.646166 4.508561 3.997276 3.125304 12 C 6.898489 6.812647 2.994238 4.224443 3.717105 13 C 4.677972 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968256 16 C 3.604551 2.336849 3.596016 2.817368 3.214982 17 C 4.710565 1.342356 3.981876 4.140294 4.435283 18 C 5.629577 2.405208 3.562448 5.053946 5.379197 19 C 5.814373 3.568562 2.343610 4.846178 5.136106 20 C 5.124513 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219501 22 C 1.744328 5.042311 4.700604 2.906752 3.875365 23 C 1.715912 6.063442 7.091481 4.511563 5.438197 24 C 2.544903 6.217070 6.698502 4.942608 5.918345 25 C 3.991265 7.245483 7.752228 6.396092 7.374556 26 C 4.710633 8.116015 9.087005 7.369069 8.333689 27 C 6.084305 9.204584 10.130042 8.698924 9.670230 28 C 6.771846 9.514537 10.021814 9.166199 10.145847 29 C 6.299675 8.790261 8.834028 8.411506 9.381957 30 C 4.983756 7.644051 7.621979 7.028216 7.998078 31 C 8.202167 10.775416 11.278857 10.592571 11.572156 32 H 7.343926 6.962235 5.486169 4.580629 3.628359 33 H 7.404247 7.239266 2.698344 4.914016 4.560560 34 H 3.022839 2.588267 4.469084 2.447070 2.850891 35 H 6.247373 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114443 9.422850 7.231053 8.163048 39 H 6.782660 9.960924 11.144151 9.495263 10.453878 40 H 7.123322 9.272148 8.975383 9.023988 9.976788 41 H 4.913297 7.227422 6.696767 6.570993 7.513782 42 H 5.279101 6.486496 2.222166 3.351135 3.507649 43 H 4.676418 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303765 14 C 4.483345 2.898641 2.443800 3.775276 11.366479 15 C 4.980079 3.824384 3.323742 3.617468 10.991856 16 C 5.603723 4.330735 4.245942 4.051074 11.169179 17 C 6.216198 5.305013 5.188443 4.849308 11.420441 18 C 6.505450 5.979313 5.563672 5.113702 11.275438 19 C 5.742623 5.452289 4.777916 5.061774 11.472127 20 C 4.829475 4.354600 3.568260 4.541840 11.492226 21 C 5.804796 4.367165 3.777133 2.407460 9.941464 22 C 7.095818 5.406796 5.046638 1.298538 8.870038 23 C 9.184215 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647263 8.982170 8.575226 2.457228 5.387853 26 C 11.821388 10.040873 9.745069 3.741904 4.827104 27 C 13.057289 11.340516 10.975686 4.876792 3.506118 28 C 13.242119 11.693246 11.177444 5.071496 2.591436 29 C 12.212573 10.805528 10.180397 4.217098 3.508166 30 C 10.884720 9.434446 8.843248 2.833003 4.829710 31 C 14.602452 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889411 4.294803 4.493372 4.148699 11.268039 35 H 7.551654 7.062985 6.644054 5.529824 11.009389 36 H 6.067869 4.913156 4.058844 2.554946 9.686198 37 H 10.035474 8.012590 8.053842 3.344276 7.738805 38 H 11.857954 9.953871 9.800532 4.101632 5.628009 39 H 13.965013 12.177800 11.881992 5.842637 3.485584 40 H 12.535097 11.281360 10.550632 4.846352 3.489158 41 H 10.109797 8.807364 8.109433 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950824 12.109474 43 H 4.152503 2.770317 2.082225 5.049819 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558146 0.000000 16 C 5.153484 5.059482 3.900182 2.590438 1.483725 17 C 5.908323 5.761676 4.991182 3.821418 2.455346 18 C 6.492112 5.910994 5.304213 4.363910 2.818571 19 C 5.941256 4.987333 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576113 22 C 6.628898 6.181082 3.869324 2.619494 2.689105 23 C 8.498932 8.396914 6.063805 4.791496 4.901589 24 C 8.812061 8.385776 6.017397 4.834619 4.750668 25 C 10.215645 9.658084 7.288914 6.184712 5.986747 26 C 11.294783 10.882613 8.483283 7.339632 7.202432 27 C 12.588225 12.072723 9.678466 8.584248 8.376423 28 C 12.910125 12.179153 9.842122 8.843018 8.525802 29 C 11.985291 11.104999 8.839452 7.917172 7.532845 30 C 10.620929 9.802406 7.515887 6.549922 6.205117 31 C 14.307710 13.514888 11.197307 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883739 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560445 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879289 38 H 11.216931 11.001123 8.601441 7.405142 7.374352 39 H 13.435904 13.013458 10.601822 9.482849 9.313181 40 H 12.418662 11.381288 9.209828 8.389559 7.931426 41 H 9.949248 8.987078 6.786382 5.912695 5.499344 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790083 5.656432 6.386697 6.666196 6.162329 24 C 4.884366 5.635036 6.061665 6.220491 5.790631 25 C 6.137225 6.716044 6.954556 7.133720 6.849810 26 C 7.198888 7.755542 8.104103 8.401491 8.147733 27 C 8.404933 8.860959 9.076061 9.369885 9.205007 28 C 8.695304 9.062528 9.054532 9.247631 9.157041 29 C 7.845676 8.196726 8.046610 8.117304 8.028833 30 C 6.539383 6.989618 6.936526 6.983332 6.796687 31 C 10.057150 10.353673 10.262116 10.457779 10.434416 32 H 5.712753 6.406060 7.117413 6.712059 5.849990 33 H 5.494578 6.094564 5.990102 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621163 6.436070 7.254278 7.636087 7.173250 38 H 7.241263 7.862679 8.394020 8.766168 8.459469 39 H 9.260105 9.711674 9.997718 10.355030 10.196841 40 H 8.343277 8.613552 8.285602 8.266357 8.245385 41 H 5.996349 6.431504 6.234555 6.137938 5.939568 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046748 9.484215 10.919359 33 H 5.014044 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102830 4.351223 4.743599 6.085928 35 H 4.877097 5.313054 6.774167 6.362235 7.073219 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345998 43 H 3.050945 4.061718 6.028473 6.063863 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788383 11.412775 33 H 11.072758 12.192598 12.176360 11.025966 9.778857 34 H 7.005853 8.283814 8.744257 8.033610 6.708525 35 H 8.162880 9.021140 8.927852 7.947518 6.963012 36 H 6.255244 7.311947 7.287595 6.188081 4.900793 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728027 9.736730 8.631442 7.368791 43 H 8.446356 9.647105 9.872856 8.940216 7.632265 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136873 5.622684 6.053739 0.000000 35 H 10.050462 8.158384 6.985638 4.186687 0.000000 36 H 8.601263 6.922395 4.898859 3.975930 5.121002 37 H 6.633199 9.729434 9.759407 5.055985 7.586252 38 H 4.580810 11.775666 11.291998 6.888583 8.508595 39 H 2.671459 14.060662 13.174304 9.059531 9.920926 40 H 2.672927 13.270476 11.201637 8.650048 8.128339 41 H 4.597318 10.792741 8.889351 6.311421 6.307687 42 H 11.037759 5.196472 2.577769 4.780638 6.213937 43 H 11.225316 4.789994 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081668 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872162 10.704131 8.879256 43 H 3.184678 6.905694 8.509025 10.529488 9.356917 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980877 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427783174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3324 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3324 321. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000637 0.000000147 -0.000000197 2 9 0.000000328 0.000001184 -0.000000171 3 9 0.000000998 -0.000000191 0.000000207 4 8 -0.000000432 -0.000000068 -0.000000112 5 1 -0.000000421 -0.000000159 -0.000000084 6 7 0.000000239 -0.000000410 0.000000135 7 7 -0.000000082 -0.000000319 -0.000000002 8 7 0.000000154 -0.000000426 0.000000240 9 7 -0.000000052 -0.000000096 -0.000000108 10 7 -0.000000006 0.000000087 0.000000059 11 6 -0.000000099 -0.000000424 0.000000025 12 6 0.000000306 -0.000000563 0.000000266 13 6 -0.000000001 -0.000000626 0.000000067 14 6 -0.000000051 -0.000000174 0.000000062 15 6 0.000000239 -0.000000037 0.000000026 16 6 0.000000075 0.000000537 -0.000000073 17 6 0.000000430 0.000000860 -0.000000049 18 6 0.000000727 0.000000666 0.000000106 19 6 0.000000721 0.000000540 0.000000119 20 6 0.000000562 -0.000000086 0.000000289 21 6 0.000000031 -0.000000258 0.000000070 22 6 -0.000000211 0.000000006 -0.000000024 23 6 -0.000000725 0.000000106 -0.000000260 24 6 -0.000000379 0.000000083 -0.000000134 25 6 -0.000000320 0.000000060 -0.000000091 26 6 -0.000000653 0.000000163 -0.000000123 27 6 -0.000000494 0.000000400 -0.000000104 28 6 -0.000000166 0.000000124 0.000000067 29 6 0.000000046 -0.000000176 0.000000228 30 6 0.000000070 0.000000023 0.000000095 31 6 0.000000003 -0.000000117 -0.000000457 32 1 -0.000000200 -0.000000189 -0.000000041 33 1 0.000000631 -0.000000674 0.000000333 34 1 -0.000000161 0.000000581 -0.000000171 35 1 0.000001010 0.000000905 0.000000011 36 1 0.000000247 -0.000000382 0.000000138 37 1 -0.000000969 0.000000255 -0.000000292 38 1 -0.000000897 0.000000245 -0.000000323 39 1 -0.000000735 0.000000275 -0.000000319 40 1 0.000000439 -0.000000202 0.000000118 41 1 0.000000301 -0.000000159 0.000000094 42 1 0.000000321 -0.000000696 0.000000245 43 1 -0.000000185 -0.000000815 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000071 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 90 91 116 DE= -1.14D-11 DEPred=-9.54D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00260 0.00354 0.00561 0.00858 Eigenvalues --- 0.01268 0.01531 0.01615 0.01682 0.01830 Eigenvalues --- 0.01903 0.01968 0.02045 0.02084 0.02108 Eigenvalues --- 0.02124 0.02167 0.02171 0.02192 0.02203 Eigenvalues --- 0.02225 0.02234 0.02272 0.02309 0.02408 Eigenvalues --- 0.02482 0.02551 0.02577 0.02640 0.02869 Eigenvalues --- 0.02922 0.03906 0.04413 0.05276 0.05707 Eigenvalues --- 0.05838 0.05927 0.06586 0.06691 0.07579 Eigenvalues --- 0.08149 0.08500 0.09275 0.10404 0.11904 Eigenvalues --- 0.13186 0.14795 0.15786 0.15816 0.15950 Eigenvalues --- 0.16000 0.16005 0.16019 0.16061 0.16064 Eigenvalues --- 0.16469 0.17817 0.19478 0.20493 0.21127 Eigenvalues --- 0.22047 0.22524 0.22778 0.23015 0.23953 Eigenvalues --- 0.24051 0.24166 0.24422 0.24548 0.24989 Eigenvalues --- 0.25124 0.25850 0.26555 0.27111 0.28383 Eigenvalues --- 0.29547 0.30492 0.30820 0.31979 0.32811 Eigenvalues --- 0.33257 0.34369 0.34654 0.34949 0.35158 Eigenvalues --- 0.35299 0.35372 0.35386 0.35453 0.35475 Eigenvalues --- 0.35502 0.35646 0.35715 0.35785 0.35901 Eigenvalues --- 0.36002 0.36251 0.37165 0.41256 0.42528 Eigenvalues --- 0.42737 0.43930 0.44925 0.46121 0.46640 Eigenvalues --- 0.46951 0.48239 0.48996 0.49263 0.50003 Eigenvalues --- 0.51335 0.51672 0.52484 0.53014 0.54372 Eigenvalues --- 0.54737 0.56574 0.57634 0.59550 0.61680 Eigenvalues --- 0.64888 0.69109 1.32559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.03986166D-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: 0.21158 0.78842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 0.00000 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0.00473 -0.00000 -0.00000 0.00000 -0.00000 0.00472 D91 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.456632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674412 5.298335 7.287580 2 9 0 -1.138054 7.910577 3.752464 3 9 0 3.818689 9.714061 3.890301 4 8 0 3.131790 5.688421 4.876426 5 1 0 3.392937 5.428575 3.966932 6 7 0 5.362003 7.361404 0.982705 7 7 0 4.546657 5.968693 2.548576 8 7 0 5.013007 7.103285 3.124369 9 7 0 2.002964 7.549960 8.467925 10 7 0 -0.396929 9.351700 15.462542 11 6 0 4.776057 6.175413 1.265688 12 6 0 5.488610 7.918874 2.171547 13 6 0 4.923094 7.276434 4.564232 14 6 0 3.513663 7.003140 5.051568 15 6 0 2.371907 8.053205 4.904681 16 6 0 1.031610 7.535113 4.535054 17 6 0 0.075977 8.370233 4.094174 18 6 0 0.272277 9.802959 4.216020 19 6 0 1.549428 10.217247 4.189904 20 6 0 2.586970 9.407346 4.364588 21 6 0 3.010208 7.632043 6.282842 22 6 0 2.259038 6.940581 7.350210 23 6 0 1.041814 5.497516 8.870141 24 6 0 1.310586 6.747817 9.347474 25 6 0 0.937084 7.290388 10.666672 26 6 0 0.276705 6.508469 11.620253 27 6 0 -0.068643 7.033709 12.852560 28 6 0 0.244931 8.362048 13.155131 29 6 0 0.905578 9.152200 12.211249 30 6 0 1.246226 8.617250 10.980720 31 6 0 -0.110359 8.910289 14.432083 32 1 0 4.511046 5.444708 0.515186 33 1 0 5.902948 8.892668 2.386244 34 1 0 0.828072 6.477928 4.636200 35 1 0 -0.575461 10.420216 4.506569 36 1 0 3.610376 8.438047 6.691617 37 1 0 0.516737 4.688296 9.354598 38 1 0 0.028881 5.475508 11.404426 39 1 0 -0.579949 6.420429 13.585456 40 1 0 1.148401 10.182067 12.446474 41 1 0 1.757922 9.222404 10.243116 42 1 0 5.251693 8.282832 4.804687 43 1 0 5.584097 6.553609 5.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218316 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844254 4.942959 4.201196 0.000000 5 H 3.741255 5.170707 4.307265 0.981273 0.000000 6 N 7.589863 7.086882 4.046100 4.788922 4.064315 7 N 5.581875 6.126679 4.044495 2.738482 1.906445 8 N 5.633505 6.235525 2.971396 2.934368 2.477740 9 N 2.563391 5.677289 5.379110 4.199814 5.166356 10 N 9.356828 11.821676 12.321505 11.744672 12.724112 11 C 6.830275 6.646169 4.508567 3.997275 3.125302 12 C 6.898487 6.812639 2.994236 4.224440 3.717102 13 C 4.677973 6.148058 2.759695 2.414129 2.472394 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708641 3.696996 2.424991 2.484034 2.968259 16 C 3.604549 2.336849 3.596016 2.817368 3.214985 17 C 4.710562 1.342356 3.981876 4.140294 4.435287 18 C 5.629574 2.405208 3.562448 5.053946 5.379201 19 C 5.814371 3.568562 2.343610 4.846178 5.136110 20 C 5.124511 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042312 4.700603 2.906752 3.875366 23 C 1.715912 6.063441 7.091480 4.511564 5.438197 24 C 2.544903 6.217072 6.698501 4.942608 5.918346 25 C 3.991265 7.245489 7.752228 6.396092 7.374556 26 C 4.710633 8.116006 9.087003 7.369070 8.333690 27 C 6.084305 9.204579 10.130040 8.698924 9.670231 28 C 6.771847 9.514548 10.021814 9.166198 10.145846 29 C 6.299675 8.790285 8.834029 8.411505 9.381956 30 C 4.983756 7.644074 7.621981 7.028214 7.998077 31 C 8.202167 10.775428 11.278857 10.592570 11.572156 32 H 7.343925 6.962241 5.486176 4.580628 3.628358 33 H 7.404244 7.239252 2.698334 4.914012 4.560556 34 H 3.022837 2.588267 4.469084 2.447069 2.850894 35 H 6.247369 2.680201 4.492994 6.022490 6.399678 36 H 3.736432 5.609317 3.085283 3.329325 4.065478 37 H 2.446410 6.671232 8.125253 5.281361 6.152030 38 H 4.437069 8.114420 9.422846 7.231055 8.163050 39 H 6.782660 9.960911 11.144148 9.495265 10.453880 40 H 7.123322 9.272182 8.975386 9.023986 9.976786 41 H 4.913297 7.227457 6.696771 6.570990 7.513781 42 H 5.279102 6.486495 2.222165 3.351135 3.507648 43 H 4.676420 6.979385 3.801264 2.606228 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149265 0.000000 10 N 15.709623 14.235670 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206261 14.606270 13 C 3.609320 2.432028 1.453021 4.882703 12.303761 14 C 4.483343 2.898643 2.443800 3.775276 11.366478 15 C 4.980076 3.824390 3.323742 3.617469 10.991859 16 C 5.603718 4.330741 4.245942 4.051077 11.169186 17 C 6.216193 5.305021 5.188443 4.849312 11.420451 18 C 6.505446 5.979321 5.563673 5.113705 11.275448 19 C 5.742621 5.452297 4.777918 5.061776 11.472133 20 C 4.829474 4.354607 3.568262 4.541841 11.492229 21 C 5.804794 4.367167 3.777134 2.407460 9.941463 22 C 7.095816 5.406797 5.046637 1.298538 8.870038 23 C 9.184212 7.243488 7.166782 2.301763 7.770744 24 C 9.314495 7.569954 7.249918 1.377109 6.862206 25 C 10.647261 8.982170 8.575225 2.457228 5.387853 26 C 11.821386 10.040875 9.745071 3.741904 4.827104 27 C 13.057287 11.340518 10.975687 4.876792 3.506118 28 C 13.242117 11.693246 11.177442 5.071496 2.591436 29 C 12.212570 10.805528 10.180394 4.217097 3.508166 30 C 10.884717 9.434445 8.843245 2.833002 4.829710 31 C 14.602450 13.098035 12.545060 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348440 14.522008 34 H 5.889405 4.294808 4.493371 4.148703 11.268046 35 H 7.551651 7.062994 6.644056 5.529827 11.009402 36 H 6.067868 4.913157 4.058844 2.554945 9.686196 37 H 10.035472 8.012591 8.053842 3.344276 7.738805 38 H 11.857953 9.953874 9.800536 4.101633 5.628009 39 H 13.965012 12.177803 11.881994 5.842637 3.485584 40 H 12.535094 11.281359 10.550627 4.846352 3.489157 41 H 10.109794 8.807362 8.109427 2.451208 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109471 43 H 4.152505 2.770314 2.082224 5.049817 12.329912 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610196 1.516141 0.000000 15 C 4.748506 4.147518 2.688463 1.558146 0.000000 16 C 5.153486 5.059475 3.900182 2.590438 1.483725 17 C 5.908327 5.761668 4.991182 3.821418 2.455346 18 C 6.492117 5.910988 5.304213 4.363910 2.818571 19 C 5.941262 4.987328 4.491116 3.864087 2.422902 20 C 4.984042 3.929948 3.168299 2.666628 1.473652 21 C 5.514692 4.809106 2.595999 1.471401 1.576113 22 C 6.628897 6.181080 3.869324 2.619494 2.689105 23 C 8.498931 8.396912 6.063805 4.791496 4.901589 24 C 8.812060 8.385773 6.017396 4.834619 4.750669 25 C 10.215645 9.658082 7.288913 6.184712 5.986748 26 C 11.294783 10.882612 8.483286 7.339633 7.202430 27 C 12.588224 12.072722 9.678468 8.584248 8.376422 28 C 12.910125 12.179150 9.842119 8.843018 8.525804 29 C 11.985290 11.104994 8.839446 7.917171 7.532852 30 C 10.620929 9.802402 7.515881 6.549920 6.205124 31 C 14.307710 13.514884 11.197304 10.235468 9.882693 32 H 1.080469 3.133793 4.463157 4.899209 5.536048 33 H 3.147857 1.079836 2.883740 4.047586 4.417631 34 H 5.199852 5.465479 4.172769 2.767811 2.221938 35 H 7.560450 6.962901 6.334098 5.356712 3.801080 36 H 5.993249 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004431 5.732027 5.879289 38 H 11.216931 11.001124 8.601448 7.405144 7.374346 39 H 13.435904 13.013457 10.601826 9.482850 9.313177 40 H 12.418661 11.381283 9.209818 8.389557 7.931435 41 H 9.949247 8.987072 6.786372 5.912692 5.499354 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187089 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686532 4.607344 3.886697 23 C 4.790082 5.656431 6.386695 6.666194 6.162328 24 C 4.884368 5.635038 6.061667 6.220492 5.790631 25 C 6.137228 6.716048 6.954560 7.133722 6.849810 26 C 7.198884 7.755535 8.104095 8.401485 8.147729 27 C 8.404931 8.860956 9.076056 9.369881 9.205004 28 C 8.695310 9.062536 9.054539 9.247636 9.157043 29 C 7.845689 8.196744 8.046630 8.117318 8.028840 30 C 6.539396 6.989637 6.936545 6.983345 6.796694 31 C 10.057156 10.353682 10.262125 10.457784 10.434419 32 H 5.712758 6.406066 7.117421 6.712068 5.849996 33 H 5.494568 6.094551 5.990089 4.894981 3.895439 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374297 3.697516 2.720655 37 H 5.621162 6.436070 7.254276 7.636086 7.173249 38 H 7.241250 7.862661 8.394001 8.766155 8.459461 39 H 9.260098 9.711663 9.997706 10.355021 10.196836 40 H 8.343295 8.613580 8.285632 8.266378 8.245396 41 H 5.996370 6.431534 6.234587 6.137961 5.939581 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348449 7.350288 9.046747 9.484215 10.919359 33 H 5.014039 6.459852 8.786273 8.610975 9.787369 34 H 2.967344 3.102831 4.351224 4.743602 6.085932 35 H 4.877097 5.313054 6.774165 6.362236 7.073223 36 H 1.084869 2.121854 4.471041 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481434 6.206893 7.345997 43 H 3.050944 4.061717 6.028474 6.063862 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655724 12.788385 11.412777 33 H 11.072756 12.192596 12.176356 11.025960 9.778851 34 H 7.005849 8.283813 8.744263 8.033623 6.708538 35 H 8.162870 9.021134 8.927862 7.947542 6.963036 36 H 6.255245 7.311947 7.287593 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728029 9.736727 8.631436 7.368785 43 H 8.446361 9.647107 9.872850 8.940204 7.632253 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463372 4.162533 0.000000 34 H 10.136880 5.622686 6.053730 0.000000 35 H 10.050474 8.158392 6.985625 4.186687 0.000000 36 H 8.601261 6.922397 4.898857 3.975930 5.121002 37 H 6.633199 9.729433 9.759404 5.055985 7.586250 38 H 4.580809 11.775665 11.291999 6.888572 8.508572 39 H 2.671459 14.060662 13.174303 9.059525 9.920912 40 H 2.672927 13.270478 11.201629 8.650065 8.128376 41 H 4.597317 10.792743 8.889342 6.311440 6.307726 42 H 11.037756 5.196472 2.577770 4.780638 6.213937 43 H 11.225310 4.789992 3.559145 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497793 6.335632 4.948827 4.293529 0.000000 41 H 4.081661 4.784156 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872169 10.704135 8.879246 43 H 3.184677 6.905695 8.509037 10.529494 9.356900 41 42 43 41 H 0.000000 42 H 6.531902 0.000000 43 H 6.980859 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426924813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000009 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3059 3017. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 1220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000666 0.000000101 -0.000000184 2 9 0.000000282 0.000001172 -0.000000172 3 9 0.000000717 -0.000000271 0.000000286 4 8 -0.000000426 -0.000000144 -0.000000101 5 1 -0.000000440 -0.000000123 -0.000000080 6 7 0.000000302 -0.000000436 0.000000263 7 7 -0.000000254 -0.000000359 0.000000013 8 7 0.000000149 -0.000000448 0.000000109 9 7 -0.000000114 -0.000000053 0.000000022 10 7 -0.000000013 0.000000060 -0.000000036 11 6 -0.000000059 -0.000000297 0.000000016 12 6 0.000000383 -0.000000570 0.000000172 13 6 0.000000044 -0.000000588 0.000000151 14 6 -0.000000044 -0.000000244 0.000000031 15 6 0.000000289 0.000000185 0.000000035 16 6 0.000000126 0.000000475 -0.000000060 17 6 0.000000311 0.000000771 -0.000000067 18 6 0.000000830 0.000000788 0.000000038 19 6 0.000001011 0.000000282 0.000000191 20 6 0.000000626 0.000000163 0.000000102 21 6 0.000000064 -0.000000184 0.000000090 22 6 -0.000000212 -0.000000075 -0.000000081 23 6 -0.000000689 0.000000191 -0.000000219 24 6 -0.000000404 0.000000015 -0.000000120 25 6 -0.000000305 0.000000057 -0.000000101 26 6 -0.000000566 0.000000166 -0.000000200 27 6 -0.000000498 0.000000158 -0.000000170 28 6 -0.000000162 0.000000061 -0.000000038 29 6 0.000000113 -0.000000033 0.000000034 30 6 0.000000037 -0.000000066 0.000000011 31 6 -0.000000083 0.000000065 -0.000000017 32 1 -0.000000234 -0.000000179 -0.000000034 33 1 0.000000641 -0.000000736 0.000000330 34 1 -0.000000177 0.000000516 -0.000000169 35 1 0.000000902 0.000000970 0.000000070 36 1 0.000000251 -0.000000387 0.000000145 37 1 -0.000000949 0.000000279 -0.000000325 38 1 -0.000000849 0.000000253 -0.000000284 39 1 -0.000000716 0.000000255 -0.000000251 40 1 0.000000389 -0.000000132 0.000000133 41 1 0.000000254 -0.000000136 0.000000097 42 1 0.000000316 -0.000000696 0.000000238 43 1 -0.000000173 -0.000000825 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000027 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 90 91 117 DE= -1.14D-11 DEPred=-2.46D-11 R= 4.63D-01 Trust test= 4.63D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00053 0.00244 0.00328 0.00556 0.00823 Eigenvalues --- 0.01283 0.01533 0.01624 0.01662 0.01830 Eigenvalues --- 0.01902 0.01969 0.02033 0.02080 0.02111 Eigenvalues --- 0.02123 0.02169 0.02178 0.02195 0.02199 Eigenvalues --- 0.02225 0.02234 0.02273 0.02304 0.02404 Eigenvalues --- 0.02467 0.02550 0.02578 0.02631 0.02825 Eigenvalues --- 0.02923 0.03879 0.04415 0.05260 0.05709 Eigenvalues --- 0.05836 0.05926 0.06578 0.06706 0.07564 Eigenvalues --- 0.08166 0.08444 0.09280 0.10459 0.12123 Eigenvalues --- 0.13164 0.14612 0.15713 0.15799 0.15952 Eigenvalues --- 0.16000 0.16005 0.16017 0.16060 0.16063 Eigenvalues --- 0.16417 0.17835 0.19464 0.20573 0.21126 Eigenvalues --- 0.22026 0.22543 0.22698 0.23003 0.23956 Eigenvalues --- 0.24024 0.24156 0.24418 0.24506 0.24987 Eigenvalues --- 0.25114 0.25849 0.26413 0.27096 0.28377 Eigenvalues --- 0.29491 0.30461 0.30797 0.31955 0.32814 Eigenvalues --- 0.33206 0.34376 0.34713 0.34958 0.35139 Eigenvalues --- 0.35289 0.35372 0.35388 0.35451 0.35468 Eigenvalues --- 0.35484 0.35647 0.35705 0.35763 0.35888 Eigenvalues --- 0.36000 0.36240 0.37288 0.41080 0.42531 Eigenvalues --- 0.42736 0.43152 0.45174 0.46114 0.46711 Eigenvalues --- 0.46933 0.48203 0.49006 0.49201 0.49785 Eigenvalues --- 0.51383 0.51706 0.52439 0.53113 0.54306 Eigenvalues --- 0.54705 0.56595 0.57404 0.59518 0.61042 Eigenvalues --- 0.64883 0.69390 1.32286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.51160412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75408 0.24592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 -0.00000 -0.00000 2.50910 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0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 -0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 -0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 0.00000 0.00000 -0.12202 D76 2.99479 0.00000 0.00000 0.00000 0.00000 2.99480 D77 1.21133 0.00000 0.00000 0.00000 0.00000 1.21133 D78 -1.95504 0.00000 0.00000 0.00000 0.00000 -1.95504 D79 -2.71494 0.00000 0.00000 0.00000 0.00000 -2.71493 D80 0.40188 0.00000 0.00000 0.00000 0.00000 0.40188 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D84 0.00147 0.00000 0.00000 -0.00000 0.00000 0.00147 D85 -3.10034 0.00000 0.00000 -0.00000 0.00000 -3.10034 D86 0.04138 0.00000 0.00000 -0.00000 0.00000 0.04138 D87 0.04318 0.00000 0.00001 -0.00000 0.00000 0.04318 D88 -3.09829 0.00000 0.00001 -0.00000 0.00000 -3.09828 D89 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D90 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.792423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674415 5.298334 7.287581 2 9 0 -1.138055 7.910582 3.752468 3 9 0 3.818691 9.714059 3.890301 4 8 0 3.131789 5.688421 4.876425 5 1 0 3.392933 5.428575 3.966931 6 7 0 5.362004 7.361403 0.982705 7 7 0 4.546652 5.968695 2.548573 8 7 0 5.013006 7.103284 3.124368 9 7 0 2.002965 7.549959 8.467924 10 7 0 -0.396935 9.351701 15.462539 11 6 0 4.776053 6.175415 1.265686 12 6 0 5.488613 7.918872 2.171546 13 6 0 4.923094 7.276432 4.564231 14 6 0 3.513663 7.003139 5.051568 15 6 0 2.371908 8.053206 4.904681 16 6 0 1.031610 7.535115 4.535056 17 6 0 0.075977 8.370236 4.094177 18 6 0 0.272279 9.802962 4.216023 19 6 0 1.549431 10.217248 4.189906 20 6 0 2.586972 9.407346 4.364588 21 6 0 3.010210 7.632042 6.282842 22 6 0 2.259040 6.940580 7.350211 23 6 0 1.041817 5.497515 8.870142 24 6 0 1.310587 6.747816 9.347474 25 6 0 0.937084 7.290388 10.666672 26 6 0 0.276711 6.508467 11.620255 27 6 0 -0.068639 7.033707 12.852561 28 6 0 0.244928 8.362048 13.155129 29 6 0 0.905570 9.152202 12.211245 30 6 0 1.246220 8.617252 10.980717 31 6 0 -0.110363 8.910290 14.432081 32 1 0 4.511040 5.444711 0.515183 33 1 0 5.902954 8.892664 2.386245 34 1 0 0.828071 6.477930 4.636202 35 1 0 -0.575457 10.420220 4.506573 36 1 0 3.610379 8.438046 6.691617 37 1 0 0.516740 4.688294 9.354599 38 1 0 0.028893 5.475504 11.404430 39 1 0 -0.579940 6.420426 13.585459 40 1 0 1.148387 10.182072 12.446468 41 1 0 1.757911 9.222407 10.243112 42 1 0 5.251695 8.282830 4.804686 43 1 0 5.584096 6.553605 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589864 7.086886 4.046099 4.788924 4.064317 7 N 5.581874 6.126678 4.044492 2.738482 1.906445 8 N 5.633505 6.235526 2.971395 2.934369 2.477741 9 N 2.563391 5.677286 5.379110 4.199814 5.166356 10 N 9.356828 11.821669 12.321506 11.744672 12.724112 11 C 6.830275 6.646169 4.508564 3.997275 3.125303 12 C 6.898488 6.812643 2.994236 4.224441 3.717104 13 C 4.677972 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968258 16 C 3.604551 2.336849 3.596016 2.817368 3.214985 17 C 4.710565 1.342356 3.981876 4.140294 4.435286 18 C 5.629576 2.405208 3.562448 5.053947 5.379200 19 C 5.814373 3.568562 2.343610 4.846178 5.136108 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091480 4.511563 5.438197 24 C 2.544903 6.217070 6.698502 4.942608 5.918345 25 C 3.991265 7.245486 7.752229 6.396091 7.374556 26 C 4.710633 8.116006 9.087004 7.369070 8.333690 27 C 6.084305 9.204578 10.130041 8.698924 9.670231 28 C 6.771846 9.514542 10.021814 9.166198 10.145846 29 C 6.299675 8.790275 8.834030 8.411505 9.381956 30 C 4.983756 7.644065 7.621981 7.028215 7.998077 31 C 8.202167 10.775421 11.278858 10.592570 11.572156 32 H 7.343925 6.962241 5.486173 4.580629 3.628358 33 H 7.404245 7.239258 2.698337 4.914014 4.560558 34 H 3.022839 2.588267 4.469084 2.447070 2.850893 35 H 6.247372 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114425 9.422848 7.231054 8.163049 39 H 6.782660 9.960912 11.144150 9.495264 10.453879 40 H 7.123322 9.272169 8.975386 9.023986 9.976787 41 H 4.913297 7.227445 6.696771 6.570991 7.513781 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149265 0.000000 10 N 15.709623 14.235670 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606271 13 C 3.609320 2.432028 1.453021 4.882704 12.303762 14 C 4.483343 2.898642 2.443800 3.775276 11.366478 15 C 4.980077 3.824388 3.323742 3.617468 10.991858 16 C 5.603721 4.330740 4.245943 4.051075 11.169182 17 C 6.216195 5.305019 5.188444 4.849310 11.420446 18 C 6.505448 5.979319 5.563673 5.113703 11.275443 19 C 5.742622 5.452294 4.777917 5.061775 11.472130 20 C 4.829474 4.354604 3.568261 4.541841 11.492228 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406797 5.046637 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821387 10.040874 9.745070 3.741904 4.827104 27 C 13.057288 11.340517 10.975687 4.876792 3.506118 28 C 13.242117 11.693246 11.177443 5.071496 2.591436 29 C 12.212571 10.805528 10.180395 4.217097 3.508166 30 C 10.884718 9.434445 8.843246 2.833002 4.829710 31 C 14.602450 13.098035 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348442 14.522010 34 H 5.889408 4.294807 4.493372 4.148701 11.268042 35 H 7.551652 7.062991 6.644056 5.529825 11.009396 36 H 6.067868 4.913157 4.058844 2.554946 9.686197 37 H 10.035472 8.012590 8.053841 3.344276 7.738805 38 H 11.857953 9.953873 9.800535 4.101632 5.628009 39 H 13.965012 12.177802 11.881994 5.842637 3.485584 40 H 12.535095 11.281359 10.550628 4.846352 3.489157 41 H 10.109795 8.807363 8.109429 2.451208 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109472 43 H 4.152504 2.770315 2.082224 5.049818 12.329914 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147520 2.688463 1.558146 0.000000 16 C 5.153486 5.059478 3.900182 2.590438 1.483726 17 C 5.908326 5.761672 4.991182 3.821418 2.455346 18 C 6.492116 5.910991 5.304213 4.363910 2.818571 19 C 5.941260 4.987330 4.491116 3.864086 2.422902 20 C 4.984040 3.929950 3.168299 2.666628 1.473652 21 C 5.514692 4.809106 2.595999 1.471401 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385774 6.017396 4.834619 4.750669 25 C 10.215645 9.658083 7.288913 6.184712 5.986748 26 C 11.294783 10.882613 8.483285 7.339633 7.202430 27 C 12.588224 12.072723 9.678467 8.584248 8.376422 28 C 12.910125 12.179151 9.842120 8.843018 8.525803 29 C 11.985290 11.104996 8.839448 7.917171 7.532849 30 C 10.620929 9.802404 7.515883 6.549921 6.205122 31 C 14.307710 13.514886 11.197305 10.235468 9.882692 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199853 5.465482 4.172769 2.767811 2.221938 35 H 7.560449 6.962904 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004430 5.732026 5.879289 38 H 11.216931 11.001124 8.601446 7.405143 7.374347 39 H 13.435904 13.013458 10.601825 9.482850 9.313178 40 H 12.418661 11.381285 9.209822 8.389558 7.931432 41 H 9.949247 8.987074 6.786375 5.912693 5.499351 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790083 5.656432 6.386696 6.666196 6.162329 24 C 4.884367 5.635037 6.061666 6.220492 5.790631 25 C 6.137226 6.716046 6.954558 7.133721 6.849810 26 C 7.198884 7.755536 8.104096 8.401486 8.147730 27 C 8.404930 8.860955 9.076056 9.369882 9.205005 28 C 8.695307 9.062531 9.054535 9.247634 9.157042 29 C 7.845683 8.196737 8.046622 8.117313 8.028838 30 C 6.539391 6.989630 6.936538 6.983341 6.796692 31 C 10.057152 10.353677 10.262121 10.457782 10.434418 32 H 5.712757 6.406065 7.117419 6.712065 5.849994 33 H 5.494572 6.094557 5.990094 4.894985 3.895443 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697516 2.720655 37 H 5.621163 6.436071 7.254278 7.636088 7.173250 38 H 7.241253 7.862665 8.394006 8.766158 8.459463 39 H 9.260099 9.711664 9.997708 10.355023 10.196837 40 H 8.343288 8.613569 8.285621 8.266371 8.245393 41 H 5.996363 6.431524 6.234577 6.137954 5.939577 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125241 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046747 9.484215 10.919359 33 H 5.014041 6.459853 8.786274 8.610976 9.787371 34 H 2.967343 3.102831 4.351224 4.743600 6.085929 35 H 4.877097 5.313054 6.774167 6.362235 7.073221 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718433 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345997 43 H 3.050944 4.061717 6.028473 6.063862 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655724 12.788384 11.412776 33 H 11.072757 12.192597 12.176357 11.025962 9.778853 34 H 7.005849 8.283811 8.744259 8.033618 6.708533 35 H 8.162872 9.021134 8.927857 7.947533 6.963027 36 H 6.255245 7.311947 7.287594 6.188078 4.900790 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728029 9.736728 8.631438 7.368787 43 H 8.446360 9.647107 9.872852 8.940208 7.632257 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136876 5.622686 6.053734 0.000000 35 H 10.050468 8.158390 6.985630 4.186687 0.000000 36 H 8.601262 6.922396 4.898857 3.975930 5.121001 37 H 6.633199 9.729433 9.759405 5.055985 7.586253 38 H 4.580809 11.775665 11.291999 6.888574 8.508577 39 H 2.671459 14.060662 13.174304 9.059525 9.920914 40 H 2.672927 13.270477 11.201632 8.650059 8.128363 41 H 4.597317 10.792743 8.889345 6.311433 6.307713 42 H 11.037757 5.196472 2.577769 4.780638 6.213937 43 H 11.225312 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497795 6.335631 4.948827 4.293529 0.000000 41 H 4.081663 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872167 10.704134 8.879250 43 H 3.184677 6.905693 8.509033 10.529493 9.356905 41 42 43 41 H 0.000000 42 H 6.531906 0.000000 43 H 6.980864 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427350192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3286 2683. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000700 0.000000085 -0.000000181 2 9 0.000000302 0.000001178 -0.000000175 3 9 0.000000647 -0.000000296 0.000000318 4 8 -0.000000438 -0.000000159 -0.000000076 5 1 -0.000000417 -0.000000114 -0.000000087 6 7 0.000000251 -0.000000439 0.000000311 7 7 -0.000000197 -0.000000461 0.000000021 8 7 0.000000138 -0.000000408 0.000000191 9 7 -0.000000107 -0.000000029 0.000000086 10 7 -0.000000007 0.000000069 0.000000013 11 6 0.000000001 -0.000000233 -0.000000035 12 6 0.000000347 -0.000000579 0.000000052 13 6 0.000000047 -0.000000581 0.000000153 14 6 -0.000000055 -0.000000260 -0.000000014 15 6 0.000000314 0.000000277 0.000000039 16 6 0.000000178 0.000000440 -0.000000030 17 6 0.000000206 0.000000706 -0.000000105 18 6 0.000000902 0.000000879 0.000000014 19 6 0.000001115 0.000000128 0.000000215 20 6 0.000000607 0.000000284 0.000000051 21 6 0.000000054 -0.000000159 0.000000090 22 6 -0.000000201 -0.000000105 -0.000000097 23 6 -0.000000696 0.000000216 -0.000000223 24 6 -0.000000418 -0.000000029 -0.000000112 25 6 -0.000000310 0.000000045 -0.000000113 26 6 -0.000000608 0.000000187 -0.000000211 27 6 -0.000000527 0.000000193 -0.000000195 28 6 -0.000000162 0.000000064 -0.000000019 29 6 0.000000147 -0.000000074 0.000000070 30 6 0.000000068 -0.000000068 0.000000031 31 6 -0.000000069 0.000000043 -0.000000096 32 1 -0.000000217 -0.000000180 -0.000000012 33 1 0.000000613 -0.000000727 0.000000332 34 1 -0.000000186 0.000000487 -0.000000170 35 1 0.000000850 0.000000990 0.000000088 36 1 0.000000259 -0.000000386 0.000000153 37 1 -0.000000950 0.000000296 -0.000000335 38 1 -0.000000887 0.000000271 -0.000000300 39 1 -0.000000747 0.000000266 -0.000000267 40 1 0.000000429 -0.000000143 0.000000146 41 1 0.000000285 -0.000000143 0.000000108 42 1 0.000000316 -0.000000696 0.000000235 43 1 -0.000000177 -0.000000833 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000051 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 90 91 118 DE= 1.82D-12 DEPred=-2.79D-12 R=-6.51D-01 Trust test=-6.51D-01 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00248 0.00365 0.00560 0.00862 Eigenvalues --- 0.01260 0.01530 0.01620 0.01684 0.01830 Eigenvalues --- 0.01904 0.01969 0.02044 0.02080 0.02109 Eigenvalues --- 0.02124 0.02169 0.02174 0.02194 0.02204 Eigenvalues --- 0.02225 0.02234 0.02273 0.02308 0.02407 Eigenvalues --- 0.02476 0.02551 0.02577 0.02638 0.02858 Eigenvalues --- 0.02917 0.03900 0.04432 0.05277 0.05710 Eigenvalues --- 0.05847 0.05929 0.06595 0.06693 0.07580 Eigenvalues --- 0.08167 0.08544 0.09287 0.10440 0.11987 Eigenvalues --- 0.13178 0.14777 0.15796 0.15826 0.15951 Eigenvalues --- 0.16000 0.16005 0.16018 0.16062 0.16065 Eigenvalues --- 0.16447 0.17820 0.19480 0.20516 0.21126 Eigenvalues --- 0.22048 0.22546 0.22793 0.23013 0.23957 Eigenvalues --- 0.24048 0.24179 0.24424 0.24553 0.24990 Eigenvalues --- 0.25126 0.25852 0.26519 0.27096 0.28389 Eigenvalues --- 0.29549 0.30492 0.30841 0.31971 0.32804 Eigenvalues --- 0.33261 0.34373 0.34666 0.34936 0.35155 Eigenvalues --- 0.35303 0.35371 0.35385 0.35453 0.35476 Eigenvalues --- 0.35499 0.35646 0.35713 0.35821 0.35892 Eigenvalues --- 0.36001 0.36257 0.37238 0.41215 0.42543 Eigenvalues --- 0.42737 0.43904 0.45542 0.46119 0.46681 Eigenvalues --- 0.46940 0.48218 0.49033 0.49238 0.49963 Eigenvalues --- 0.51324 0.51704 0.52386 0.53049 0.54393 Eigenvalues --- 0.54727 0.56601 0.57682 0.59604 0.61604 Eigenvalues --- 0.64887 0.69247 1.32840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.92257794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30083 0.69917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.06644 D55 -2.46765 0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00472 D91 0.00178 0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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 0.000003 0.000004 YES Predicted change in Energy=-3.601716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674413 5.298335 7.287580 2 9 0 -1.138056 7.910578 3.752466 3 9 0 3.818688 9.714059 3.890296 4 8 0 3.131789 5.688421 4.876426 5 1 0 3.392934 5.428575 3.966931 6 7 0 5.362009 7.361402 0.982706 7 7 0 4.546654 5.968695 2.548575 8 7 0 5.013007 7.103285 3.124369 9 7 0 2.002964 7.549960 8.467924 10 7 0 -0.396930 9.351699 15.462542 11 6 0 4.776057 6.175414 1.265687 12 6 0 5.488615 7.918872 2.171547 13 6 0 4.923093 7.276434 4.564232 14 6 0 3.513662 7.003140 5.051568 15 6 0 2.371907 8.053206 4.904680 16 6 0 1.031609 7.535114 4.535054 17 6 0 0.075975 8.370234 4.094175 18 6 0 0.272276 9.802960 4.216020 19 6 0 1.549428 10.217246 4.189903 20 6 0 2.586970 9.407346 4.364586 21 6 0 3.010208 7.632044 6.282841 22 6 0 2.259038 6.940582 7.350210 23 6 0 1.041815 5.497516 8.870141 24 6 0 1.310586 6.747817 9.347474 25 6 0 0.937084 7.290388 10.666672 26 6 0 0.276707 6.508468 11.620253 27 6 0 -0.068641 7.033708 12.852560 28 6 0 0.244930 8.362047 13.155131 29 6 0 0.905576 9.152201 12.211248 30 6 0 1.246225 8.617250 10.980720 31 6 0 -0.110359 8.910288 14.432083 32 1 0 4.511044 5.444710 0.515185 33 1 0 5.902957 8.892664 2.386246 34 1 0 0.828070 6.477928 4.636201 35 1 0 -0.575460 10.420218 4.506571 36 1 0 3.610376 8.438048 6.691616 37 1 0 0.516738 4.688296 9.354598 38 1 0 0.028885 5.475507 11.404427 39 1 0 -0.579946 6.420428 13.585457 40 1 0 1.148397 10.182068 12.446473 41 1 0 1.757919 9.222405 10.243115 42 1 0 5.251693 8.282832 4.804687 43 1 0 5.584096 6.553609 5.049823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218316 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307262 0.981273 0.000000 6 N 7.589864 7.086890 4.046098 4.788924 4.064317 7 N 5.581874 6.126679 4.044490 2.738482 1.906445 8 N 5.633505 6.235528 2.971394 2.934369 2.477741 9 N 2.563391 5.677288 5.379113 4.199814 5.166356 10 N 9.356828 11.821673 12.321510 11.744672 12.724112 11 C 6.830275 6.646172 4.508562 3.997276 3.125303 12 C 6.898488 6.812646 2.994236 4.224442 3.717104 13 C 4.677972 6.148060 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708641 3.696996 2.424991 2.484034 2.968258 16 C 3.604548 2.336849 3.596015 2.817369 3.214985 17 C 4.710562 1.342356 3.981876 4.140294 4.435286 18 C 5.629574 2.405209 3.562448 5.053947 5.379200 19 C 5.814371 3.568562 2.343609 4.846178 5.136108 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042311 4.700605 2.906752 3.875366 23 C 1.715912 6.063440 7.091482 4.511563 5.438196 24 C 2.544903 6.217071 6.698504 4.942608 5.918345 25 C 3.991265 7.245487 7.752232 6.396091 7.374556 26 C 4.710633 8.116005 9.087006 7.369069 8.333689 27 C 6.084305 9.204578 10.130044 8.698924 9.670230 28 C 6.771846 9.514545 10.021818 9.166198 10.145846 29 C 6.299675 8.790282 8.834034 8.411505 9.381956 30 C 4.983756 7.644071 7.621985 7.028214 7.998077 31 C 8.202167 10.775425 11.278862 10.592570 11.572156 32 H 7.343925 6.962243 5.486171 4.580629 3.628358 33 H 7.404246 7.239262 2.698339 4.914014 4.560558 34 H 3.022837 2.588267 4.469084 2.447070 2.850893 35 H 6.247369 2.680201 4.492994 6.022491 6.399677 36 H 3.736432 5.609317 3.085286 3.329325 4.065478 37 H 2.446410 6.671231 8.125255 5.281361 6.152030 38 H 4.437069 8.114421 9.422849 7.231054 8.163049 39 H 6.782660 9.960910 11.144152 9.495264 10.453879 40 H 7.123322 9.272178 8.975391 9.023986 9.976786 41 H 4.913297 7.227453 6.696776 6.570991 7.513781 42 H 5.279101 6.486496 2.222166 3.351135 3.507649 43 H 4.676419 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149265 0.000000 10 N 15.709624 14.235669 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606271 13 C 3.609320 2.432028 1.453021 4.882703 12.303761 14 C 4.483344 2.898642 2.443800 3.775276 11.366478 15 C 4.980078 3.824388 3.323743 3.617469 10.991860 16 C 5.603723 4.330740 4.245944 4.051076 11.169185 17 C 6.216199 5.305020 5.188445 4.849311 11.420450 18 C 6.505451 5.979319 5.563674 5.113705 11.275448 19 C 5.742624 5.452294 4.777918 5.061776 11.472135 20 C 4.829475 4.354604 3.568261 4.541842 11.492232 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821387 10.040874 9.745071 3.741904 4.827104 27 C 13.057288 11.340517 10.975687 4.876792 3.506118 28 C 13.242118 11.693245 11.177442 5.071496 2.591436 29 C 12.212572 10.805527 10.180394 4.217097 3.508166 30 C 10.884719 9.434445 8.843245 2.833002 4.829710 31 C 14.602451 13.098034 12.545060 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348443 14.522011 34 H 5.889410 4.294807 4.493373 4.148702 11.268045 35 H 7.551656 7.062992 6.644057 5.529825 11.009400 36 H 6.067869 4.913157 4.058844 2.554945 9.686196 37 H 10.035473 8.012590 8.053841 3.344276 7.738805 38 H 11.857954 9.953873 9.800535 4.101633 5.628009 39 H 13.965013 12.177802 11.881994 5.842637 3.485584 40 H 12.535096 11.281358 10.550627 4.846352 3.489157 41 H 10.109796 8.807362 8.109428 2.451208 5.648230 42 H 3.933032 3.307923 2.066826 4.950823 12.109471 43 H 4.152504 2.770316 2.082224 5.049816 12.329911 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558145 0.000000 16 C 5.153488 5.059481 3.900182 2.590438 1.483726 17 C 5.908329 5.761675 4.991183 3.821418 2.455347 18 C 6.492118 5.910994 5.304214 4.363910 2.818571 19 C 5.941261 4.987332 4.491116 3.864086 2.422901 20 C 4.984040 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181082 3.869323 2.619494 2.689105 23 C 8.498931 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017396 4.834619 4.750669 25 C 10.215645 9.658083 7.288912 6.184712 5.986749 26 C 11.294783 10.882613 8.483285 7.339633 7.202430 27 C 12.588225 12.072724 9.678467 8.584248 8.376422 28 C 12.910126 12.179152 9.842119 8.843018 8.525805 29 C 11.985291 11.104997 8.839446 7.917171 7.532852 30 C 10.620929 9.802404 7.515881 6.549921 6.205124 31 C 14.307710 13.514886 11.197304 10.235468 9.882694 32 H 1.080469 3.133793 4.463158 4.899209 5.536048 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199854 5.465484 4.172769 2.767811 2.221938 35 H 7.560451 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732026 5.879289 38 H 11.216931 11.001125 8.601446 7.405143 7.374347 39 H 13.435904 13.013458 10.601825 9.482850 9.313178 40 H 12.418662 11.381285 9.209819 8.389558 7.931436 41 H 9.949248 8.987074 6.786373 5.912693 5.499354 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451236 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059667 3.632842 2.647741 22 C 3.128123 4.172701 4.686531 4.607344 3.886698 23 C 4.790082 5.656430 6.386695 6.666195 6.162329 24 C 4.884367 5.635037 6.061667 6.220492 5.790632 25 C 6.137228 6.716047 6.954559 7.133723 6.849812 26 C 7.198884 7.755535 8.104096 8.401486 8.147731 27 C 8.404931 8.860955 9.076057 9.369883 9.205007 28 C 8.695309 9.062534 9.054539 9.247637 9.157046 29 C 7.845687 8.196742 8.046629 8.117318 8.028842 30 C 6.539395 6.989635 6.936544 6.983345 6.796696 31 C 10.057155 10.353681 10.262125 10.457786 10.434421 32 H 5.712758 6.406067 7.117420 6.712065 5.849994 33 H 5.494575 6.094561 5.990098 4.894989 3.895445 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302621 2.190177 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697516 2.720656 37 H 5.621162 6.436069 7.254277 7.636087 7.173250 38 H 7.241251 7.862661 8.394003 8.766156 8.459463 39 H 9.260098 9.711663 9.997707 10.355023 10.196838 40 H 8.343294 8.613577 8.285630 8.266379 8.245398 41 H 5.996369 6.431531 6.234585 6.137961 5.939583 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125241 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046747 9.484215 10.919359 33 H 5.014042 6.459854 8.786275 8.610977 9.787371 34 H 2.967344 3.102831 4.351223 4.743601 6.085931 35 H 4.877096 5.313053 6.774165 6.362235 7.073222 36 H 1.084869 2.121855 4.471041 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718433 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345997 43 H 3.050944 4.061717 6.028472 6.063861 7.327111 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655724 12.788385 11.412777 33 H 11.072758 12.192598 12.176358 11.025963 9.778854 34 H 7.005849 8.283812 8.744262 8.033622 6.708537 35 H 8.162870 9.021134 8.927860 7.947540 6.963033 36 H 6.255246 7.311948 7.287594 6.188077 4.900789 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728028 9.736727 8.631436 7.368785 43 H 8.446359 9.647106 9.872850 8.940204 7.632253 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136879 5.622687 6.053736 0.000000 35 H 10.050472 8.158392 6.985634 4.186687 0.000000 36 H 8.601262 6.922396 4.898858 3.975930 5.121001 37 H 6.633199 9.729433 9.759406 5.055984 7.586250 38 H 4.580809 11.775665 11.292000 6.888572 8.508573 39 H 2.671459 14.060662 13.174305 9.059525 9.920913 40 H 2.672927 13.270478 11.201632 8.650064 8.128372 41 H 4.597317 10.792743 8.889346 6.311438 6.307721 42 H 11.037756 5.196472 2.577769 4.780638 6.213936 43 H 11.225309 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249333 0.000000 39 H 8.315926 4.701400 2.453659 0.000000 40 H 6.497794 6.335631 4.948827 4.293529 0.000000 41 H 4.081662 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872168 10.704134 8.879247 43 H 3.184677 6.905693 8.509034 10.529492 9.356900 41 42 43 41 H 0.000000 42 H 6.531903 0.000000 43 H 6.980859 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426502088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2406 1976. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2347 1826. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000659 0.000000064 -0.000000149 2 9 0.000000276 0.000001183 -0.000000169 3 9 0.000000780 -0.000000257 0.000000309 4 8 -0.000000451 -0.000000134 -0.000000096 5 1 -0.000000431 -0.000000127 -0.000000091 6 7 0.000000155 -0.000000439 0.000000264 7 7 -0.000000176 -0.000000475 0.000000023 8 7 0.000000190 -0.000000426 0.000000243 9 7 -0.000000157 -0.000000005 0.000000042 10 7 -0.000000073 0.000000115 0.000000013 11 6 -0.000000048 -0.000000195 -0.000000080 12 6 0.000000386 -0.000000595 0.000000081 13 6 0.000000046 -0.000000614 0.000000167 14 6 -0.000000016 -0.000000231 0.000000001 15 6 0.000000257 0.000000181 -0.000000014 16 6 0.000000188 0.000000433 -0.000000020 17 6 0.000000280 0.000000812 -0.000000105 18 6 0.000000888 0.000000806 0.000000063 19 6 0.000000977 0.000000286 0.000000204 20 6 0.000000550 0.000000157 0.000000099 21 6 0.000000078 -0.000000209 0.000000087 22 6 -0.000000202 -0.000000095 -0.000000094 23 6 -0.000000674 0.000000184 -0.000000220 24 6 -0.000000402 -0.000000009 -0.000000137 25 6 -0.000000298 0.000000049 -0.000000090 26 6 -0.000000516 0.000000141 -0.000000136 27 6 -0.000000428 0.000000263 -0.000000123 28 6 -0.000000189 0.000000091 0.000000017 29 6 -0.000000015 -0.000000075 0.000000104 30 6 -0.000000012 -0.000000021 0.000000018 31 6 0.000000011 -0.000000056 -0.000000255 32 1 -0.000000233 -0.000000165 -0.000000006 33 1 0.000000629 -0.000000715 0.000000340 34 1 -0.000000184 0.000000521 -0.000000171 35 1 0.000000903 0.000000963 0.000000062 36 1 0.000000269 -0.000000376 0.000000151 37 1 -0.000000946 0.000000282 -0.000000329 38 1 -0.000000813 0.000000240 -0.000000273 39 1 -0.000000680 0.000000250 -0.000000262 40 1 0.000000357 -0.000000142 0.000000099 41 1 0.000000234 -0.000000125 0.000000076 42 1 0.000000323 -0.000000698 0.000000237 43 1 -0.000000173 -0.000000839 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001183 RMS 0.000000375 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 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 90 91 119 DE= 1.14D-11 DEPred=-3.60D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00251 0.00323 0.00554 0.00786 Eigenvalues --- 0.01270 0.01533 0.01626 0.01637 0.01830 Eigenvalues --- 0.01901 0.01971 0.02023 0.02076 0.02110 Eigenvalues --- 0.02123 0.02168 0.02173 0.02189 0.02200 Eigenvalues --- 0.02225 0.02234 0.02273 0.02304 0.02401 Eigenvalues --- 0.02460 0.02550 0.02578 0.02628 0.02797 Eigenvalues --- 0.02931 0.03856 0.04426 0.05257 0.05709 Eigenvalues --- 0.05825 0.05929 0.06563 0.06704 0.07564 Eigenvalues --- 0.08150 0.08414 0.09284 0.10434 0.12104 Eigenvalues --- 0.13158 0.14540 0.15582 0.15796 0.15952 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16063 Eigenvalues --- 0.16372 0.17839 0.19443 0.20680 0.21129 Eigenvalues --- 0.22002 0.22524 0.22695 0.22998 0.23946 Eigenvalues --- 0.24013 0.24130 0.24427 0.24470 0.24986 Eigenvalues --- 0.25103 0.25848 0.26298 0.27090 0.28367 Eigenvalues --- 0.29496 0.30452 0.30748 0.31966 0.32825 Eigenvalues --- 0.33158 0.34378 0.34747 0.34958 0.35088 Eigenvalues --- 0.35306 0.35370 0.35402 0.35449 0.35465 Eigenvalues --- 0.35481 0.35648 0.35709 0.35753 0.35886 Eigenvalues --- 0.36001 0.36230 0.37386 0.40951 0.42209 Eigenvalues --- 0.42681 0.42746 0.45371 0.46118 0.46771 Eigenvalues --- 0.46923 0.48193 0.49002 0.49153 0.49661 Eigenvalues --- 0.51372 0.51706 0.52355 0.53163 0.54410 Eigenvalues --- 0.54710 0.56646 0.57242 0.59519 0.60799 Eigenvalues --- 0.64891 0.69613 1.31796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.23933587D-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: 0.33970 0.66030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 -0.00000 -0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 -0.00000 -0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 -0.00000 -0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 -0.00000 0.00000 -0.00000 3.13526 D5 -0.80114 0.00000 0.00000 0.00001 0.00001 -0.80113 D6 1.75660 -0.00000 0.00000 0.00001 0.00001 1.75661 D7 2.97809 -0.00000 0.00000 0.00001 0.00001 2.97810 D8 -0.00872 0.00000 0.00000 -0.00000 -0.00000 -0.00872 D9 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D11 -3.12448 0.00000 0.00000 0.00000 0.00000 -3.12448 D12 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D13 3.12697 -0.00000 -0.00000 -0.00000 -0.00000 3.12697 D14 0.00468 0.00000 -0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 0.00000 -0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D18 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0.00000 0.00473 D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.253530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674424 5.298330 7.287584 2 9 0 -1.138052 7.910586 3.752476 3 9 0 3.818696 9.714060 3.890306 4 8 0 3.131790 5.688420 4.876424 5 1 0 3.392937 5.428573 3.966930 6 7 0 5.361986 7.361407 0.982700 7 7 0 4.546658 5.968689 2.548573 8 7 0 5.013005 7.103282 3.124365 9 7 0 2.002969 7.549957 8.467925 10 7 0 -0.396949 9.351706 15.462532 11 6 0 4.776049 6.175413 1.265683 12 6 0 5.488597 7.918876 2.171541 13 6 0 4.923097 7.276430 4.564228 14 6 0 3.513666 7.003138 5.051568 15 6 0 2.371912 8.053206 4.904685 16 6 0 1.031613 7.535117 4.535061 17 6 0 0.075980 8.370239 4.094183 18 6 0 0.272284 9.802965 4.216030 19 6 0 1.549436 10.217249 4.189912 20 6 0 2.586977 9.407347 4.364593 21 6 0 3.010216 7.632040 6.282843 22 6 0 2.259046 6.940577 7.350212 23 6 0 1.041824 5.497512 8.870144 24 6 0 1.310592 6.747814 9.347475 25 6 0 0.937086 7.290387 10.666672 26 6 0 0.276709 6.508467 11.620253 27 6 0 -0.068645 7.033709 12.852558 28 6 0 0.244922 8.362050 13.155125 29 6 0 0.905567 9.152203 12.211243 30 6 0 1.246221 8.617251 10.980716 31 6 0 -0.110373 8.910293 14.432075 32 1 0 4.511037 5.444707 0.515182 33 1 0 5.902931 8.892672 2.386237 34 1 0 0.828073 6.477932 4.636207 35 1 0 -0.575452 10.420224 4.506582 36 1 0 3.610387 8.438042 6.691618 37 1 0 0.516748 4.688291 9.354601 38 1 0 0.028891 5.475504 11.404429 39 1 0 -0.579949 6.420429 13.585455 40 1 0 1.148384 10.182072 12.446465 41 1 0 1.757915 9.222405 10.243112 42 1 0 5.251698 8.282827 4.804684 43 1 0 5.584099 6.553602 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276445 0.000000 4 O 2.844254 4.942958 4.201196 0.000000 5 H 3.741255 5.170710 4.307266 0.981273 0.000000 6 N 7.589859 7.086872 4.046096 4.788919 4.064312 7 N 5.581875 6.126686 4.044500 2.738484 1.906446 8 N 5.633504 6.235525 2.971397 2.934368 2.477739 9 N 2.563391 5.677283 5.379108 4.199815 5.166356 10 N 9.356827 11.821653 12.321500 11.744673 12.724113 11 C 6.830273 6.646168 4.508569 3.997273 3.125301 12 C 6.898484 6.812629 2.994229 4.224437 3.717099 13 C 4.677972 6.148059 2.759694 2.414129 2.472393 14 C 3.359903 4.914223 2.964907 1.380213 1.915795 15 C 3.708644 3.696996 2.424991 2.484034 2.968261 16 C 3.604553 2.336849 3.596016 2.817368 3.214988 17 C 4.710568 1.342356 3.981877 4.140293 4.435290 18 C 5.629580 2.405209 3.562448 5.053946 5.379203 19 C 5.814375 3.568563 2.343609 4.846178 5.136111 20 C 5.124514 4.060889 1.355047 3.793311 4.079013 21 C 2.870548 4.867081 3.273024 2.402177 3.219502 22 C 1.744329 5.042311 4.700603 2.906753 3.875366 23 C 1.715912 6.063441 7.091479 4.511563 5.438197 24 C 2.544903 6.217066 6.698500 4.942608 5.918346 25 C 3.991265 7.245478 7.752226 6.396092 7.374557 26 C 4.710633 8.115997 9.087001 7.369071 8.333691 27 C 6.084305 9.204566 10.130037 8.698925 9.670232 28 C 6.771846 9.514529 10.021810 9.166199 10.145847 29 C 6.299675 8.790264 8.834025 8.411506 9.381957 30 C 4.983756 7.644057 7.621977 7.028215 7.998078 31 C 8.202167 10.775406 11.278853 10.592571 11.572157 32 H 7.343924 6.962244 5.486180 4.580627 3.628357 33 H 7.404239 7.239236 2.698321 4.914008 4.560553 34 H 3.022841 2.588267 4.469085 2.447069 2.850897 35 H 6.247376 2.680201 4.492994 6.022491 6.399680 36 H 3.736431 5.609318 3.085282 3.329325 4.065478 37 H 2.446410 6.671234 8.125253 5.281361 6.152030 38 H 4.437069 8.114417 9.422845 7.231055 8.163050 39 H 6.782660 9.960900 11.144146 9.495265 10.453880 40 H 7.123322 9.272157 8.975381 9.023987 9.976787 41 H 4.913297 7.227438 6.696767 6.570991 7.513782 42 H 5.279101 6.486495 2.222163 3.351135 3.507648 43 H 4.676417 6.979385 3.801263 2.606228 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633966 6.149266 0.000000 10 N 15.709620 14.235673 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206259 14.606269 13 C 3.609320 2.432028 1.453021 4.882706 12.303767 14 C 4.483340 2.898645 2.443800 3.775277 11.366479 15 C 4.980070 3.824395 3.323743 3.617466 10.991852 16 C 5.603711 4.330748 4.245942 4.051071 11.169172 17 C 6.216183 5.305027 5.188443 4.849306 11.420432 18 C 6.505436 5.979327 5.563672 5.113700 11.275429 19 C 5.742612 5.452302 4.777917 5.061773 11.472120 20 C 4.829467 4.354612 3.568262 4.541838 11.492221 21 C 5.804791 4.367170 3.777133 2.407461 9.941463 22 C 7.095812 5.406799 5.046638 1.298538 8.870038 23 C 9.184208 7.243489 7.166781 2.301763 7.770744 24 C 9.314492 7.569956 7.249919 1.377109 6.862206 25 C 10.647258 8.982173 8.575227 2.457228 5.387853 26 C 11.821383 10.040877 9.745072 3.741904 4.827104 27 C 13.057284 11.340520 10.975689 4.876792 3.506118 28 C 13.242114 11.693249 11.177445 5.071496 2.591436 29 C 12.212568 10.805531 10.180397 4.217097 3.508166 30 C 10.884714 9.434448 8.843247 2.833002 4.829710 31 C 14.602447 13.098038 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348436 14.522006 34 H 5.889399 4.294813 4.493372 4.148697 11.268033 35 H 7.551641 7.063000 6.644055 5.529822 11.009379 36 H 6.067866 4.913159 4.058845 2.554947 9.686198 37 H 10.035468 8.012591 8.053841 3.344276 7.738805 38 H 11.857950 9.953875 9.800536 4.101633 5.628009 39 H 13.965009 12.177805 11.881996 5.842637 3.485584 40 H 12.535091 11.281362 10.550630 4.846351 3.489157 41 H 10.109791 8.807366 8.109430 2.451208 5.648230 42 H 3.933032 3.307923 2.066827 4.950826 12.109477 43 H 4.152507 2.770311 2.082224 5.049821 12.329922 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075741 3.610192 1.516141 0.000000 15 C 4.748506 4.147511 2.688463 1.558146 0.000000 16 C 5.153487 5.059467 3.900182 2.590438 1.483726 17 C 5.908326 5.761659 4.991182 3.821418 2.455347 18 C 6.492116 5.910977 5.304213 4.363910 2.818571 19 C 5.941261 4.987318 4.491116 3.864087 2.422902 20 C 4.984042 3.929940 3.168299 2.666629 1.473652 21 C 5.514692 4.809102 2.595999 1.471401 1.576113 22 C 6.628897 6.181077 3.869324 2.619494 2.689105 23 C 8.498930 8.396909 6.063805 4.791496 4.901589 24 C 8.812059 8.385771 6.017398 4.834619 4.750667 25 C 10.215644 9.658080 7.288916 6.184712 5.986745 26 C 11.294782 10.882610 8.483288 7.339633 7.202427 27 C 12.588224 12.072721 9.678471 8.584249 8.376418 28 C 12.910125 12.179149 9.842124 8.843018 8.525799 29 C 11.985290 11.104994 8.839452 7.917172 7.532845 30 C 10.620929 9.802401 7.515886 6.549921 6.205118 31 C 14.307710 13.514884 11.197309 10.235468 9.882687 32 H 1.080469 3.133793 4.463157 4.899209 5.536051 33 H 3.147857 1.079836 2.883740 4.047581 4.417621 34 H 5.199852 5.465473 4.172769 2.767811 2.221938 35 H 7.560450 6.962891 6.334098 5.356712 3.801080 36 H 5.993249 4.922226 2.756509 2.181300 2.207951 37 H 9.261952 9.314093 7.004430 5.732026 5.879289 38 H 11.216931 11.001122 8.601449 7.405144 7.374345 39 H 13.435904 13.013456 10.601829 9.482851 9.313174 40 H 12.418661 11.381282 9.209825 8.389558 7.931427 41 H 9.949247 8.987071 6.786377 5.912693 5.499347 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887882 3.187092 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059668 3.632843 2.647741 22 C 3.128122 4.172701 4.686532 4.607345 3.886697 23 C 4.790082 5.656431 6.386697 6.666196 6.162329 24 C 4.884363 5.635033 6.061663 6.220490 5.790629 25 C 6.137221 6.716039 6.954552 7.133717 6.849807 26 C 7.198878 7.755528 8.104089 8.401481 8.147726 27 C 8.404923 8.860945 9.076047 9.369875 9.205000 28 C 8.695299 9.062521 9.054525 9.247626 9.157037 29 C 7.845676 8.196727 8.046612 8.117305 8.028832 30 C 6.539384 6.989622 6.936531 6.983335 6.796688 31 C 10.057143 10.353665 10.262108 10.457772 10.434412 32 H 5.712760 6.406069 7.117423 6.712070 5.849999 33 H 5.494555 6.094536 5.990071 4.894963 3.895425 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697517 2.720655 37 H 5.621163 6.436071 7.254279 7.636088 7.173250 38 H 7.241248 7.862658 8.394000 8.766154 8.459460 39 H 9.260091 9.711654 9.997698 10.355016 10.196832 40 H 8.343280 8.613559 8.285610 8.266363 8.245387 41 H 5.996358 6.431517 6.234570 6.137948 5.939573 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348449 7.350288 9.046746 9.484215 10.919359 33 H 5.014034 6.459847 8.786269 8.610971 9.787366 34 H 2.967343 3.102829 4.351222 4.743596 6.085924 35 H 4.877098 5.313055 6.774168 6.362232 7.073214 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033938 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206895 7.346001 43 H 3.050945 4.061718 6.028474 6.063866 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655724 12.788384 11.412776 33 H 11.072753 12.192593 12.176353 11.025957 9.778848 34 H 7.005843 8.283804 8.744252 8.033611 6.708527 35 H 8.162863 9.021123 8.927844 7.947521 6.963018 36 H 6.255247 7.311949 7.287596 6.188080 4.900792 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728033 9.736733 8.631442 7.368790 43 H 8.446365 9.647114 9.872860 8.940215 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463370 4.162533 0.000000 34 H 10.136868 5.622688 6.053719 0.000000 35 H 10.050452 8.158395 6.985608 4.186687 0.000000 36 H 8.601264 6.922397 4.898852 3.975930 5.121003 37 H 6.633199 9.729431 9.759399 5.055985 7.586254 38 H 4.580809 11.775664 11.291995 6.888568 8.508570 39 H 2.671459 14.060661 13.174300 9.059518 9.920903 40 H 2.672927 13.270478 11.201627 8.650051 8.128350 41 H 4.597317 10.792743 8.889339 6.311428 6.307705 42 H 11.037762 5.196473 2.577770 4.780638 6.213937 43 H 11.225320 4.789990 3.559150 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249334 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081664 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872171 10.704138 8.879254 43 H 3.184678 6.905695 8.509039 10.529500 9.356912 41 42 43 41 H 0.000000 42 H 6.531909 0.000000 43 H 6.980869 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429552429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000003 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 0.000000161 -0.000000256 2 9 0.000000314 0.000001175 -0.000000155 3 9 0.000000949 -0.000000174 0.000000170 4 8 -0.000000400 -0.000000084 -0.000000064 5 1 -0.000000430 -0.000000146 -0.000000134 6 7 0.000000401 -0.000000501 0.000000032 7 7 -0.000000271 -0.000000145 -0.000000000 8 7 0.000000054 -0.000000599 0.000000135 9 7 -0.000000075 -0.000000161 -0.000000156 10 7 0.000000018 0.000000025 -0.000000076 11 6 -0.000000118 -0.000000404 0.000000105 12 6 0.000000396 -0.000000566 0.000000393 13 6 0.000000041 -0.000000609 0.000000094 14 6 -0.000000071 -0.000000162 0.000000121 15 6 0.000000177 -0.000000122 0.000000002 16 6 0.000000000 0.000000583 -0.000000139 17 6 0.000000604 0.000000911 -0.000000015 18 6 0.000000633 0.000000549 0.000000117 19 6 0.000000533 0.000000671 0.000000087 20 6 0.000000788 -0.000000165 0.000000352 21 6 0.000000033 -0.000000244 0.000000129 22 6 -0.000000225 0.000000017 0.000000013 23 6 -0.000000720 0.000000106 -0.000000231 24 6 -0.000000335 0.000000169 -0.000000116 25 6 -0.000000318 0.000000070 -0.000000086 26 6 -0.000000590 0.000000159 -0.000000179 27 6 -0.000000516 0.000000115 -0.000000203 28 6 -0.000000131 0.000000052 -0.000000104 29 6 0.000000159 -0.000000051 -0.000000013 30 6 0.000000044 -0.000000020 0.000000022 31 6 -0.000000133 0.000000145 0.000000135 32 1 -0.000000223 -0.000000165 -0.000000049 33 1 0.000000675 -0.000000672 0.000000312 34 1 -0.000000147 0.000000624 -0.000000163 35 1 0.000001061 0.000000896 0.000000006 36 1 0.000000247 -0.000000398 0.000000133 37 1 -0.000000986 0.000000240 -0.000000298 38 1 -0.000000865 0.000000247 -0.000000292 39 1 -0.000000735 0.000000252 -0.000000237 40 1 0.000000401 -0.000000134 0.000000147 41 1 0.000000253 -0.000000153 0.000000112 42 1 0.000000331 -0.000000703 0.000000244 43 1 -0.000000200 -0.000000790 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000059 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 90 91 120 DE= -5.73D-11 DEPred=-1.25D-11 R= 4.57D+00 Trust test= 4.57D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00058 0.00251 0.00292 0.00560 0.00835 Eigenvalues --- 0.01279 0.01534 0.01620 0.01659 0.01830 Eigenvalues --- 0.01903 0.01965 0.02036 0.02078 0.02111 Eigenvalues --- 0.02123 0.02170 0.02180 0.02198 0.02205 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02404 Eigenvalues --- 0.02457 0.02549 0.02580 0.02629 0.02828 Eigenvalues --- 0.02916 0.03843 0.04412 0.05247 0.05708 Eigenvalues --- 0.05833 0.05930 0.06570 0.06714 0.07573 Eigenvalues --- 0.08175 0.08464 0.09282 0.10434 0.12169 Eigenvalues --- 0.13154 0.14391 0.15758 0.15793 0.15951 Eigenvalues --- 0.16000 0.16005 0.16017 0.16060 0.16063 Eigenvalues --- 0.16383 0.17830 0.19461 0.20547 0.21127 Eigenvalues --- 0.22031 0.22537 0.22663 0.23005 0.23947 Eigenvalues --- 0.24019 0.24176 0.24422 0.24516 0.24987 Eigenvalues --- 0.25107 0.25847 0.26364 0.27088 0.28370 Eigenvalues --- 0.29460 0.30467 0.30788 0.31961 0.32806 Eigenvalues --- 0.33221 0.34376 0.34708 0.34962 0.35150 Eigenvalues --- 0.35297 0.35372 0.35385 0.35452 0.35468 Eigenvalues --- 0.35484 0.35647 0.35702 0.35759 0.35887 Eigenvalues --- 0.36000 0.36243 0.37276 0.41085 0.42533 Eigenvalues --- 0.42736 0.43373 0.45241 0.46115 0.46687 Eigenvalues --- 0.46917 0.48178 0.49011 0.49172 0.49815 Eigenvalues --- 0.51381 0.51709 0.52370 0.53066 0.54278 Eigenvalues --- 0.54684 0.56607 0.57442 0.59540 0.61018 Eigenvalues --- 0.64886 0.69460 1.32548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.61970701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00438 -0.00438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 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1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 -0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 -0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 -0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 -0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 -0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 -0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 -0.00000 0.00000 0.00000 2.14497 A15 1.93325 0.00000 -0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 -0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.93417 D37 2.83536 0.00000 0.00000 0.00000 0.00000 2.83536 D38 1.52780 -0.00000 0.00000 0.00000 0.00000 1.52780 D39 -0.04784 0.00000 -0.00000 0.00000 0.00000 -0.04783 D40 -2.56729 0.00000 -0.00000 0.00000 0.00000 -2.56729 D41 2.45172 -0.00000 -0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 -0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 -0.00000 0.00000 0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 0.00000 -0.00000 0.00000 0.00000 -2.35269 D46 0.21415 0.00000 -0.00000 0.00000 0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 -0.00000 -0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 0.00000 -0.00000 -0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08181 0.00000 -0.00000 0.00001 0.00001 0.08182 D54 3.06643 -0.00000 -0.00000 0.00000 0.00000 3.06644 D55 -2.46766 0.00000 -0.00000 0.00001 0.00001 -2.46765 D56 0.51696 -0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25107 0.00000 -0.00000 0.00001 0.00001 1.25108 D58 -2.04749 -0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19822 -0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20001 -0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 -0.00000 0.00000 0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 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-0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.100409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674409 5.298336 7.287579 2 9 0 -1.138057 7.910577 3.752463 3 9 0 3.818686 9.714056 3.890293 4 8 0 3.131788 5.688421 4.876426 5 1 0 3.392927 5.428577 3.966929 6 7 0 5.362026 7.361401 0.982710 7 7 0 4.546639 5.968704 2.548571 8 7 0 5.013006 7.103286 3.124370 9 7 0 2.002960 7.549961 8.467924 10 7 0 -0.396923 9.351698 15.462545 11 6 0 4.776054 6.175422 1.265685 12 6 0 5.488634 7.918867 2.171553 13 6 0 4.923092 7.276433 4.564233 14 6 0 3.513660 7.003140 5.051568 15 6 0 2.371905 8.053205 4.904679 16 6 0 1.031607 7.535112 4.535052 17 6 0 0.075974 8.370232 4.094172 18 6 0 0.272275 9.802958 4.216017 19 6 0 1.549426 10.217245 4.189900 20 6 0 2.586968 9.407344 4.364584 21 6 0 3.010204 7.632044 6.282841 22 6 0 2.259034 6.940582 7.350209 23 6 0 1.041812 5.497517 8.870141 24 6 0 1.310583 6.747818 9.347473 25 6 0 0.937083 7.290389 10.666672 26 6 0 0.276714 6.508466 11.620257 27 6 0 -0.068633 7.033706 12.852565 28 6 0 0.244933 8.362047 13.155132 29 6 0 0.905570 9.152203 12.211247 30 6 0 1.246217 8.617253 10.980717 31 6 0 -0.110354 8.910288 14.432085 32 1 0 4.511034 5.444723 0.515180 33 1 0 5.902990 8.892652 2.386255 34 1 0 0.828069 6.477927 4.636199 35 1 0 -0.575462 10.420216 4.506568 36 1 0 3.610373 8.438048 6.691616 37 1 0 0.516734 4.688297 9.354598 38 1 0 0.028898 5.475503 11.404433 39 1 0 -0.579931 6.420424 13.585464 40 1 0 1.148387 10.182072 12.446469 41 1 0 1.757905 9.222410 10.243110 42 1 0 5.251692 8.282831 4.804689 43 1 0 5.584093 6.553607 5.049824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218315 0.000000 3 F 5.969763 5.276442 0.000000 4 O 2.844254 4.942959 4.201194 0.000000 5 H 3.741254 5.170699 4.307258 0.981273 0.000000 6 N 7.589871 7.086904 4.046100 4.788930 4.064323 7 N 5.581872 6.126663 4.044477 2.738480 1.906444 8 N 5.633506 6.235527 2.971391 2.934370 2.477743 9 N 2.563391 5.677288 5.379114 4.199814 5.166355 10 N 9.356828 11.821681 12.321513 11.744672 12.724112 11 C 6.830278 6.646167 4.508554 3.997278 3.125306 12 C 6.898494 6.812663 2.994244 4.224447 3.717110 13 C 4.677972 6.148059 2.759695 2.414129 2.472397 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708641 3.696996 2.424992 2.484034 2.968253 16 C 3.604548 2.336849 3.596015 2.817368 3.214978 17 C 4.710561 1.342356 3.981875 4.140294 4.435279 18 C 5.629573 2.405208 3.562448 5.053946 5.379194 19 C 5.814370 3.568562 2.343610 4.846177 5.136102 20 C 5.124512 4.060889 1.355047 3.793311 4.079005 21 C 2.870547 4.867080 3.273027 2.402177 3.219501 22 C 1.744328 5.042311 4.700606 2.906752 3.875365 23 C 1.715912 6.063441 7.091483 4.511563 5.438196 24 C 2.544903 6.217073 6.698505 4.942608 5.918345 25 C 3.991265 7.245490 7.752233 6.396091 7.374556 26 C 4.710633 8.116014 9.087009 7.369069 8.333689 27 C 6.084305 9.204587 10.130047 8.698923 9.670230 28 C 6.771847 9.514551 10.021821 9.166198 10.145846 29 C 6.299675 8.790283 8.834036 8.411505 9.381956 30 C 4.983756 7.644070 7.621987 7.028215 7.998077 31 C 8.202167 10.775432 11.278865 10.592570 11.572155 32 H 7.343927 6.962231 5.486159 4.580630 3.628360 33 H 7.404254 7.239291 2.698362 4.914022 4.560566 34 H 3.022837 2.588267 4.469083 2.447069 2.850886 35 H 6.247367 2.680201 4.492994 6.022490 6.399670 36 H 3.736432 5.609316 3.085288 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281361 6.152030 38 H 4.437069 8.114432 9.422852 7.231053 8.163048 39 H 6.782660 9.960922 11.144155 9.495263 10.453878 40 H 7.123322 9.272176 8.975393 9.023986 9.976786 41 H 4.913297 7.227448 6.696777 6.570991 7.513781 42 H 5.279101 6.486497 2.222168 3.351135 3.507650 43 H 4.676418 6.979385 3.801265 2.606226 2.690643 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206540 6.633959 6.149265 0.000000 10 N 15.709628 14.235666 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206268 14.606275 13 C 3.609320 2.432029 1.453021 4.882702 12.303759 14 C 4.483349 2.898637 2.443801 3.775276 11.366478 15 C 4.980086 3.824376 3.323742 3.617470 10.991862 16 C 5.603734 4.330727 4.245944 4.051077 11.169189 17 C 6.216212 5.305004 5.188445 4.849311 11.420455 18 C 6.505463 5.979304 5.563673 5.113705 11.275453 19 C 5.742633 5.452279 4.777917 5.061776 11.472139 20 C 4.829482 4.354590 3.568260 4.541843 11.492234 21 C 5.804800 4.367162 3.777134 2.407460 9.941464 22 C 7.095822 5.406793 5.046638 1.298538 8.870038 23 C 9.184219 7.243485 7.166782 2.301763 7.770744 24 C 9.314502 7.569950 7.249918 1.377109 6.862206 25 C 10.647267 8.982167 8.575225 2.457228 5.387853 26 C 11.821392 10.040871 9.745070 3.741904 4.827104 27 C 13.057293 11.340514 10.975686 4.876792 3.506118 28 C 13.242122 11.693242 11.177442 5.071496 2.591436 29 C 12.212576 10.805524 10.180394 4.217097 3.508166 30 C 10.884723 9.434441 8.843245 2.833003 4.829710 31 C 14.602455 13.098031 12.545059 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348451 14.522017 34 H 5.889420 4.294795 4.493373 4.148703 11.268049 35 H 7.551668 7.062976 6.644056 5.529825 11.009407 36 H 6.067871 4.913153 4.058844 2.554945 9.686195 37 H 10.035479 8.012589 8.053842 3.344276 7.738805 38 H 11.857959 9.953870 9.800534 4.101632 5.628009 39 H 13.965017 12.177799 11.881992 5.842637 3.485584 40 H 12.535099 11.281355 10.550627 4.846352 3.489158 41 H 10.109800 8.807359 8.109429 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950822 12.109468 43 H 4.152501 2.770322 2.082225 5.049816 12.329908 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610203 1.516141 0.000000 15 C 4.748502 4.147532 2.688463 1.558145 0.000000 16 C 5.153484 5.059495 3.900182 2.590438 1.483726 17 C 5.908323 5.761691 4.991183 3.821417 2.455347 18 C 6.492111 5.911010 5.304214 4.363909 2.818570 19 C 5.941254 4.987347 4.491116 3.864085 2.422901 20 C 4.984034 3.929963 3.168298 2.666628 1.473652 21 C 5.514692 4.809113 2.595999 1.471401 1.576113 22 C 6.628898 6.181087 3.869323 2.619494 2.689106 23 C 8.498933 8.396919 6.063804 4.791496 4.901589 24 C 8.812061 8.385780 6.017395 4.834619 4.750670 25 C 10.215645 9.658088 7.288911 6.184711 5.986750 26 C 11.294784 10.882617 8.483282 7.339632 7.202433 27 C 12.588225 12.072727 9.678464 8.584247 8.376425 28 C 12.910126 12.179156 9.842118 8.843017 8.525807 29 C 11.985290 11.105001 8.839446 7.917171 7.532853 30 C 10.620929 9.802409 7.515881 6.549921 6.205124 31 C 14.307710 13.514890 11.197302 10.235467 9.882696 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883739 4.047598 4.417656 34 H 5.199852 5.465497 4.172769 2.767811 2.221938 35 H 7.560445 6.962924 6.334098 5.356711 3.801080 36 H 5.993247 4.922233 2.756508 2.181300 2.207952 37 H 9.261957 9.314102 7.004429 5.732026 5.879289 38 H 11.216933 11.001128 8.601443 7.405142 7.374350 39 H 13.435905 13.013462 10.601822 9.482849 9.313181 40 H 12.418661 11.381289 9.209819 8.389558 7.931436 41 H 9.949247 8.987079 6.786374 5.912693 5.499353 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187082 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128123 4.172700 4.686531 4.607344 3.886698 23 C 4.790083 5.656431 6.386696 6.666195 6.162330 24 C 4.884369 5.635039 6.061667 6.220493 5.790633 25 C 6.137230 6.716050 6.954561 7.133725 6.849814 26 C 7.198889 7.755542 8.104102 8.401490 8.147734 27 C 8.404936 8.860962 9.076064 9.369887 9.205010 28 C 8.695313 9.062539 9.054543 9.247640 9.157048 29 C 7.845689 8.196743 8.046629 8.117318 8.028843 30 C 6.539395 6.989634 6.936542 6.983344 6.796696 31 C 10.057159 10.353686 10.262130 10.457789 10.434424 32 H 5.712750 6.406056 7.117408 6.712053 5.849983 33 H 5.494598 6.094589 5.990128 4.895018 3.895470 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697516 2.720656 37 H 5.621163 6.436070 7.254277 7.636087 7.173251 38 H 7.241258 7.862670 8.394011 8.766162 8.459467 39 H 9.260105 9.711672 9.997716 10.355029 10.196842 40 H 8.343294 8.613576 8.285628 8.266377 8.245398 41 H 5.996366 6.431527 6.234579 6.137956 5.939581 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125241 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350287 9.046749 9.484215 10.919359 33 H 5.014052 6.459863 8.786283 8.610985 9.787379 34 H 2.967344 3.102831 4.351225 4.743603 6.085934 35 H 4.877095 5.313052 6.774165 6.362236 7.073224 36 H 1.084869 2.121854 4.471040 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447612 3.718433 4.033939 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206891 7.345995 43 H 3.050944 4.061716 6.028471 6.063860 7.327110 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655724 12.788383 11.412775 33 H 11.072765 12.192604 12.176365 11.025970 9.778862 34 H 7.005854 8.283817 8.744266 8.033623 6.708537 35 H 8.162878 9.021142 8.927865 7.947540 6.963031 36 H 6.255244 7.311946 7.287593 6.188077 4.900789 37 H 2.916135 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728025 9.736725 8.631435 7.368784 43 H 8.446355 9.647102 9.872847 8.940204 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136883 5.622681 6.053756 0.000000 35 H 10.050478 8.158379 6.985665 4.186687 0.000000 36 H 8.601261 6.922394 4.898866 3.975931 5.121000 37 H 6.633199 9.729435 9.759413 5.055986 7.586250 38 H 4.580809 11.775666 11.292006 6.888579 8.508583 39 H 2.671459 14.060663 13.174310 9.059532 9.920923 40 H 2.672927 13.270475 11.201640 8.650064 8.128370 41 H 4.597317 10.792741 8.889355 6.311437 6.307714 42 H 11.037753 5.196472 2.577769 4.780638 6.213937 43 H 11.225306 4.789997 3.559133 4.774576 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497794 6.335631 4.948827 4.293529 0.000000 41 H 4.081663 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872164 10.704130 8.879247 43 H 3.184677 6.905692 8.509028 10.529486 9.356901 41 42 43 41 H 0.000000 42 H 6.531904 0.000000 43 H 6.980863 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183527 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425395577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 798. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2242 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1173. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3215 1103. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000694 0.000000035 -0.000000134 2 9 0.000000232 0.000001161 -0.000000185 3 9 0.000000682 -0.000000271 0.000000334 4 8 -0.000000421 -0.000000111 -0.000000189 5 1 -0.000000447 -0.000000120 0.000000007 6 7 0.000000094 -0.000000325 0.000000090 7 7 0.000000117 -0.000000391 0.000000037 8 7 0.000000131 -0.000000451 0.000000148 9 7 -0.000000141 -0.000000018 0.000000129 10 7 -0.000000010 0.000000049 -0.000000115 11 6 -0.000000094 -0.000000391 0.000000087 12 6 0.000000257 -0.000000588 0.000000337 13 6 0.000000049 -0.000000605 0.000000066 14 6 -0.000000010 -0.000000221 -0.000000058 15 6 0.000000324 0.000000174 0.000000059 16 6 0.000000228 0.000000456 -0.000000001 17 6 0.000000223 0.000000734 -0.000000094 18 6 0.000000859 0.000000853 0.000000045 19 6 0.000001161 0.000000316 0.000000207 20 6 0.000000579 0.000000146 0.000000013 21 6 0.000000064 -0.000000208 -0.000000043 22 6 -0.000000182 -0.000000074 -0.000000075 23 6 -0.000000687 0.000000222 -0.000000230 24 6 -0.000000417 -0.000000019 -0.000000117 25 6 -0.000000293 0.000000035 -0.000000097 26 6 -0.000000549 0.000000182 -0.000000319 27 6 -0.000000569 0.000000044 -0.000000176 28 6 -0.000000157 0.000000035 -0.000000101 29 6 0.000000191 0.000000083 -0.000000033 30 6 0.000000078 -0.000000175 -0.000000024 31 6 -0.000000154 0.000000152 0.000000244 32 1 -0.000000206 -0.000000179 -0.000000030 33 1 0.000000594 -0.000000672 0.000000332 34 1 -0.000000195 0.000000501 -0.000000165 35 1 0.000000867 0.000000983 0.000000080 36 1 0.000000246 -0.000000366 0.000000160 37 1 -0.000000933 0.000000300 -0.000000332 38 1 -0.000000862 0.000000266 -0.000000277 39 1 -0.000000742 0.000000261 -0.000000228 40 1 0.000000393 -0.000000111 0.000000157 41 1 0.000000271 -0.000000128 0.000000099 42 1 0.000000290 -0.000000731 0.000000239 43 1 -0.000000168 -0.000000830 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001161 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000090 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 90 91 121 DE= 7.00D-11 DEPred=-1.10D-11 R=-6.36D+00 Trust test=-6.36D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00060 0.00266 0.00334 0.00569 0.00881 Eigenvalues --- 0.01280 0.01534 0.01620 0.01674 0.01830 Eigenvalues --- 0.01904 0.01968 0.02045 0.02081 0.02110 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02407 Eigenvalues --- 0.02472 0.02552 0.02584 0.02632 0.02865 Eigenvalues --- 0.02931 0.03849 0.04407 0.05272 0.05714 Eigenvalues --- 0.05870 0.05934 0.06591 0.06707 0.07581 Eigenvalues --- 0.08192 0.08464 0.09289 0.10451 0.12333 Eigenvalues --- 0.13172 0.14432 0.15762 0.15803 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16060 0.16064 Eigenvalues --- 0.16385 0.17875 0.19461 0.20583 0.21128 Eigenvalues --- 0.22038 0.22602 0.22706 0.23007 0.23946 Eigenvalues --- 0.24025 0.24218 0.24428 0.24541 0.24987 Eigenvalues --- 0.25111 0.25851 0.26384 0.27088 0.28369 Eigenvalues --- 0.29506 0.30498 0.30838 0.31966 0.32816 Eigenvalues --- 0.33230 0.34378 0.34749 0.34962 0.35139 Eigenvalues --- 0.35301 0.35372 0.35386 0.35452 0.35470 Eigenvalues --- 0.35484 0.35649 0.35706 0.35783 0.35888 Eigenvalues --- 0.36001 0.36247 0.37451 0.41077 0.42563 Eigenvalues --- 0.42736 0.43335 0.45683 0.46120 0.46898 Eigenvalues --- 0.46968 0.48203 0.49050 0.49176 0.49801 Eigenvalues --- 0.51385 0.51740 0.52389 0.53213 0.54339 Eigenvalues --- 0.54698 0.56661 0.57607 0.59565 0.61220 Eigenvalues --- 0.64890 0.69671 1.32703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.38120203D-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= 5.97220472D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04835 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14497 -0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 -0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A30 2.10239 -0.00000 0.00000 0.00000 0.00000 2.10239 A31 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 0.00000 0.00000 0.00000 0.00000 2.08072 A33 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 -0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A41 2.05887 -0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A43 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A44 2.18784 0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 -0.00000 -0.00000 2.15437 A47 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A48 1.93570 0.00000 0.00000 0.00000 0.00000 1.93570 A49 1.98956 -0.00000 0.00000 -0.00000 -0.00000 1.98956 A50 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 A51 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A52 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A53 2.10160 -0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 -0.00000 0.00000 0.00000 0.00000 2.24654 A55 1.99235 0.00000 0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10932 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 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0.00000 -0.00006 -0.00006 2.23413 D24 0.08252 -0.00000 0.00000 -0.00006 -0.00006 0.08246 D25 -1.98992 -0.00000 0.00000 -0.00006 -0.00006 -1.98998 D26 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D27 -3.12877 -0.00000 0.00000 -0.00001 -0.00001 -3.12878 D28 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D29 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13917 D30 1.14014 0.00000 0.00000 -0.00001 -0.00001 1.14013 D31 -1.37352 0.00000 0.00000 -0.00001 -0.00001 -1.37352 D32 -2.68108 0.00000 0.00000 -0.00000 -0.00000 -2.68109 D33 -3.03255 -0.00000 0.00000 -0.00001 -0.00001 -3.03255 D34 0.73698 -0.00000 0.00000 -0.00001 -0.00001 0.73698 D35 -0.57059 -0.00000 0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93417 -0.00000 0.00000 -0.00000 -0.00000 -0.93417 D37 2.83536 -0.00000 0.00000 -0.00000 -0.00000 2.83536 D38 1.52780 0.00000 0.00000 -0.00000 -0.00000 1.52779 D39 -0.04783 -0.00000 0.00000 -0.00000 -0.00000 -0.04784 D40 -2.56729 -0.00000 0.00000 -0.00000 -0.00000 -2.56729 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 -0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00001 0.00001 2.28571 D52 -0.84272 -0.00000 0.00000 0.00001 0.00001 -0.84272 D53 0.08182 0.00000 0.00000 -0.00001 -0.00001 0.08181 D54 3.06644 0.00000 0.00000 -0.00001 -0.00001 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00001 -0.00001 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 -0.00000 0.00000 -0.00001 -0.00001 1.25107 D58 -2.04749 0.00000 0.00000 -0.00001 -0.00001 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00001 0.00001 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12202 -0.00000 0.00000 0.00001 0.00001 -0.12201 D76 2.99479 0.00000 0.00000 0.00002 0.00002 2.99481 D77 1.21133 0.00000 0.00000 0.00001 0.00001 1.21134 D78 -1.95504 0.00000 0.00000 0.00002 0.00002 -1.95502 D79 -2.71493 -0.00000 0.00000 0.00001 0.00001 -2.71492 D80 0.40188 0.00000 0.00000 0.00001 0.00001 0.40190 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D82 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13827 0.00000 0.00000 -0.00001 -0.00001 -3.13828 D84 0.00147 -0.00000 0.00000 -0.00001 -0.00001 0.00146 D85 -3.10033 -0.00000 0.00000 -0.00009 -0.00009 -3.10042 D86 0.04139 -0.00000 0.00000 -0.00009 -0.00009 0.04130 D87 0.04318 -0.00000 0.00000 -0.00009 -0.00009 0.04309 D88 -3.09828 -0.00000 0.00000 -0.00009 -0.00009 -3.09837 D89 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D90 0.00472 0.00000 0.00000 -0.00001 -0.00001 0.00472 D91 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13701 D93 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00001 0.00001 3.13768 D100 -0.00248 0.00000 0.00000 0.00001 0.00001 -0.00247 D101 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.275031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674459 5.298321 7.287595 2 9 0 -1.138056 7.910550 3.752492 3 9 0 3.818677 9.714068 3.890305 4 8 0 3.131809 5.688422 4.876426 5 1 0 3.392962 5.428571 3.966935 6 7 0 5.361954 7.361420 0.982689 7 7 0 4.546682 5.968686 2.548576 8 7 0 5.013005 7.103294 3.124359 9 7 0 2.002977 7.549958 8.467926 10 7 0 -0.396963 9.351715 15.462523 11 6 0 4.776053 6.175411 1.265684 12 6 0 5.488564 7.918897 2.171526 13 6 0 4.923101 7.276446 4.564222 14 6 0 3.513675 7.003143 5.051568 15 6 0 2.371911 8.053202 4.904689 16 6 0 1.031615 7.535101 4.535070 17 6 0 0.075974 8.370214 4.094194 18 6 0 0.272265 9.802941 4.216038 19 6 0 1.549413 10.217238 4.189915 20 6 0 2.586962 9.407344 4.364595 21 6 0 3.010224 7.632042 6.282844 22 6 0 2.259063 6.940575 7.350217 23 6 0 1.041854 5.497504 8.870153 24 6 0 1.310605 6.747812 9.347478 25 6 0 0.937090 7.290388 10.666670 26 6 0 0.276631 6.508495 11.620218 27 6 0 -0.068726 7.033739 12.852521 28 6 0 0.244917 8.362055 13.155121 29 6 0 0.905641 9.152182 12.211271 30 6 0 1.246299 8.617228 10.980746 31 6 0 -0.110383 8.910301 14.432068 32 1 0 4.511052 5.444695 0.515188 33 1 0 5.902873 8.892705 2.386214 34 1 0 0.828084 6.477915 4.636220 35 1 0 -0.575475 10.420193 4.506591 36 1 0 3.610390 8.438049 6.691616 37 1 0 0.516792 4.688277 9.354616 38 1 0 0.028747 5.475555 11.404366 39 1 0 -0.580094 6.420481 13.585391 40 1 0 1.148516 10.182032 12.446517 41 1 0 1.758052 9.222362 10.243166 42 1 0 5.251694 8.282847 4.804672 43 1 0 5.584113 6.553626 5.049809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218326 0.000000 3 F 5.969763 5.276446 0.000000 4 O 2.844254 4.942958 4.201197 0.000000 5 H 3.741256 5.170718 4.307272 0.981273 0.000000 6 N 7.589851 7.086853 4.046096 4.788910 4.064304 7 N 5.581877 6.126704 4.044517 2.738485 1.906446 8 N 5.633502 6.235525 2.971403 2.934366 2.477735 9 N 2.563391 5.677273 5.379104 4.199815 5.166358 10 N 9.356829 11.821633 12.321492 11.744675 12.724116 11 C 6.830270 6.646172 4.508581 3.997269 3.125295 12 C 6.898476 6.812607 2.994221 4.224429 3.717091 13 C 4.677971 6.148058 2.759695 2.414129 2.472391 14 C 3.359903 4.914223 2.964908 1.380213 1.915796 15 C 3.708645 3.696996 2.424992 2.484035 2.968267 16 C 3.604556 2.336849 3.596017 2.817368 3.214997 17 C 4.710572 1.342356 3.981877 4.140293 4.435298 18 C 5.629584 2.405208 3.562449 5.053947 5.379211 19 C 5.814378 3.568562 2.343610 4.846179 5.136119 20 C 5.124515 4.060889 1.355048 3.793312 4.079020 21 C 2.870547 4.867081 3.273023 2.402177 3.219504 22 C 1.744328 5.042310 4.700601 2.906753 3.875368 23 C 1.715912 6.063436 7.091478 4.511565 5.438199 24 C 2.544903 6.217054 6.698496 4.942610 5.918348 25 C 3.991265 7.245460 7.752220 6.396094 7.374559 26 C 4.710634 8.115923 9.086988 7.369077 8.333696 27 C 6.084305 9.204498 10.130024 8.698930 9.670237 28 C 6.771847 9.514510 10.021802 9.166201 10.145849 29 C 6.299675 8.790295 8.834024 8.411504 9.381956 30 C 4.983756 7.644096 7.621978 7.028212 7.998077 31 C 8.202168 10.775387 11.278845 10.592573 11.572159 32 H 7.343921 6.962256 5.486195 4.580623 3.628353 33 H 7.404229 7.239201 2.698295 4.913999 4.560543 34 H 3.022843 2.588267 4.469086 2.447069 2.850906 35 H 6.247380 2.680200 4.492994 6.022491 6.399688 36 H 3.736430 5.609317 3.085280 3.329325 4.065479 37 H 2.446410 6.671233 8.125252 5.281362 6.152031 38 H 4.437070 8.114297 9.422828 7.231065 8.163059 39 H 6.782661 9.960800 11.144129 9.495273 10.453887 40 H 7.123322 9.272223 8.975384 9.023982 9.976784 41 H 4.913297 7.227527 6.696775 6.570985 7.513777 42 H 5.279101 6.486494 2.222161 3.351135 3.507646 43 H 4.676416 6.979386 3.801263 2.606230 2.690633 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206525 6.633970 6.149267 0.000000 10 N 15.709615 14.235678 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206253 14.606265 13 C 3.609320 2.432027 1.453021 4.882708 12.303772 14 C 4.483333 2.898650 2.443800 3.775277 11.366480 15 C 4.980061 3.824409 3.323744 3.617462 10.991846 16 C 5.603697 4.330764 4.245943 4.051064 11.169161 17 C 6.216166 5.305046 5.188444 4.849298 11.420416 18 C 6.505422 5.979347 5.563675 5.113693 11.275412 19 C 5.742601 5.452321 4.777921 5.061766 11.472105 20 C 4.829460 4.354630 3.568266 4.541833 11.492211 21 C 5.804784 4.367175 3.777134 2.407461 9.941464 22 C 7.095806 5.406803 5.046638 1.298538 8.870038 23 C 9.184201 7.243491 7.166781 2.301763 7.770745 24 C 9.314486 7.569960 7.249920 1.377109 6.862207 25 C 10.647252 8.982177 8.575229 2.457228 5.387854 26 C 11.821380 10.040887 9.745083 3.741906 4.827104 27 C 13.057281 11.340529 10.975699 4.876793 3.506118 28 C 13.242109 11.693254 11.177447 5.071496 2.591436 29 C 12.212560 10.805530 10.180390 4.217096 3.508167 30 C 10.884706 9.434447 8.843240 2.833000 4.829711 31 C 14.602442 13.098043 12.545065 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210374 33 H 2.146465 3.227306 2.130426 7.348427 14.522000 34 H 5.889385 4.294828 4.493372 4.148689 11.268021 35 H 7.551626 7.063019 6.644057 5.529814 11.009358 36 H 6.067863 4.913164 4.058845 2.554948 9.686200 37 H 10.035460 8.012592 8.053840 3.344276 7.738807 38 H 11.857949 9.953890 9.800555 4.101635 5.628009 39 H 13.965007 12.177817 11.882011 5.842638 3.485584 40 H 12.535082 11.281358 10.550618 4.846349 3.489158 41 H 10.109780 8.807359 8.109413 2.451204 5.648231 42 H 3.933032 3.307923 2.066827 4.950830 12.109483 43 H 4.152511 2.770303 2.082224 5.049825 12.329930 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075740 3.610185 1.516141 0.000000 15 C 4.748511 4.147498 2.688464 1.558147 0.000000 16 C 5.153490 5.059450 3.900182 2.590438 1.483725 17 C 5.908331 5.761638 4.991182 3.821418 2.455346 18 C 6.492123 5.910958 5.304214 4.363911 2.818571 19 C 5.941270 4.987301 4.491117 3.864088 2.422902 20 C 4.984051 3.929926 3.168300 2.666630 1.473652 21 C 5.514692 4.809095 2.595999 1.471400 1.576113 22 C 6.628896 6.181070 3.869325 2.619495 2.689104 23 C 8.498927 8.396903 6.063807 4.791497 4.901587 24 C 8.812058 8.385765 6.017401 4.834620 4.750662 25 C 10.215643 9.658075 7.288920 6.184713 5.986738 26 C 11.294783 10.882612 8.483308 7.339639 7.202406 27 C 12.588225 12.072722 9.678489 8.584253 8.376399 28 C 12.910124 12.179145 9.842129 8.843019 8.525791 29 C 11.985288 11.104983 8.839442 7.917168 7.532851 30 C 10.620926 9.802389 7.515873 6.549917 6.205127 31 C 14.307710 13.514880 11.197314 10.235469 9.882680 32 H 1.080469 3.133793 4.463156 4.899210 5.536059 33 H 3.147857 1.079836 2.883741 4.047570 4.417598 34 H 5.199854 5.465457 4.172769 2.767811 2.221938 35 H 7.560457 6.962871 6.334099 5.356714 3.801081 36 H 5.993250 4.922222 2.756509 2.181300 2.207951 37 H 9.261948 9.314086 7.004431 5.732027 5.879289 38 H 11.216933 11.001130 8.601482 7.405153 7.374313 39 H 13.435906 13.013461 10.601855 9.482857 9.313147 40 H 12.418658 11.381267 9.209805 8.389552 7.931443 41 H 9.949243 8.987052 6.786349 5.912685 5.499373 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887880 3.187100 1.093252 2.118675 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059669 3.632844 2.647740 22 C 3.128120 4.172700 4.686532 4.607344 3.886696 23 C 4.790078 5.656427 6.386693 6.666193 6.162326 24 C 4.884355 5.635023 6.061653 6.220482 5.790623 25 C 6.137210 6.716025 6.954537 7.133705 6.849798 26 C 7.198836 7.755469 8.104029 8.401437 8.147700 27 C 8.404886 8.860891 9.075990 9.369834 9.204975 28 C 8.695287 9.062505 9.054507 9.247612 9.157027 29 C 7.845691 8.196752 8.046639 8.117323 8.028840 30 C 6.539405 6.989655 6.936565 6.983358 6.796699 31 C 10.057132 10.353649 10.262091 10.457758 10.434402 32 H 5.712769 6.406081 7.117437 6.712085 5.850012 33 H 5.494527 6.094502 5.990036 4.894930 3.895396 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374299 3.697518 2.720655 37 H 5.621162 6.436071 7.254280 7.636088 7.173249 38 H 7.241181 7.862563 8.393905 8.766087 8.459422 39 H 9.260037 9.711576 9.997617 10.354957 10.196798 40 H 8.343315 8.613613 8.285669 8.266404 8.245407 41 H 5.996409 6.431594 6.234654 6.138009 5.939605 42 H 4.294285 5.224988 5.239455 4.222165 2.925570 43 H 4.685455 5.878162 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540253 1.474507 0.000000 26 C 6.101020 4.727541 3.028288 2.508331 1.398862 27 C 7.280010 5.975168 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215526 4.270786 2.796419 29 C 6.471965 5.509337 4.953614 3.761157 2.419309 30 C 5.113932 4.125239 3.772145 2.483227 1.398126 31 C 8.819409 7.723128 6.626442 5.705140 4.230784 32 H 6.348451 7.350288 9.046743 9.484214 10.919358 33 H 5.014022 6.459836 8.786260 8.610963 9.787358 34 H 2.967341 3.102826 4.351217 4.743587 6.085912 35 H 4.877100 5.313055 6.774164 6.362222 7.073197 36 H 1.084869 2.121855 4.471041 3.898656 4.925923 37 H 4.931403 3.482236 1.079464 2.207232 2.944337 38 H 6.306317 4.853527 2.729305 2.737259 2.159375 39 H 8.227117 6.870860 5.071102 4.652075 3.402575 40 H 6.925263 6.141061 5.894621 4.628627 3.402082 41 H 4.447606 3.718430 4.033940 2.669432 2.141462 42 H 2.762740 4.151787 6.481437 6.206899 7.346006 43 H 3.050944 4.061719 6.028477 6.063871 7.327126 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932463 13.255535 13.655724 12.788385 11.412777 33 H 11.072754 12.192593 12.176346 11.025942 9.778831 34 H 7.005802 8.283768 8.744240 8.033624 6.708545 35 H 8.162791 9.021054 8.927824 7.947556 6.963062 36 H 6.255257 7.311958 7.287597 6.188072 4.900782 37 H 2.916133 4.251984 5.292864 5.313956 4.314294 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622717 9.728053 9.736739 8.631432 7.368778 43 H 8.446400 9.647145 9.872867 8.940197 7.632240 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463363 4.162533 0.000000 34 H 10.136856 5.622695 6.053695 0.000000 35 H 10.050432 8.158409 6.985572 4.186687 0.000000 36 H 8.601266 6.922400 4.898844 3.975928 5.121005 37 H 6.633201 9.729427 9.759390 5.055983 7.586255 38 H 4.580810 11.775662 11.292003 6.888502 8.508457 39 H 2.671459 14.060659 13.174305 9.059466 9.920803 40 H 2.672927 13.270479 11.201605 8.650081 8.128425 41 H 4.597318 10.792744 8.889314 6.311472 6.307808 42 H 11.037768 5.196473 2.577770 4.780637 6.213936 43 H 11.225328 4.789986 3.559162 4.774578 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619257 2.249327 0.000000 39 H 8.315941 4.701399 2.453659 0.000000 40 H 6.497783 6.335636 4.948827 4.293529 0.000000 41 H 4.081643 4.784159 4.286893 4.948529 2.479366 42 H 2.505698 7.486135 8.872205 10.704167 8.879232 43 H 3.184676 6.905695 8.509097 10.529546 9.356876 41 42 43 41 H 0.000000 42 H 6.531879 0.000000 43 H 6.980820 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183535 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432239435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000068 -0.000044 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1199 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2280 1517. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000646 0.000000112 -0.000000216 2 9 0.000000312 0.000001162 -0.000000180 3 9 0.000000758 -0.000000249 0.000000249 4 8 -0.000000393 -0.000000272 -0.000000194 5 1 -0.000000464 -0.000000053 0.000000051 6 7 0.000000426 -0.000000488 0.000000139 7 7 -0.000000367 -0.000000209 -0.000000092 8 7 0.000000042 -0.000000457 0.000000170 9 7 -0.000000064 -0.000000123 -0.000000091 10 7 0.000000062 0.000000007 -0.000000143 11 6 -0.000000113 -0.000000475 0.000000042 12 6 0.000000480 -0.000000557 0.000000293 13 6 0.000000139 -0.000000570 0.000000120 14 6 -0.000000170 -0.000000060 0.000000170 15 6 0.000000340 -0.000000032 -0.000000180 16 6 0.000000030 0.000000597 -0.000000121 17 6 0.000000384 0.000000776 0.000000003 18 6 0.000000800 0.000000634 0.000000060 19 6 0.000000862 0.000000473 0.000000125 20 6 0.000000686 0.000000054 0.000000264 21 6 0.000000078 -0.000000236 0.000000285 22 6 -0.000000244 0.000000019 -0.000000075 23 6 -0.000000686 0.000000172 -0.000000286 24 6 -0.000000388 0.000000057 -0.000000091 25 6 -0.000000326 0.000000084 -0.000000063 26 6 -0.000000560 0.000000185 -0.000000142 27 6 -0.000000467 0.000000290 -0.000000131 28 6 -0.000000127 0.000000057 -0.000000035 29 6 0.000000079 -0.000000105 0.000000120 30 6 -0.000000030 -0.000000024 0.000000059 31 6 -0.000000128 0.000000033 -0.000000093 32 1 -0.000000229 -0.000000158 -0.000000057 33 1 0.000000624 -0.000000711 0.000000330 34 1 -0.000000155 0.000000526 -0.000000187 35 1 0.000000945 0.000000949 0.000000058 36 1 0.000000264 -0.000000402 0.000000142 37 1 -0.000000976 0.000000260 -0.000000312 38 1 -0.000000852 0.000000243 -0.000000277 39 1 -0.000000704 0.000000267 -0.000000279 40 1 0.000000390 -0.000000174 0.000000124 41 1 0.000000257 -0.000000137 0.000000098 42 1 0.000000335 -0.000000666 0.000000260 43 1 -0.000000206 -0.000000800 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000058 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 90 91 122 DE= 2.05D-11 DEPred=-5.28D-11 R=-3.88D-01 Trust test=-3.88D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00056 0.00265 0.00332 0.00569 0.00865 Eigenvalues --- 0.01281 0.01534 0.01622 0.01667 0.01830 Eigenvalues --- 0.01904 0.01968 0.02042 0.02080 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02405 Eigenvalues --- 0.02468 0.02552 0.02583 0.02630 0.02849 Eigenvalues --- 0.02927 0.03849 0.04417 0.05270 0.05713 Eigenvalues --- 0.05862 0.05933 0.06583 0.06718 0.07578 Eigenvalues --- 0.08189 0.08458 0.09288 0.10450 0.12284 Eigenvalues --- 0.13168 0.14431 0.15734 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16017 0.16060 0.16064 Eigenvalues --- 0.16382 0.17863 0.19458 0.20578 0.21129 Eigenvalues --- 0.22030 0.22585 0.22694 0.23005 0.23949 Eigenvalues --- 0.24018 0.24200 0.24425 0.24520 0.24987 Eigenvalues --- 0.25108 0.25850 0.26345 0.27090 0.28368 Eigenvalues --- 0.29502 0.30468 0.30810 0.31959 0.32810 Eigenvalues --- 0.33211 0.34378 0.34747 0.34964 0.35139 Eigenvalues --- 0.35299 0.35372 0.35386 0.35450 0.35468 Eigenvalues --- 0.35483 0.35648 0.35703 0.35774 0.35887 Eigenvalues --- 0.36000 0.36241 0.37430 0.41042 0.42550 Eigenvalues --- 0.42735 0.43193 0.45546 0.46119 0.46858 Eigenvalues --- 0.46929 0.48193 0.49036 0.49158 0.49790 Eigenvalues --- 0.51385 0.51725 0.52385 0.53165 0.54285 Eigenvalues --- 0.54697 0.56640 0.57513 0.59548 0.61062 Eigenvalues --- 0.64886 0.69680 1.32574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.04328683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44157 0.55843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A3 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0.00000 0.00000 3.06643 D55 -2.46766 0.00000 0.00000 -0.00000 0.00000 -2.46766 D56 0.51696 -0.00000 0.00000 -0.00000 0.00000 0.51696 D57 1.25107 0.00000 0.00000 -0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19822 0.00000 0.00000 -0.00000 0.00000 -0.19822 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32003 0.00000 0.00000 -0.00000 0.00000 2.32003 D62 -0.03765 -0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 -0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 -0.00000 0.00000 0.00000 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0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13701 0.00000 0.00001 0.00000 0.00001 -3.13700 D93 3.14023 0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13768 -0.00000 -0.00000 -0.00000 -0.00001 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.810177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674441 5.298325 7.287588 2 9 0 -1.138054 7.910578 3.752490 3 9 0 3.818691 9.714063 3.890306 4 8 0 3.131797 5.688420 4.876424 5 1 0 3.392945 5.428572 3.966931 6 7 0 5.361971 7.361410 0.982693 7 7 0 4.546664 5.968687 2.548572 8 7 0 5.013004 7.103285 3.124360 9 7 0 2.002974 7.549956 8.467926 10 7 0 -0.396963 9.351712 15.462524 11 6 0 4.776046 6.175411 1.265681 12 6 0 5.488583 7.918882 2.171533 13 6 0 4.923099 7.276434 4.564223 14 6 0 3.513671 7.003139 5.051567 15 6 0 2.371914 8.053204 4.904688 16 6 0 1.031615 7.535113 4.535067 17 6 0 0.075979 8.370234 4.094194 18 6 0 0.272280 9.802959 4.216041 19 6 0 1.549431 10.217247 4.189919 20 6 0 2.586974 9.407346 4.364597 21 6 0 3.010222 7.632039 6.282844 22 6 0 2.259055 6.940575 7.350214 23 6 0 1.041838 5.497508 8.870148 24 6 0 1.310599 6.747812 9.347476 25 6 0 0.937088 7.290387 10.666670 26 6 0 0.276686 6.508475 11.620242 27 6 0 -0.068671 7.033718 12.852545 28 6 0 0.244916 8.362053 13.155121 29 6 0 0.905585 9.152198 12.211249 30 6 0 1.246243 8.617244 10.980724 31 6 0 -0.110384 8.910298 14.432069 32 1 0 4.511036 5.444702 0.515182 33 1 0 5.902909 8.892682 2.386226 34 1 0 0.828077 6.477927 4.636214 35 1 0 -0.575456 10.420216 4.506596 36 1 0 3.610392 8.438043 6.691618 37 1 0 0.516767 4.688284 9.354606 38 1 0 0.028850 5.475519 11.404409 39 1 0 -0.579996 6.420445 13.585433 40 1 0 1.148418 10.182062 12.446477 41 1 0 1.757955 9.222393 10.243127 42 1 0 5.251699 8.282832 4.804677 43 1 0 5.584106 6.553609 5.049809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969763 5.276445 0.000000 4 O 2.844253 4.942959 4.201196 0.000000 5 H 3.741254 5.170714 4.307268 0.981273 0.000000 6 N 7.589855 7.086867 4.046097 4.788916 4.064309 7 N 5.581875 6.126693 4.044506 2.738484 1.906446 8 N 5.633503 6.235525 2.971399 2.934367 2.477737 9 N 2.563391 5.677274 5.379107 4.199815 5.166357 10 N 9.356828 11.821632 12.321496 11.744674 12.724114 11 C 6.830271 6.646171 4.508574 3.997271 3.125298 12 C 6.898480 6.812622 2.994227 4.224434 3.717096 13 C 4.677971 6.148059 2.759695 2.414129 2.472392 14 C 3.359902 4.914223 2.964907 1.380213 1.915795 15 C 3.708645 3.696996 2.424991 2.484034 2.968263 16 C 3.604555 2.336849 3.596016 2.817369 3.214992 17 C 4.710570 1.342356 3.981877 4.140294 4.435293 18 C 5.629581 2.405208 3.562448 5.053947 5.379207 19 C 5.814377 3.568563 2.343610 4.846179 5.136115 20 C 5.124515 4.060889 1.355047 3.793311 4.079016 21 C 2.870547 4.867080 3.273024 2.402177 3.219503 22 C 1.744328 5.042309 4.700602 2.906752 3.875366 23 C 1.715912 6.063436 7.091479 4.511563 5.438197 24 C 2.544903 6.217056 6.698498 4.942609 5.918346 25 C 3.991265 7.245463 7.752223 6.396093 7.374557 26 C 4.710633 8.115965 9.086996 7.369072 8.333692 27 C 6.084305 9.204534 10.130033 8.698927 9.670233 28 C 6.771847 9.514510 10.021806 9.166200 10.145848 29 C 6.299675 8.790260 8.834023 8.411506 9.381957 30 C 4.983756 7.644057 7.621977 7.028214 7.998078 31 C 8.202167 10.775386 11.278849 10.592572 11.572158 32 H 7.343922 6.962250 5.486186 4.580626 3.628355 33 H 7.404235 7.239224 2.698312 4.914005 4.560549 34 H 3.022843 2.588267 4.469085 2.447069 2.850900 35 H 6.247377 2.680201 4.492994 6.022491 6.399684 36 H 3.736431 5.609316 3.085282 3.329325 4.065478 37 H 2.446410 6.671230 8.125253 5.281361 6.152030 38 H 4.437069 8.114373 9.422840 7.231058 8.163052 39 H 6.782661 9.960858 11.144140 9.495267 10.453882 40 H 7.123322 9.272163 8.975381 9.023986 9.976787 41 H 4.913297 7.227454 6.696768 6.570989 7.513780 42 H 5.279101 6.486494 2.222163 3.351135 3.507647 43 H 4.676416 6.979386 3.801264 2.606229 2.690635 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206529 6.633967 6.149267 0.000000 10 N 15.709619 14.235676 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206257 14.606270 13 C 3.609320 2.432027 1.453021 4.882708 12.303772 14 C 4.483337 2.898647 2.443800 3.775277 11.366480 15 C 4.980066 3.824399 3.323743 3.617463 10.991848 16 C 5.603706 4.330753 4.245942 4.051066 11.169162 17 C 6.216178 5.305035 5.188444 4.849298 11.420416 18 C 6.505433 5.979335 5.563674 5.113692 11.275411 19 C 5.742610 5.452311 4.777919 5.061767 11.472106 20 C 4.829465 4.354619 3.568263 4.541835 11.492213 21 C 5.804788 4.367171 3.777134 2.407461 9.941464 22 C 7.095810 5.406800 5.046637 1.298538 8.870038 23 C 9.184205 7.243489 7.166781 2.301763 7.770744 24 C 9.314490 7.569957 7.249920 1.377109 6.862206 25 C 10.647256 8.982174 8.575228 2.457228 5.387853 26 C 11.821382 10.040880 9.745076 3.741905 4.827104 27 C 13.057283 11.340523 10.975693 4.876792 3.506118 28 C 13.242113 11.693251 11.177447 5.071496 2.591436 29 C 12.212566 10.805532 10.180396 4.217097 3.508166 30 C 10.884712 9.434448 8.843246 2.833002 4.829710 31 C 14.602446 13.098041 12.545066 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210373 33 H 2.146465 3.227306 2.130426 7.348434 14.522006 34 H 5.889393 4.294818 4.493371 4.148692 11.268024 35 H 7.551637 7.063008 6.644057 5.529812 11.009355 36 H 6.067865 4.913161 4.058845 2.554948 9.686201 37 H 10.035464 8.012590 8.053840 3.344276 7.738806 38 H 11.857949 9.953880 9.800542 4.101633 5.628009 39 H 13.965008 12.177809 11.882001 5.842637 3.485584 40 H 12.535089 11.281362 10.550628 4.846351 3.489158 41 H 10.109788 8.807365 8.109426 2.451207 5.648230 42 H 3.933032 3.307923 2.066827 4.950829 12.109483 43 H 4.152508 2.770308 2.082224 5.049825 12.329931 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075740 3.610189 1.516141 0.000000 15 C 4.748507 4.147506 2.688463 1.558146 0.000000 16 C 5.153488 5.059461 3.900182 2.590438 1.483725 17 C 5.908329 5.761652 4.991182 3.821418 2.455346 18 C 6.492121 5.910971 5.304214 4.363910 2.818570 19 C 5.941267 4.987313 4.491116 3.864087 2.422902 20 C 4.984046 3.929935 3.168299 2.666629 1.473652 21 C 5.514692 4.809099 2.595999 1.471400 1.576113 22 C 6.628896 6.181074 3.869325 2.619494 2.689104 23 C 8.498927 8.396907 6.063806 4.791496 4.901588 24 C 8.812058 8.385769 6.017400 4.834620 4.750664 25 C 10.215643 9.658079 7.288919 6.184713 5.986741 26 C 11.294782 10.882611 8.483296 7.339635 7.202419 27 C 12.588224 12.072722 9.678479 8.584250 8.376410 28 C 12.910125 12.179149 9.842128 8.843019 8.525794 29 C 11.985290 11.104991 8.839452 7.917171 7.532844 30 C 10.620928 9.802398 7.515885 6.549921 6.205118 31 C 14.307710 13.514884 11.197314 10.235469 9.882682 32 H 1.080469 3.133793 4.463157 4.899209 5.536053 33 H 3.147857 1.079836 2.883740 4.047577 4.417612 34 H 5.199852 5.465466 4.172769 2.767811 2.221938 35 H 7.560454 6.962885 6.334098 5.356712 3.801080 36 H 5.993249 4.922225 2.756509 2.181300 2.207951 37 H 9.261950 9.314090 7.004431 5.732026 5.879289 38 H 11.216931 11.001124 8.601460 7.405147 7.374334 39 H 13.435904 13.013458 10.601839 9.482853 9.313164 40 H 12.418661 11.381279 9.209822 8.389557 7.931429 41 H 9.949246 8.987066 6.786371 5.912691 5.499353 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887881 3.187095 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647740 22 C 3.128121 4.172699 4.686529 4.607343 3.886696 23 C 4.790080 5.656427 6.386692 6.666193 6.162327 24 C 4.884358 5.635025 6.061654 6.220483 5.790625 25 C 6.137213 6.716027 6.954539 7.133708 6.849801 26 C 7.198861 7.755503 8.104062 8.401462 8.147716 27 C 8.404907 8.860920 9.076020 9.369855 9.204989 28 C 8.695289 9.062505 9.054508 9.247613 9.157030 29 C 7.845675 8.196724 8.046608 8.117302 8.028830 30 C 6.539386 6.989623 6.936530 6.983334 6.796687 31 C 10.057134 10.353649 10.262090 10.457759 10.434404 32 H 5.712763 6.406074 7.117430 6.712077 5.850004 33 H 5.494545 6.094524 5.990059 4.894952 3.895414 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621162 6.436069 7.254276 7.636086 7.173249 38 H 7.241224 7.862623 8.393964 8.766129 8.459446 39 H 9.260070 9.711622 9.997664 10.354991 10.196818 40 H 8.343285 8.613564 8.285615 8.266366 8.245388 41 H 5.996368 6.431531 6.234585 6.137959 5.939579 42 H 4.294285 5.224988 5.239455 4.222165 2.925570 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350287 9.046744 9.484214 10.919358 33 H 5.014030 6.459843 8.786265 8.610969 9.787364 34 H 2.967343 3.102828 4.351220 4.743591 6.085917 35 H 4.877097 5.313051 6.774163 6.362222 7.073198 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482236 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925266 6.141062 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151786 6.481436 6.206898 7.346005 43 H 3.050945 4.061720 6.028476 6.063870 7.327124 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932463 13.255535 13.655723 12.788384 11.412776 33 H 11.072754 12.192594 12.176352 11.025954 9.778844 34 H 7.005827 8.283789 8.744243 8.033610 6.708528 35 H 8.162831 9.021089 8.927823 7.947516 6.963018 36 H 6.255251 7.311953 7.287598 6.188079 4.900790 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622704 9.728042 9.736738 8.631443 7.368790 43 H 8.446379 9.647128 9.872867 8.940214 7.632260 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463370 4.162533 0.000000 34 H 10.136859 5.622690 6.053710 0.000000 35 H 10.050430 8.158402 6.985595 4.186687 0.000000 36 H 8.601266 6.922399 4.898850 3.975929 5.121001 37 H 6.633200 9.729428 9.759396 5.055983 7.586250 38 H 4.580810 11.775662 11.291998 6.888546 8.508528 39 H 2.671459 14.060659 13.174303 9.059498 9.920860 40 H 2.672927 13.270478 11.201622 8.650055 8.128356 41 H 4.597318 10.792743 8.889333 6.311437 6.307723 42 H 11.037768 5.196473 2.577770 4.780637 6.213936 43 H 11.225328 4.789989 3.559154 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619245 2.249332 0.000000 39 H 8.315933 4.701400 2.453659 0.000000 40 H 6.497794 6.335633 4.948827 4.293529 0.000000 41 H 4.081659 4.784157 4.286893 4.948529 2.479366 42 H 2.505698 7.486135 8.872183 10.704150 8.879251 43 H 3.184678 6.905696 8.509059 10.529518 9.356906 41 42 43 41 H 0.000000 42 H 6.531903 0.000000 43 H 6.980858 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183536 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432208371 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000041 0.000030 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2109 1825. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 1826. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000631 0.000000132 -0.000000220 2 9 0.000000312 0.000001175 -0.000000171 3 9 0.000000880 -0.000000213 0.000000219 4 8 -0.000000419 -0.000000151 -0.000000067 5 1 -0.000000424 -0.000000137 -0.000000118 6 7 0.000000335 -0.000000494 0.000000208 7 7 -0.000000296 -0.000000309 -0.000000026 8 7 0.000000082 -0.000000491 0.000000195 9 7 -0.000000085 -0.000000111 -0.000000109 10 7 -0.000000001 0.000000064 -0.000000002 11 6 -0.000000073 -0.000000317 0.000000007 12 6 0.000000450 -0.000000546 0.000000177 13 6 0.000000073 -0.000000593 0.000000140 14 6 -0.000000108 -0.000000162 0.000000114 15 6 0.000000240 0.000000027 -0.000000025 16 6 0.000000083 0.000000540 -0.000000097 17 6 0.000000431 0.000000843 -0.000000038 18 6 0.000000771 0.000000675 0.000000081 19 6 0.000000783 0.000000413 0.000000146 20 6 0.000000608 0.000000026 0.000000242 21 6 0.000000059 -0.000000199 0.000000140 22 6 -0.000000230 -0.000000014 -0.000000026 23 6 -0.000000702 0.000000126 -0.000000235 24 6 -0.000000377 0.000000094 -0.000000109 25 6 -0.000000321 0.000000062 -0.000000097 26 6 -0.000000580 0.000000162 -0.000000139 27 6 -0.000000484 0.000000224 -0.000000165 28 6 -0.000000145 0.000000083 -0.000000034 29 6 0.000000091 -0.000000105 0.000000079 30 6 0.000000019 0.000000001 0.000000044 31 6 -0.000000066 0.000000018 -0.000000143 32 1 -0.000000225 -0.000000164 -0.000000026 33 1 0.000000639 -0.000000705 0.000000324 34 1 -0.000000166 0.000000554 -0.000000169 35 1 0.000000973 0.000000930 0.000000036 36 1 0.000000252 -0.000000403 0.000000142 37 1 -0.000000974 0.000000260 -0.000000303 38 1 -0.000000870 0.000000249 -0.000000298 39 1 -0.000000732 0.000000265 -0.000000271 40 1 0.000000412 -0.000000159 0.000000137 41 1 0.000000273 -0.000000151 0.000000106 42 1 0.000000335 -0.000000686 0.000000241 43 1 -0.000000191 -0.000000813 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001175 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000032 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 90 91 123 DE= -6.37D-12 DEPred=-2.81D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00059 0.00262 0.00331 0.00567 0.00864 Eigenvalues --- 0.01281 0.01534 0.01622 0.01667 0.01830 Eigenvalues --- 0.01904 0.01971 0.02041 0.02079 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02468 0.02552 0.02583 0.02630 0.02849 Eigenvalues --- 0.02934 0.03848 0.04415 0.05271 0.05713 Eigenvalues --- 0.05864 0.05931 0.06583 0.06714 0.07578 Eigenvalues --- 0.08189 0.08460 0.09288 0.10450 0.12291 Eigenvalues --- 0.13167 0.14434 0.15743 0.15798 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16060 0.16064 Eigenvalues --- 0.16390 0.17868 0.19459 0.20615 0.21129 Eigenvalues --- 0.22030 0.22586 0.22692 0.23009 0.23950 Eigenvalues --- 0.24024 0.24200 0.24432 0.24519 0.24987 Eigenvalues --- 0.25108 0.25851 0.26366 0.27089 0.28368 Eigenvalues --- 0.29501 0.30493 0.30813 0.31966 0.32814 Eigenvalues --- 0.33214 0.34378 0.34754 0.34963 0.35143 Eigenvalues --- 0.35298 0.35372 0.35388 0.35451 0.35469 Eigenvalues --- 0.35484 0.35649 0.35705 0.35774 0.35888 Eigenvalues --- 0.36001 0.36241 0.37470 0.41047 0.42549 Eigenvalues --- 0.42736 0.43276 0.45563 0.46122 0.46894 Eigenvalues --- 0.46947 0.48191 0.49036 0.49156 0.49825 Eigenvalues --- 0.51386 0.51730 0.52384 0.53205 0.54333 Eigenvalues --- 0.54702 0.56668 0.57512 0.59547 0.61095 Eigenvalues --- 0.64885 0.69715 1.32594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.47954028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84509 0.15491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 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-0.00000 -0.00000 -0.00000 0.00178 D92 -3.13700 -0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 -0.00000 0.00000 -0.00247 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.561988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674436 5.298328 7.287588 2 9 0 -1.138057 7.910564 3.752482 3 9 0 3.818682 9.714061 3.890297 4 8 0 3.131800 5.688420 4.876428 5 1 0 3.392943 5.428575 3.966932 6 7 0 5.361993 7.361410 0.982698 7 7 0 4.546653 5.968699 2.548571 8 7 0 5.013004 7.103290 3.124363 9 7 0 2.002969 7.549959 8.467925 10 7 0 -0.396946 9.351708 15.462532 11 6 0 4.776048 6.175419 1.265682 12 6 0 5.488604 7.918880 2.171539 13 6 0 4.923097 7.276439 4.564226 14 6 0 3.513668 7.003141 5.051568 15 6 0 2.371910 8.053202 4.904683 16 6 0 1.031612 7.535105 4.535062 17 6 0 0.075974 8.370223 4.094187 18 6 0 0.272271 9.802949 4.216033 19 6 0 1.549420 10.217241 4.189911 20 6 0 2.586966 9.407343 4.364590 21 6 0 3.010216 7.632042 6.282843 22 6 0 2.259050 6.940578 7.350213 23 6 0 1.041834 5.497510 8.870147 24 6 0 1.310594 6.747815 9.347475 25 6 0 0.937086 7.290389 10.666671 26 6 0 0.276674 6.508481 11.620238 27 6 0 -0.068679 7.033722 12.852543 28 6 0 0.244923 8.362052 13.155125 29 6 0 0.905602 9.152194 12.211257 30 6 0 1.246255 8.617242 10.980730 31 6 0 -0.110372 8.910296 14.432075 32 1 0 4.511035 5.444714 0.515181 33 1 0 5.902942 8.892674 2.386235 34 1 0 0.828078 6.477919 4.636209 35 1 0 -0.575467 10.420204 4.506588 36 1 0 3.610382 8.438049 6.691616 37 1 0 0.516765 4.688286 9.354607 38 1 0 0.028826 5.475528 11.404401 39 1 0 -0.580011 6.420452 13.585428 40 1 0 1.148446 10.182054 12.446490 41 1 0 1.757975 9.222387 10.243136 42 1 0 5.251694 8.282838 4.804680 43 1 0 5.584104 6.553616 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942960 4.201196 0.000000 5 H 3.741254 5.170707 4.307264 0.981273 0.000000 6 N 7.589863 7.086884 4.046098 4.788923 4.064316 7 N 5.581873 6.126677 4.044491 2.738482 1.906445 8 N 5.633504 6.235525 2.971394 2.934369 2.477740 9 N 2.563391 5.677277 5.379110 4.199814 5.166356 10 N 9.356828 11.821650 12.321503 11.744673 12.724113 11 C 6.830274 6.646168 4.508563 3.997275 3.125302 12 C 6.898487 6.812642 2.994235 4.224441 3.717103 13 C 4.677972 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968258 16 C 3.604552 2.336849 3.596016 2.817369 3.214985 17 C 4.710566 1.342356 3.981876 4.140294 4.435287 18 C 5.629576 2.405208 3.562448 5.053947 5.379200 19 C 5.814373 3.568562 2.343610 4.846178 5.136109 20 C 5.124513 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042308 4.700604 2.906752 3.875365 23 C 1.715912 6.063435 7.091480 4.511563 5.438196 24 C 2.544903 6.217059 6.698501 4.942608 5.918345 25 C 3.991265 7.245470 7.752227 6.396092 7.374556 26 C 4.710633 8.115964 9.086999 7.369072 8.333692 27 C 6.084305 9.204538 10.130036 8.698926 9.670232 28 C 6.771847 9.514524 10.021812 9.166199 10.145847 29 C 6.299675 8.790281 8.834031 8.411504 9.381955 30 C 4.983756 7.644076 7.621983 7.028213 7.998076 31 C 8.202167 10.775402 11.278855 10.592571 11.572156 32 H 7.343924 6.962239 5.486172 4.580628 3.628358 33 H 7.404245 7.239257 2.698336 4.914014 4.560558 34 H 3.022842 2.588267 4.469084 2.447070 2.850892 35 H 6.247371 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671230 8.125254 5.281360 6.152029 38 H 4.437069 8.114362 9.422841 7.231059 8.163052 39 H 6.782661 9.960857 11.144143 9.495267 10.453881 40 H 7.123322 9.272192 8.975390 9.023984 9.976785 41 H 4.913297 7.227480 6.696777 6.570988 7.513778 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979386 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149267 0.000000 10 N 15.709623 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882707 12.303767 14 C 4.483343 2.898642 2.443800 3.775277 11.366479 15 C 4.980075 3.824386 3.323741 3.617466 10.991854 16 C 5.603718 4.330738 4.245942 4.051070 11.169173 17 C 6.216194 5.305018 5.188443 4.849301 11.420430 18 C 6.505447 5.979319 5.563673 5.113693 11.275425 19 C 5.742621 5.452294 4.777917 5.061768 11.472117 20 C 4.829473 4.354604 3.568261 4.541837 11.492221 21 C 5.804794 4.367166 3.777134 2.407460 9.941463 22 C 7.095816 5.406797 5.046638 1.298538 8.870038 23 C 9.184212 7.243487 7.166782 2.301763 7.770744 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647261 8.982171 8.575228 2.457228 5.387853 26 C 11.821388 10.040878 9.745077 3.741905 4.827104 27 C 13.057289 11.340520 10.975693 4.876792 3.506118 28 C 13.242117 11.693247 11.177445 5.071496 2.591436 29 C 12.212569 10.805526 10.180393 4.217097 3.508166 30 C 10.884716 9.434443 8.843243 2.833001 4.829710 31 C 14.602450 13.098036 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889404 4.294804 4.493370 4.148697 11.268035 35 H 7.551652 7.062991 6.644055 5.529812 11.009372 36 H 6.067869 4.913157 4.058845 2.554947 9.686198 37 H 10.035471 8.012589 8.053841 3.344276 7.738806 38 H 11.857956 9.953879 9.800545 4.101634 5.628009 39 H 13.965014 12.177807 11.882002 5.842638 3.485584 40 H 12.535092 11.281355 10.550623 4.846351 3.489157 41 H 10.109792 8.807358 8.109422 2.451206 5.648230 42 H 3.933032 3.307923 2.066826 4.950827 12.109477 43 H 4.152504 2.770315 2.082224 5.049823 12.329922 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610196 1.516141 0.000000 15 C 4.748503 4.147518 2.688462 1.558145 0.000000 16 C 5.153484 5.059476 3.900182 2.590438 1.483726 17 C 5.908325 5.761671 4.991182 3.821418 2.455346 18 C 6.492115 5.910990 5.304213 4.363909 2.818570 19 C 5.941260 4.987330 4.491116 3.864086 2.422902 20 C 4.984039 3.929949 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576114 22 C 6.628897 6.181081 3.869325 2.619494 2.689105 23 C 8.498930 8.396913 6.063806 4.791496 4.901588 24 C 8.812060 8.385775 6.017399 4.834619 4.750666 25 C 10.215644 9.658084 7.288917 6.184712 5.986744 26 C 11.294783 10.882617 8.483296 7.339635 7.202420 27 C 12.588225 12.072727 9.678478 8.584250 8.376412 28 C 12.910125 12.179153 9.842125 8.843018 8.525799 29 C 11.985289 11.104994 8.839446 7.917170 7.532852 30 C 10.620927 9.802402 7.515879 6.549919 6.205125 31 C 14.307709 13.514887 11.197309 10.235468 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047587 4.417633 34 H 5.199849 5.465480 4.172769 2.767811 2.221938 35 H 7.560449 6.962904 6.334097 5.356711 3.801080 36 H 5.993248 4.922230 2.756509 2.181300 2.207952 37 H 9.261953 9.314096 7.004431 5.732026 5.879289 38 H 11.216933 11.001131 8.601463 7.405148 7.374332 39 H 13.435905 13.013464 10.601839 9.482853 9.313165 40 H 12.418659 11.381281 9.209814 8.389555 7.931439 41 H 9.949244 8.987069 6.786364 5.912689 5.499363 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059665 3.632842 2.647740 22 C 3.128121 4.172698 4.686528 4.607342 3.886696 23 C 4.790080 5.656426 6.386690 6.666192 6.162327 24 C 4.884361 5.635027 6.061655 6.220484 5.790627 25 C 6.137219 6.716033 6.954543 7.133711 6.849805 26 C 7.198862 7.755502 8.104060 8.401461 8.147717 27 C 8.404910 8.860922 9.076021 9.369857 9.204992 28 C 8.695298 9.062516 9.054518 9.247621 9.157036 29 C 7.845688 8.196742 8.046626 8.117315 8.028840 30 C 6.539398 6.989638 6.936546 6.983346 6.796696 31 C 10.057144 10.353662 10.262103 10.457769 10.434411 32 H 5.712754 6.406064 7.117418 6.712065 5.849993 33 H 5.494570 6.094556 5.990093 4.894985 3.895442 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720655 37 H 5.621162 6.436068 7.254274 7.636085 7.173249 38 H 7.241220 7.862614 8.393954 8.766123 8.459444 39 H 9.260071 9.711620 9.997661 10.354990 10.196819 40 H 8.343302 8.613588 8.285640 8.266385 8.245401 41 H 5.996385 6.431553 6.234608 6.137977 5.939591 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101019 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350286 9.046745 9.484214 10.919358 33 H 5.014041 6.459853 8.786275 8.610978 9.787372 34 H 2.967344 3.102830 4.351222 4.743596 6.085923 35 H 4.877094 5.313048 6.774159 6.362222 7.073202 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853526 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151786 6.481435 6.206896 7.346002 43 H 3.050945 4.061720 6.028476 6.063868 7.327121 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655723 12.788383 11.412775 33 H 11.072763 12.192602 12.176359 11.025960 9.778851 34 H 7.005829 8.283794 8.744253 8.033623 6.708541 35 H 8.162827 9.021089 8.927834 7.947536 6.963035 36 H 6.255251 7.311952 7.287595 6.188075 4.900786 37 H 2.916134 4.251984 5.292862 5.313955 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622703 9.728040 9.736733 8.631435 7.368783 43 H 8.446380 9.647126 9.872860 8.940205 7.632251 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136870 5.622682 6.053732 0.000000 35 H 10.050444 8.158390 6.985630 4.186687 0.000000 36 H 8.601263 6.922396 4.898858 3.975931 5.120998 37 H 6.633200 9.729431 9.759405 5.055985 7.586247 38 H 4.580809 11.775664 11.292008 6.888543 8.508514 39 H 2.671459 14.060660 13.174311 9.059500 9.920856 40 H 2.672927 13.270476 11.201627 8.650072 8.128385 41 H 4.597317 10.792741 8.889339 6.311454 6.307749 42 H 11.037762 5.196472 2.577770 4.780638 6.213936 43 H 11.225320 4.789993 3.559143 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619246 2.249331 0.000000 39 H 8.315933 4.701400 2.453659 0.000000 40 H 6.497789 6.335633 4.948827 4.293529 0.000000 41 H 4.081654 4.784157 4.286893 4.948529 2.479366 42 H 2.505698 7.486134 8.872185 10.704149 8.879242 43 H 3.184679 6.905695 8.509064 10.529518 9.356893 41 42 43 41 H 0.000000 42 H 6.531894 0.000000 43 H 6.980846 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430422495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000009 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2523 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2516 1746. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000685 0.000000103 -0.000000199 2 9 0.000000241 0.000001158 -0.000000172 3 9 0.000000695 -0.000000245 0.000000296 4 8 -0.000000415 -0.000000071 -0.000000108 5 1 -0.000000434 -0.000000122 -0.000000079 6 7 0.000000223 -0.000000380 0.000000124 7 7 -0.000000058 -0.000000348 0.000000060 8 7 0.000000111 -0.000000533 0.000000052 9 7 -0.000000120 -0.000000068 0.000000051 10 7 -0.000000025 0.000000050 -0.000000069 11 6 -0.000000071 -0.000000316 0.000000106 12 6 0.000000296 -0.000000570 0.000000305 13 6 0.000000033 -0.000000588 0.000000133 14 6 -0.000000029 -0.000000310 -0.000000022 15 6 0.000000245 0.000000170 0.000000078 16 6 0.000000134 0.000000478 -0.000000045 17 6 0.000000396 0.000000775 -0.000000076 18 6 0.000000745 0.000000750 0.000000038 19 6 0.000000998 0.000000392 0.000000190 20 6 0.000000716 0.000000062 0.000000103 21 6 0.000000066 -0.000000182 -0.000000006 22 6 -0.000000188 -0.000000090 -0.000000055 23 6 -0.000000699 0.000000194 -0.000000206 24 6 -0.000000383 0.000000043 -0.000000111 25 6 -0.000000286 0.000000052 -0.000000095 26 6 -0.000000556 0.000000171 -0.000000265 27 6 -0.000000516 0.000000039 -0.000000190 28 6 -0.000000156 0.000000037 -0.000000103 29 6 0.000000155 0.000000042 -0.000000055 30 6 0.000000059 -0.000000123 -0.000000019 31 6 -0.000000119 0.000000158 0.000000200 32 1 -0.000000213 -0.000000176 -0.000000028 33 1 0.000000630 -0.000000697 0.000000317 34 1 -0.000000179 0.000000553 -0.000000160 35 1 0.000000915 0.000000971 0.000000060 36 1 0.000000244 -0.000000378 0.000000155 37 1 -0.000000953 0.000000281 -0.000000329 38 1 -0.000000830 0.000000251 -0.000000269 39 1 -0.000000705 0.000000244 -0.000000213 40 1 0.000000361 -0.000000101 0.000000140 41 1 0.000000219 -0.000000125 0.000000091 42 1 0.000000307 -0.000000726 0.000000232 43 1 -0.000000169 -0.000000822 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001158 RMS 0.000000374 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 0.000000049 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 90 91 124 DE= -8.19D-12 DEPred=-5.56D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00051 0.00274 0.00336 0.00576 0.00864 Eigenvalues --- 0.01281 0.01534 0.01619 0.01668 0.01829 Eigenvalues --- 0.01904 0.01961 0.02039 0.02079 0.02110 Eigenvalues --- 0.02123 0.02170 0.02182 0.02198 0.02209 Eigenvalues --- 0.02225 0.02234 0.02273 0.02302 0.02406 Eigenvalues --- 0.02472 0.02552 0.02583 0.02628 0.02832 Eigenvalues --- 0.02927 0.03852 0.04411 0.05273 0.05714 Eigenvalues --- 0.05863 0.05935 0.06587 0.06716 0.07575 Eigenvalues --- 0.08189 0.08460 0.09288 0.10450 0.12284 Eigenvalues --- 0.13166 0.14420 0.15718 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16377 0.17864 0.19456 0.20512 0.21128 Eigenvalues --- 0.22025 0.22585 0.22703 0.23001 0.23947 Eigenvalues --- 0.24005 0.24199 0.24420 0.24516 0.24986 Eigenvalues --- 0.25107 0.25849 0.26318 0.27090 0.28367 Eigenvalues --- 0.29508 0.30412 0.30812 0.31946 0.32802 Eigenvalues --- 0.33201 0.34377 0.34734 0.34956 0.35136 Eigenvalues --- 0.35280 0.35373 0.35375 0.35449 0.35466 Eigenvalues --- 0.35482 0.35645 0.35698 0.35777 0.35887 Eigenvalues --- 0.35998 0.36240 0.37405 0.41033 0.42551 Eigenvalues --- 0.42734 0.43072 0.45583 0.46118 0.46847 Eigenvalues --- 0.46935 0.48205 0.49047 0.49167 0.49766 Eigenvalues --- 0.51381 0.51728 0.52385 0.53144 0.54190 Eigenvalues --- 0.54694 0.56633 0.57497 0.59538 0.60971 Eigenvalues --- 0.64881 0.69633 1.32537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.27047810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11014 0.88986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 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=-1.152164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674437 5.298327 7.287588 2 9 0 -1.138055 7.910574 3.752485 3 9 0 3.818688 9.714061 3.890301 4 8 0 3.131797 5.688419 4.876426 5 1 0 3.392940 5.428574 3.966931 6 7 0 5.361988 7.361409 0.982697 7 7 0 4.546653 5.968696 2.548570 8 7 0 5.013004 7.103287 3.124362 9 7 0 2.002970 7.549958 8.467925 10 7 0 -0.396954 9.351710 15.462529 11 6 0 4.776045 6.175418 1.265680 12 6 0 5.488600 7.918878 2.171538 13 6 0 4.923098 7.276434 4.564225 14 6 0 3.513669 7.003139 5.051568 15 6 0 2.371912 8.053203 4.904685 16 6 0 1.031613 7.535110 4.535064 17 6 0 0.075977 8.370230 4.094190 18 6 0 0.272277 9.802956 4.216037 19 6 0 1.549427 10.217245 4.189915 20 6 0 2.586971 9.407344 4.364593 21 6 0 3.010218 7.632040 6.282844 22 6 0 2.259051 6.940577 7.350213 23 6 0 1.041835 5.497509 8.870147 24 6 0 1.310595 6.747813 9.347475 25 6 0 0.937086 7.290388 10.666671 26 6 0 0.276687 6.508475 11.620243 27 6 0 -0.068667 7.033718 12.852547 28 6 0 0.244919 8.362052 13.155123 29 6 0 0.905586 9.152198 12.211249 30 6 0 1.246241 8.617245 10.980724 31 6 0 -0.110377 8.910297 14.432072 32 1 0 4.511030 5.444713 0.515179 33 1 0 5.902938 8.892673 2.386234 34 1 0 0.828077 6.477925 4.636210 35 1 0 -0.575459 10.420212 4.506591 36 1 0 3.610387 8.438045 6.691617 37 1 0 0.516763 4.688286 9.354606 38 1 0 0.028852 5.475518 11.404412 39 1 0 -0.579989 6.420444 13.585437 40 1 0 1.148419 10.182062 12.446478 41 1 0 1.757951 9.222394 10.243126 42 1 0 5.251697 8.282833 4.804680 43 1 0 5.584103 6.553609 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201196 0.000000 5 H 3.741254 5.170708 4.307265 0.981273 0.000000 6 N 7.589861 7.086880 4.046098 4.788922 4.064315 7 N 5.581873 6.126680 4.044494 2.738482 1.906445 8 N 5.633504 6.235525 2.971396 2.934368 2.477740 9 N 2.563391 5.677276 5.379109 4.199814 5.166356 10 N 9.356828 11.821642 12.321501 11.744673 12.724113 11 C 6.830273 6.646167 4.508565 3.997274 3.125301 12 C 6.898486 6.812637 2.994233 4.224439 3.717102 13 C 4.677971 6.148059 2.759695 2.414129 2.472394 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968259 16 C 3.604554 2.336849 3.596016 2.817369 3.214986 17 C 4.710568 1.342356 3.981876 4.140294 4.435288 18 C 5.629579 2.405208 3.562448 5.053947 5.379201 19 C 5.814375 3.568562 2.343610 4.846179 5.136110 20 C 5.124514 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042308 4.700603 2.906752 3.875366 23 C 1.715912 6.063437 7.091480 4.511563 5.438196 24 C 2.544903 6.217059 6.698500 4.942608 5.918345 25 C 3.991265 7.245468 7.752226 6.396092 7.374557 26 C 4.710633 8.115972 9.086999 7.369072 8.333691 27 C 6.084305 9.204542 10.130036 8.698926 9.670232 28 C 6.771847 9.514518 10.021810 9.166199 10.145847 29 C 6.299675 8.790267 8.834027 8.411505 9.381956 30 C 4.983756 7.644062 7.621980 7.028214 7.998077 31 C 8.202167 10.775395 11.278853 10.592571 11.572157 32 H 7.343923 6.962240 5.486175 4.580627 3.628357 33 H 7.404243 7.239250 2.698331 4.914012 4.560556 34 H 3.022843 2.588267 4.469084 2.447069 2.850894 35 H 6.247374 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671231 8.125254 5.281360 6.152029 38 H 4.437069 8.114379 9.422842 7.231057 8.163052 39 H 6.782661 9.960867 11.144143 9.495267 10.453881 40 H 7.123322 9.272170 8.975385 9.023985 9.976786 41 H 4.913297 7.227457 6.696772 6.570989 7.513780 42 H 5.279101 6.486496 2.222165 3.351135 3.507648 43 H 4.676416 6.979386 3.801264 2.606228 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633964 6.149267 0.000000 10 N 15.709622 14.235672 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606272 13 C 3.609320 2.432028 1.453021 4.882707 12.303769 14 C 4.483342 2.898643 2.443800 3.775277 11.366479 15 C 4.980073 3.824389 3.323741 3.617465 10.991851 16 C 5.603715 4.330741 4.245942 4.051068 11.169168 17 C 6.216190 5.305021 5.188443 4.849300 11.420424 18 C 6.505443 5.979321 5.563673 5.113693 11.275419 19 C 5.742618 5.452297 4.777918 5.061767 11.472112 20 C 4.829471 4.354606 3.568261 4.541836 11.492218 21 C 5.804793 4.367167 3.777134 2.407460 9.941463 22 C 7.095815 5.406797 5.046638 1.298538 8.870038 23 C 9.184210 7.243487 7.166781 2.301763 7.770744 24 C 9.314494 7.569954 7.249919 1.377109 6.862206 25 C 10.647260 8.982171 8.575228 2.457228 5.387853 26 C 11.821386 10.040878 9.745076 3.741905 4.827104 27 C 13.057287 11.340520 10.975692 4.876792 3.506118 28 C 13.242116 11.693248 11.177446 5.071496 2.591436 29 C 12.212569 10.805528 10.180395 4.217097 3.508166 30 C 10.884716 9.434445 8.843246 2.833002 4.829710 31 C 14.602449 13.098037 12.545064 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348441 14.522011 34 H 5.889402 4.294807 4.493371 4.148695 11.268030 35 H 7.551648 7.062994 6.644055 5.529812 11.009365 36 H 6.067868 4.913158 4.058845 2.554947 9.686199 37 H 10.035470 8.012589 8.053841 3.344276 7.738806 38 H 11.857953 9.953878 9.800542 4.101633 5.628009 39 H 13.965012 12.177806 11.882000 5.842637 3.485584 40 H 12.535092 11.281358 10.550627 4.846351 3.489157 41 H 10.109792 8.807361 8.109426 2.451207 5.648230 42 H 3.933032 3.307923 2.066827 4.950828 12.109479 43 H 4.152505 2.770314 2.082224 5.049824 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610195 1.516141 0.000000 15 C 4.748504 4.147515 2.688463 1.558146 0.000000 16 C 5.153484 5.059473 3.900182 2.590438 1.483725 17 C 5.908325 5.761666 4.991182 3.821418 2.455346 18 C 6.492115 5.910986 5.304213 4.363910 2.818570 19 C 5.941260 4.987326 4.491116 3.864087 2.422902 20 C 4.984040 3.929946 3.168299 2.666628 1.473652 21 C 5.514691 4.809105 2.595999 1.471400 1.576114 22 C 6.628896 6.181079 3.869325 2.619494 2.689105 23 C 8.498929 8.396911 6.063806 4.791496 4.901588 24 C 8.812059 8.385774 6.017399 4.834619 4.750665 25 C 10.215644 9.658083 7.288918 6.184712 5.986743 26 C 11.294783 10.882615 8.483294 7.339635 7.202421 27 C 12.588224 12.072725 9.678477 8.584250 8.376413 28 C 12.910125 12.179152 9.842126 8.843019 8.525797 29 C 11.985289 11.104995 8.839450 7.917171 7.532847 30 C 10.620927 9.802402 7.515883 6.549920 6.205121 31 C 14.307709 13.514887 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047585 4.417629 34 H 5.199849 5.465477 4.172769 2.767811 2.221938 35 H 7.560448 6.962899 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756509 2.181300 2.207951 37 H 9.261952 9.314095 7.004430 5.732026 5.879289 38 H 11.216932 11.001128 8.601458 7.405146 7.374336 39 H 13.435905 13.013461 10.601837 9.482852 9.313167 40 H 12.418660 11.381282 9.209820 8.389557 7.931432 41 H 9.949245 8.987070 6.786370 5.912691 5.499355 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187090 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128121 4.172698 4.686528 4.607342 3.886696 23 C 4.790080 5.656428 6.386692 6.666193 6.162328 24 C 4.884360 5.635027 6.061655 6.220484 5.790627 25 C 6.137217 6.716031 6.954542 7.133710 6.849804 26 C 7.198865 7.755507 8.104067 8.401465 8.147719 27 C 8.404912 8.860926 9.076025 9.369860 9.204993 28 C 8.695295 9.062512 9.054514 9.247618 9.157034 29 C 7.845679 8.196730 8.046614 8.117306 8.028834 30 C 6.539389 6.989627 6.936534 6.983337 6.796690 31 C 10.057139 10.353657 10.262097 10.457765 10.434409 32 H 5.712755 6.406065 7.117419 6.712066 5.849994 33 H 5.494565 6.094549 5.990086 4.894978 3.895436 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621163 6.436069 7.254276 7.636086 7.173249 38 H 7.241228 7.862628 8.393968 8.766132 8.459449 39 H 9.260075 9.711628 9.997670 10.354996 10.196822 40 H 8.343289 8.613570 8.285621 8.266371 8.245392 41 H 5.996371 6.431534 6.234587 6.137961 5.939581 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350286 9.046745 9.484214 10.919358 33 H 5.014039 6.459851 8.786272 8.610976 9.787371 34 H 2.967343 3.102829 4.351222 4.743594 6.085921 35 H 4.877095 5.313050 6.774162 6.362222 7.073201 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151786 6.481435 6.206896 7.346003 43 H 3.050945 4.061720 6.028475 6.063868 7.327122 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655722 12.788383 11.412775 33 H 11.072760 12.192599 12.176358 11.025960 9.778851 34 H 7.005832 8.283794 8.744249 8.033615 6.708532 35 H 8.162836 9.021095 8.927830 7.947522 6.963021 36 H 6.255250 7.311952 7.287596 6.188078 4.900789 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622701 9.728039 9.736735 8.631440 7.368787 43 H 8.446376 9.647124 9.872863 8.940212 7.632258 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136865 5.622684 6.053727 0.000000 35 H 10.050439 8.158391 6.985622 4.186687 0.000000 36 H 8.601265 6.922397 4.898856 3.975930 5.121000 37 H 6.633200 9.729431 9.759403 5.055985 7.586249 38 H 4.580809 11.775663 11.292003 6.888550 8.508532 39 H 2.671459 14.060660 13.174308 9.059504 9.920867 40 H 2.672927 13.270476 11.201628 8.650060 8.128362 41 H 4.597317 10.792741 8.889340 6.311441 6.307725 42 H 11.037764 5.196472 2.577770 4.780638 6.213936 43 H 11.225324 4.789992 3.559146 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619244 2.249332 0.000000 39 H 8.315932 4.701400 2.453659 0.000000 40 H 6.497793 6.335633 4.948827 4.293529 0.000000 41 H 4.081659 4.784157 4.286893 4.948529 2.479366 42 H 2.505698 7.486134 8.872180 10.704146 8.879248 43 H 3.184679 6.905695 8.509056 10.529514 9.356904 41 42 43 41 H 0.000000 42 H 6.531901 0.000000 43 H 6.980857 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431129284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2412 1996. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2826 128. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000663 0.000000123 -0.000000211 2 9 0.000000271 0.000001163 -0.000000172 3 9 0.000000884 -0.000000199 0.000000220 4 8 -0.000000408 -0.000000089 -0.000000083 5 1 -0.000000433 -0.000000122 -0.000000102 6 7 0.000000317 -0.000000447 0.000000221 7 7 -0.000000253 -0.000000369 0.000000001 8 7 0.000000121 -0.000000476 0.000000123 9 7 -0.000000096 -0.000000092 -0.000000032 10 7 -0.000000005 0.000000054 -0.000000033 11 6 -0.000000052 -0.000000285 0.000000057 12 6 0.000000368 -0.000000568 0.000000157 13 6 0.000000009 -0.000000605 0.000000174 14 6 -0.000000061 -0.000000252 0.000000019 15 6 0.000000248 0.000000039 0.000000088 16 6 0.000000081 0.000000512 -0.000000085 17 6 0.000000455 0.000000816 -0.000000055 18 6 0.000000771 0.000000736 0.000000068 19 6 0.000000827 0.000000413 0.000000152 20 6 0.000000577 0.000000028 0.000000214 21 6 0.000000040 -0.000000206 0.000000019 22 6 -0.000000194 -0.000000045 -0.000000028 23 6 -0.000000708 0.000000155 -0.000000221 24 6 -0.000000377 0.000000075 -0.000000115 25 6 -0.000000301 0.000000059 -0.000000096 26 6 -0.000000600 0.000000170 -0.000000216 27 6 -0.000000519 0.000000159 -0.000000170 28 6 -0.000000151 0.000000058 -0.000000063 29 6 0.000000137 -0.000000040 0.000000037 30 6 0.000000067 -0.000000070 0.000000024 31 6 -0.000000094 0.000000082 0.000000012 32 1 -0.000000223 -0.000000169 -0.000000017 33 1 0.000000653 -0.000000713 0.000000334 34 1 -0.000000167 0.000000567 -0.000000164 35 1 0.000000965 0.000000937 0.000000043 36 1 0.000000251 -0.000000377 0.000000149 37 1 -0.000000963 0.000000268 -0.000000314 38 1 -0.000000863 0.000000251 -0.000000292 39 1 -0.000000723 0.000000255 -0.000000248 40 1 0.000000397 -0.000000137 0.000000138 41 1 0.000000252 -0.000000141 0.000000096 42 1 0.000000322 -0.000000694 0.000000236 43 1 -0.000000160 -0.000000827 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000377 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 0.000000018 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 90 91 125 DE= -1.05D-11 DEPred=-1.15D-11 R= 9.08D-01 Trust test= 9.08D-01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00058 0.00264 0.00331 0.00568 0.00864 Eigenvalues --- 0.01281 0.01534 0.01621 0.01667 0.01830 Eigenvalues --- 0.01904 0.01969 0.02041 0.02079 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02470 0.02552 0.02583 0.02630 0.02845 Eigenvalues --- 0.02935 0.03848 0.04413 0.05272 0.05715 Eigenvalues --- 0.05866 0.05931 0.06584 0.06714 0.07577 Eigenvalues --- 0.08189 0.08459 0.09288 0.10450 0.12290 Eigenvalues --- 0.13167 0.14430 0.15739 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16389 0.17869 0.19458 0.20598 0.21127 Eigenvalues --- 0.22029 0.22586 0.22695 0.23008 0.23950 Eigenvalues --- 0.24021 0.24200 0.24432 0.24518 0.24987 Eigenvalues --- 0.25108 0.25851 0.26358 0.27089 0.28368 Eigenvalues --- 0.29503 0.30484 0.30814 0.31964 0.32811 Eigenvalues --- 0.33211 0.34378 0.34756 0.34961 0.35143 Eigenvalues --- 0.35295 0.35372 0.35385 0.35451 0.35468 Eigenvalues --- 0.35483 0.35648 0.35703 0.35774 0.35888 Eigenvalues --- 0.36000 0.36240 0.37471 0.41042 0.42551 Eigenvalues --- 0.42736 0.43232 0.45583 0.46121 0.46891 Eigenvalues --- 0.46947 0.48193 0.49039 0.49159 0.49811 Eigenvalues --- 0.51384 0.51731 0.52383 0.53207 0.54316 Eigenvalues --- 0.54703 0.56683 0.57506 0.59543 0.61077 Eigenvalues --- 0.64884 0.69718 1.32584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.72769498D-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: 0.92475 0.07525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 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2.12208 A59 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 -0.00000 0.00000 0.00000 2.07344 A61 2.10931 -0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 0.00000 -0.00000 0.00000 0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 -0.00000 0.00000 0.00000 2.10052 A66 2.09107 0.00000 -0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 0.00000 -0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 0.00000 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-0.00000 -0.00000 0.00178 D92 -3.13700 0.00000 -0.00000 0.00000 0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.326027D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674431 5.298329 7.287586 2 9 0 -1.138057 7.910571 3.752480 3 9 0 3.818685 9.714060 3.890299 4 8 0 3.131796 5.688420 4.876426 5 1 0 3.392938 5.428574 3.966931 6 7 0 5.361997 7.361408 0.982700 7 7 0 4.546652 5.968698 2.548571 8 7 0 5.013005 7.103288 3.124364 9 7 0 2.002968 7.549959 8.467924 10 7 0 -0.396945 9.351707 15.462533 11 6 0 4.776049 6.175419 1.265682 12 6 0 5.488608 7.918877 2.171541 13 6 0 4.923096 7.276436 4.564227 14 6 0 3.513666 7.003140 5.051568 15 6 0 2.371909 8.053203 4.904683 16 6 0 1.031611 7.535109 4.535061 17 6 0 0.075975 8.370228 4.094186 18 6 0 0.272274 9.802954 4.216032 19 6 0 1.549424 10.217244 4.189911 20 6 0 2.586968 9.407344 4.364590 21 6 0 3.010214 7.632041 6.282843 22 6 0 2.259047 6.940578 7.350212 23 6 0 1.041831 5.497510 8.870146 24 6 0 1.310593 6.747814 9.347475 25 6 0 0.937086 7.290388 10.666671 26 6 0 0.276687 6.508475 11.620244 27 6 0 -0.068665 7.033717 12.852549 28 6 0 0.244923 8.362051 13.155125 29 6 0 0.905589 9.152197 12.211251 30 6 0 1.246242 8.617245 10.980724 31 6 0 -0.110371 8.910295 14.432075 32 1 0 4.511034 5.444715 0.515180 33 1 0 5.902948 8.892670 2.386239 34 1 0 0.828075 6.477923 4.636207 35 1 0 -0.575463 10.420210 4.506586 36 1 0 3.610382 8.438047 6.691616 37 1 0 0.516759 4.688288 9.354605 38 1 0 0.028851 5.475519 11.404412 39 1 0 -0.579986 6.420443 13.585439 40 1 0 1.148423 10.182061 12.446480 41 1 0 1.757951 9.222395 10.243126 42 1 0 5.251695 8.282834 4.804682 43 1 0 5.584101 6.553611 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942960 4.201196 0.000000 5 H 3.741254 5.170707 4.307264 0.981273 0.000000 6 N 7.589863 7.086886 4.046099 4.788923 4.064317 7 N 5.581874 6.126678 4.044491 2.738482 1.906445 8 N 5.633504 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677278 5.379110 4.199814 5.166356 10 N 9.356828 11.821652 12.321503 11.744673 12.724113 11 C 6.830274 6.646169 4.508563 3.997275 3.125302 12 C 6.898488 6.812644 2.994236 4.224441 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424992 2.484034 2.968258 16 C 3.604553 2.336849 3.596016 2.817369 3.214985 17 C 4.710566 1.342356 3.981876 4.140294 4.435287 18 C 5.629577 2.405208 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343610 4.846178 5.136109 20 C 5.124513 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438197 24 C 2.544903 6.217062 6.698501 4.942608 5.918345 25 C 3.991265 7.245473 7.752227 6.396092 7.374556 26 C 4.710633 8.115977 9.087001 7.369072 8.333691 27 C 6.084305 9.204549 10.130038 8.698926 9.670232 28 C 6.771847 9.514526 10.021812 9.166199 10.145847 29 C 6.299675 8.790275 8.834029 8.411505 9.381956 30 C 4.983756 7.644068 7.621982 7.028214 7.998077 31 C 8.202167 10.775404 11.278855 10.592571 11.572156 32 H 7.343924 6.962240 5.486172 4.580628 3.628358 33 H 7.404245 7.239260 2.698338 4.914014 4.560558 34 H 3.022842 2.588267 4.469084 2.447070 2.850893 35 H 6.247372 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671232 8.125254 5.281361 6.152030 38 H 4.437069 8.114383 9.422843 7.231057 8.163052 39 H 6.782661 9.960873 11.144145 9.495266 10.453881 40 H 7.123322 9.272179 8.975387 9.023985 9.976786 41 H 4.913297 7.227463 6.696774 6.570989 7.513780 42 H 5.279101 6.486496 2.222166 3.351135 3.507649 43 H 4.676417 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709623 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882706 12.303766 14 C 4.483343 2.898641 2.443800 3.775277 11.366479 15 C 4.980076 3.824386 3.323742 3.617466 10.991854 16 C 5.603720 4.330739 4.245943 4.051070 11.169174 17 C 6.216196 5.305019 5.188444 4.849302 11.420432 18 C 6.505449 5.979319 5.563674 5.113695 11.275427 19 C 5.742623 5.452294 4.777918 5.061769 11.472118 20 C 4.829474 4.354604 3.568261 4.541838 11.492222 21 C 5.804794 4.367166 3.777134 2.407460 9.941463 22 C 7.095816 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243487 7.166782 2.301763 7.770744 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040877 9.745075 3.741905 4.827104 27 C 13.057288 11.340519 10.975691 4.876792 3.506118 28 C 13.242117 11.693246 11.177444 5.071496 2.591436 29 C 12.212570 10.805526 10.180394 4.217097 3.508166 30 C 10.884717 9.434444 8.843244 2.833002 4.829710 31 C 14.602450 13.098035 12.545062 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889407 4.294805 4.493372 4.148697 11.268035 35 H 7.551654 7.062991 6.644056 5.529815 11.009375 36 H 6.067868 4.913157 4.058844 2.554947 9.686198 37 H 10.035472 8.012589 8.053841 3.344276 7.738806 38 H 11.857955 9.953877 9.800541 4.101633 5.628009 39 H 13.965013 12.177805 11.881999 5.842637 3.485584 40 H 12.535093 11.281357 10.550625 4.846351 3.489158 41 H 10.109793 8.807359 8.109424 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950826 12.109476 43 H 4.152504 2.770316 2.082224 5.049821 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147519 2.688463 1.558145 0.000000 16 C 5.153485 5.059478 3.900182 2.590438 1.483726 17 C 5.908326 5.761673 4.991183 3.821418 2.455346 18 C 6.492116 5.910992 5.304214 4.363910 2.818570 19 C 5.941260 4.987331 4.491116 3.864086 2.422902 20 C 4.984039 3.929950 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576114 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288916 6.184712 5.986745 26 C 11.294783 10.882616 8.483292 7.339634 7.202423 27 C 12.588225 12.072726 9.678474 8.584249 8.376415 28 C 12.910125 12.179152 9.842124 8.843018 8.525799 29 C 11.985289 11.104995 8.839447 7.917170 7.532850 30 C 10.620928 9.802402 7.515881 6.549920 6.205123 31 C 14.307710 13.514887 11.197308 10.235468 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199851 5.465482 4.172769 2.767811 2.221938 35 H 7.560449 6.962906 6.334098 5.356711 3.801080 36 H 5.993248 4.922229 2.756509 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732026 5.879289 38 H 11.216933 11.001129 8.601457 7.405146 7.374337 39 H 13.435905 13.013462 10.601834 9.482852 9.313168 40 H 12.418660 11.381282 9.209817 8.389556 7.931435 41 H 9.949245 8.987071 6.786368 5.912690 5.499357 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128122 4.172698 4.686529 4.607342 3.886696 23 C 4.790081 5.656428 6.386692 6.666193 6.162328 24 C 4.884362 5.635029 6.061657 6.220486 5.790628 25 C 6.137220 6.716035 6.954546 7.133713 6.849806 26 C 7.198868 7.755511 8.104071 8.401468 8.147721 27 C 8.404916 8.860931 9.076031 9.369863 9.204995 28 C 8.695299 9.062518 9.054520 9.247623 9.157037 29 C 7.845684 8.196736 8.046620 8.117311 8.028837 30 C 6.539393 6.989632 6.936539 6.983341 6.796693 31 C 10.057144 10.353664 10.262105 10.457770 10.434412 32 H 5.712755 6.406065 7.117419 6.712065 5.849993 33 H 5.494573 6.094558 5.990096 4.894987 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621163 6.436069 7.254276 7.636086 7.173250 38 H 7.241230 7.862631 8.393971 8.766134 8.459450 39 H 9.260079 9.711633 9.997675 10.355000 10.196824 40 H 8.343294 8.613577 8.285628 8.266376 8.245396 41 H 5.996375 6.431539 6.234593 6.137965 5.939584 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484214 10.919358 33 H 5.014042 6.459854 8.786275 8.610978 9.787372 34 H 2.967344 3.102830 4.351223 4.743596 6.085924 35 H 4.877095 5.313050 6.774162 6.362225 7.073206 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206895 7.346000 43 H 3.050945 4.061718 6.028474 6.063866 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192601 12.176359 11.025961 9.778852 34 H 7.005835 8.283798 8.744253 8.033619 6.708536 35 H 8.162840 9.021102 8.927838 7.947530 6.963028 36 H 6.255249 7.311951 7.287595 6.188077 4.900788 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622699 9.728036 9.736732 8.631437 7.368784 43 H 8.446373 9.647120 9.872858 8.940207 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136870 5.622684 6.053734 0.000000 35 H 10.050447 8.158390 6.985632 4.186687 0.000000 36 H 8.601264 6.922396 4.898858 3.975930 5.120999 37 H 6.633200 9.729432 9.759405 5.055986 7.586249 38 H 4.580809 11.775664 11.292005 6.888553 8.508535 39 H 2.671459 14.060661 13.174309 9.059508 9.920873 40 H 2.672927 13.270476 11.201629 8.650065 8.128371 41 H 4.597318 10.792741 8.889342 6.311444 6.307732 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225319 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619243 2.249332 0.000000 39 H 8.315931 4.701400 2.453659 0.000000 40 H 6.497792 6.335633 4.948827 4.293529 0.000000 41 H 4.081657 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872178 10.704144 8.879245 43 H 3.184678 6.905694 8.509053 10.529510 9.356899 41 42 43 41 H 0.000000 42 H 6.531898 0.000000 43 H 6.980853 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429446424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3077 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3271 3178. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000637 0.000000119 -0.000000221 2 9 0.000000257 0.000001159 -0.000000166 3 9 0.000000961 -0.000000175 0.000000189 4 8 -0.000000422 -0.000000092 -0.000000075 5 1 -0.000000419 -0.000000106 -0.000000093 6 7 0.000000199 -0.000000415 0.000000266 7 7 -0.000000176 -0.000000521 -0.000000023 8 7 0.000000145 -0.000000450 0.000000180 9 7 -0.000000121 -0.000000100 -0.000000074 10 7 -0.000000033 0.000000062 -0.000000050 11 6 -0.000000026 -0.000000221 0.000000026 12 6 0.000000379 -0.000000556 0.000000030 13 6 0.000000014 -0.000000614 0.000000221 14 6 -0.000000057 -0.000000250 0.000000018 15 6 0.000000231 -0.000000008 0.000000089 16 6 0.000000089 0.000000520 -0.000000109 17 6 0.000000497 0.000000872 -0.000000050 18 6 0.000000768 0.000000687 0.000000089 19 6 0.000000795 0.000000457 0.000000133 20 6 0.000000496 0.000000004 0.000000266 21 6 0.000000021 -0.000000219 0.000000025 22 6 -0.000000189 -0.000000033 -0.000000001 23 6 -0.000000713 0.000000146 -0.000000229 24 6 -0.000000353 0.000000100 -0.000000106 25 6 -0.000000298 0.000000065 -0.000000090 26 6 -0.000000571 0.000000162 -0.000000209 27 6 -0.000000528 0.000000135 -0.000000174 28 6 -0.000000155 0.000000053 -0.000000088 29 6 0.000000137 -0.000000022 0.000000010 30 6 0.000000052 -0.000000070 0.000000016 31 6 -0.000000084 0.000000095 0.000000063 32 1 -0.000000224 -0.000000163 -0.000000001 33 1 0.000000622 -0.000000708 0.000000340 34 1 -0.000000168 0.000000576 -0.000000159 35 1 0.000000985 0.000000926 0.000000043 36 1 0.000000259 -0.000000385 0.000000145 37 1 -0.000000965 0.000000261 -0.000000312 38 1 -0.000000854 0.000000248 -0.000000284 39 1 -0.000000726 0.000000256 -0.000000240 40 1 0.000000386 -0.000000131 0.000000141 41 1 0.000000255 -0.000000143 0.000000102 42 1 0.000000328 -0.000000685 0.000000236 43 1 -0.000000159 -0.000000835 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000038 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 90 91 126 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00057 0.00269 0.00332 0.00574 0.00863 Eigenvalues --- 0.01281 0.01535 0.01621 0.01667 0.01830 Eigenvalues --- 0.01904 0.01971 0.02041 0.02079 0.02111 Eigenvalues --- 0.02124 0.02170 0.02181 0.02199 0.02207 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02470 0.02552 0.02582 0.02630 0.02853 Eigenvalues --- 0.02932 0.03849 0.04414 0.05271 0.05717 Eigenvalues --- 0.05864 0.05934 0.06585 0.06716 0.07577 Eigenvalues --- 0.08189 0.08460 0.09288 0.10450 0.12287 Eigenvalues --- 0.13167 0.14431 0.15736 0.15797 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16387 0.17863 0.19458 0.20588 0.21126 Eigenvalues --- 0.22029 0.22586 0.22698 0.23007 0.23949 Eigenvalues --- 0.24018 0.24199 0.24427 0.24518 0.24986 Eigenvalues --- 0.25108 0.25850 0.26350 0.27089 0.28367 Eigenvalues --- 0.29503 0.30457 0.30812 0.31959 0.32800 Eigenvalues --- 0.33209 0.34377 0.34748 0.34954 0.35141 Eigenvalues --- 0.35288 0.35373 0.35381 0.35450 0.35468 Eigenvalues --- 0.35482 0.35648 0.35704 0.35776 0.35888 Eigenvalues --- 0.36000 0.36240 0.37463 0.41042 0.42549 Eigenvalues --- 0.42735 0.43171 0.45578 0.46119 0.46888 Eigenvalues --- 0.46934 0.48179 0.49033 0.49144 0.49780 Eigenvalues --- 0.51380 0.51730 0.52383 0.53194 0.54281 Eigenvalues --- 0.54706 0.56697 0.57506 0.59539 0.61071 Eigenvalues --- 0.64877 0.69694 1.32581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.34029953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.67854077D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 -0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A30 2.10239 -0.00000 0.00000 -0.00000 -0.00000 2.10239 A31 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A34 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 -0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A41 2.05887 0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A43 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A44 2.18784 0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 -0.00000 -0.00000 2.15437 A47 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A48 1.93570 0.00000 0.00000 0.00000 0.00000 1.93571 A49 1.98956 0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 A51 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93504 A53 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A54 2.24654 0.00000 0.00000 -0.00000 -0.00000 2.24654 A55 1.99235 -0.00000 0.00000 0.00000 0.00000 1.99235 A56 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A57 2.21432 0.00000 0.00000 -0.00000 -0.00000 2.21432 A58 2.12208 0.00000 0.00000 -0.00000 -0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 -0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 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D23 2.23417 -0.00000 0.00000 -0.00002 -0.00002 2.23415 D24 0.08250 -0.00000 0.00000 -0.00002 -0.00002 0.08248 D25 -1.98994 -0.00000 0.00000 -0.00002 -0.00002 -1.98996 D26 -0.00917 -0.00000 0.00000 0.00000 0.00000 -0.00917 D27 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D28 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D29 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D30 1.14014 0.00000 0.00000 -0.00000 -0.00000 1.14014 D31 -1.37352 0.00000 0.00000 0.00000 0.00000 -1.37352 D32 -2.68108 0.00000 0.00000 0.00000 0.00000 -2.68108 D33 -3.03255 -0.00000 0.00000 -0.00000 -0.00000 -3.03255 D34 0.73698 -0.00000 0.00000 0.00000 0.00000 0.73698 D35 -0.57059 0.00000 0.00000 0.00000 0.00000 -0.57059 D36 -0.93417 -0.00000 0.00000 0.00000 0.00000 -0.93417 D37 2.83536 -0.00000 0.00000 0.00000 0.00000 2.83536 D38 1.52780 0.00000 0.00000 0.00000 0.00000 1.52780 D39 -0.04783 -0.00000 0.00000 -0.00000 -0.00000 -0.04783 D40 -2.56730 -0.00000 0.00000 -0.00000 -0.00000 -2.56730 D41 2.45172 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-0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20000 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12201 0.00000 0.00000 0.00002 0.00002 -0.12200 D76 2.99480 0.00000 0.00000 0.00002 0.00002 2.99482 D77 1.21134 0.00000 0.00000 0.00002 0.00002 1.21135 D78 -1.95503 0.00000 0.00000 0.00002 0.00002 -1.95502 D79 -2.71493 0.00000 0.00000 0.00001 0.00001 -2.71492 D80 0.40189 0.00000 0.00000 0.00001 0.00001 0.40190 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D83 -3.13828 0.00000 0.00000 0.00001 0.00001 -3.13827 D84 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D85 -3.10036 -0.00000 0.00000 0.00004 0.00004 -3.10033 D86 0.04136 0.00000 0.00000 0.00004 0.00004 0.04140 D87 0.04315 0.00000 0.00000 0.00004 0.00004 0.04320 D88 -3.09831 0.00000 0.00000 0.00004 0.00004 -3.09827 D89 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D90 0.00472 0.00000 0.00000 0.00001 0.00001 0.00473 D91 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 -0.00000 0.00000 0.00001 0.00001 -3.13699 D93 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.871208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674450 5.298317 7.287592 2 9 0 -1.138048 7.910608 3.752509 3 9 0 3.818711 9.714058 3.890319 4 8 0 3.131791 5.688415 4.876419 5 1 0 3.392930 5.428571 3.966922 6 7 0 5.361960 7.361412 0.982686 7 7 0 4.546642 5.968688 2.548559 8 7 0 5.012998 7.103277 3.124353 9 7 0 2.002982 7.549950 8.467927 10 7 0 -0.396999 9.351725 15.462506 11 6 0 4.776021 6.175419 1.265668 12 6 0 5.488584 7.918874 2.171529 13 6 0 4.923103 7.276417 4.564218 14 6 0 3.513674 7.003130 5.051567 15 6 0 2.371925 8.053205 4.904695 16 6 0 1.031620 7.535124 4.535077 17 6 0 0.075989 8.370253 4.094210 18 6 0 0.272301 9.802977 4.216063 19 6 0 1.549454 10.217257 4.189939 20 6 0 2.586992 9.407348 4.364610 21 6 0 3.010235 7.632029 6.282848 22 6 0 2.259065 6.940567 7.350217 23 6 0 1.041845 5.497501 8.870150 24 6 0 1.310605 6.747806 9.347477 25 6 0 0.937089 7.290384 10.666669 26 6 0 0.276728 6.508459 11.620258 27 6 0 -0.068638 7.033706 12.852557 28 6 0 0.244899 8.362058 13.155111 29 6 0 0.905530 9.152215 12.211222 30 6 0 1.246197 8.617257 10.980701 31 6 0 -0.110411 8.910307 14.432054 32 1 0 4.510999 5.444718 0.515166 33 1 0 5.902923 8.892668 2.386227 34 1 0 0.828076 6.477940 4.636221 35 1 0 -0.575430 10.420238 4.506622 36 1 0 3.610412 8.438027 6.691622 37 1 0 0.516769 4.688280 9.354608 38 1 0 0.028935 5.475489 11.404444 39 1 0 -0.579930 6.420423 13.585460 40 1 0 1.148324 10.182092 12.446434 41 1 0 1.757879 9.222415 10.243091 42 1 0 5.251712 8.282811 4.804676 43 1 0 5.584106 6.553583 5.049796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218335 0.000000 3 F 5.969764 5.276446 0.000000 4 O 2.844253 4.942958 4.201197 0.000000 5 H 3.741254 5.170709 4.307268 0.981273 0.000000 6 N 7.589857 7.086864 4.046096 4.788918 4.064311 7 N 5.581874 6.126683 4.044503 2.738483 1.906446 8 N 5.633502 6.235522 2.971398 2.934367 2.477738 9 N 2.563391 5.677262 5.379101 4.199816 5.166357 10 N 9.356828 11.821590 12.321485 11.744676 12.724116 11 C 6.830272 6.646162 4.508570 3.997272 3.125299 12 C 6.898481 6.812622 2.994228 4.224436 3.717098 13 C 4.677968 6.148058 2.759695 2.414129 2.472393 14 C 3.359902 4.914222 2.964907 1.380213 1.915795 15 C 3.708649 3.696995 2.424991 2.484034 2.968261 16 C 3.604563 2.336849 3.596017 2.817368 3.214988 17 C 4.710579 1.342356 3.981877 4.140293 4.435289 18 C 5.629589 2.405208 3.562448 5.053946 5.379203 19 C 5.814383 3.568563 2.343610 4.846180 5.136113 20 C 5.124518 4.060889 1.355048 3.793312 4.079014 21 C 2.870547 4.867080 3.273022 2.402177 3.219502 22 C 1.744328 5.042307 4.700600 2.906753 3.875366 23 C 1.715912 6.063437 7.091477 4.511564 5.438198 24 C 2.544903 6.217047 6.698494 4.942610 5.918347 25 C 3.991265 7.245445 7.752216 6.396094 7.374558 26 C 4.710633 8.115977 9.086994 7.369072 8.333692 27 C 6.084305 9.204535 10.130028 8.698927 9.670233 28 C 6.771847 9.514477 10.021797 9.166202 10.145849 29 C 6.299675 8.790200 8.834009 8.411509 9.381959 30 C 4.983756 7.644000 7.621963 7.028218 7.998080 31 C 8.202167 10.775348 11.278838 10.592574 11.572159 32 H 7.343923 6.962237 5.486182 4.580626 3.628356 33 H 7.404237 7.239229 2.698317 4.914007 4.560552 34 H 3.022851 2.588267 4.469086 2.447069 2.850897 35 H 6.247386 2.680200 4.492994 6.022490 6.399680 36 H 3.736429 5.609316 3.085279 3.329325 4.065478 37 H 2.446410 6.671231 8.125251 5.281362 6.152031 38 H 4.437069 8.114417 9.422842 7.231056 8.163051 39 H 6.782661 9.960877 11.144138 9.495267 10.453882 40 H 7.123322 9.272080 8.975362 9.023990 9.976790 41 H 4.913297 7.227370 6.696749 6.570994 7.513784 42 H 5.279098 6.486495 2.222163 3.351135 3.507647 43 H 4.676412 6.979385 3.801264 2.606228 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206529 6.633967 6.149268 0.000000 10 N 15.709619 14.235679 13.658463 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206258 14.606273 13 C 3.609320 2.432028 1.453021 4.882711 12.303782 14 C 4.483338 2.898645 2.443800 3.775277 11.366482 15 C 4.980065 3.824393 3.323741 3.617458 10.991836 16 C 5.603704 4.330745 4.245940 4.051058 11.169139 17 C 6.216175 5.305025 5.188440 4.849288 11.420383 18 C 6.505428 5.979326 5.563670 5.113681 11.275374 19 C 5.742606 5.452303 4.777917 5.061759 11.472079 20 C 4.829463 4.354613 3.568261 4.541828 11.492196 21 C 5.804788 4.367169 3.777133 2.407460 9.941464 22 C 7.095810 5.406799 5.046638 1.298538 8.870038 23 C 9.184206 7.243489 7.166782 2.301763 7.770744 24 C 9.314490 7.569957 7.249921 1.377109 6.862206 25 C 10.647256 8.982175 8.575231 2.457228 5.387853 26 C 11.821381 10.040879 9.745074 3.741904 4.827104 27 C 13.057282 11.340523 10.975692 4.876792 3.506118 28 C 13.242113 11.693253 11.177451 5.071496 2.591436 29 C 12.212566 10.805536 10.180404 4.217098 3.508166 30 C 10.884712 9.434452 8.843254 2.833003 4.829711 31 C 14.602446 13.098043 12.545071 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348436 14.522011 34 H 5.889393 4.294812 4.493370 4.148684 11.268002 35 H 7.551632 7.062998 6.644053 5.529801 11.009311 36 H 6.067864 4.913159 4.058844 2.554950 9.686205 37 H 10.035466 8.012592 8.053841 3.344276 7.738805 38 H 11.857947 9.953875 9.800536 4.101632 5.628009 39 H 13.965007 12.177807 11.881999 5.842637 3.485584 40 H 12.535090 11.281368 10.550640 4.846352 3.489158 41 H 10.109789 8.807370 8.109438 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950832 12.109493 43 H 4.152508 2.770311 2.082224 5.049833 12.329952 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075739 3.610191 1.516141 0.000000 15 C 4.748502 4.147507 2.688463 1.558146 0.000000 16 C 5.153481 5.059462 3.900181 2.590438 1.483725 17 C 5.908320 5.761652 4.991181 3.821418 2.455346 18 C 6.492111 5.910971 5.304213 4.363910 2.818570 19 C 5.941258 4.987313 4.491117 3.864088 2.422903 20 C 4.984040 3.929936 3.168300 2.666629 1.473652 21 C 5.514690 4.809100 2.596000 1.471400 1.576113 22 C 6.628895 6.181075 3.869326 2.619494 2.689103 23 C 8.498928 8.396908 6.063807 4.791496 4.901588 24 C 8.812058 8.385770 6.017403 4.834620 4.750661 25 C 10.215643 9.658081 7.288924 6.184713 5.986735 26 C 11.294781 10.882610 8.483293 7.339634 7.202421 27 C 12.588223 12.072722 9.678479 8.584250 8.376409 28 C 12.910124 12.179151 9.842137 8.843020 8.525784 29 C 11.985289 11.104997 8.839467 7.917174 7.532826 30 C 10.620927 9.802403 7.515900 6.549923 6.205100 31 C 14.307709 13.514887 11.197323 10.235471 9.882671 32 H 1.080469 3.133793 4.463157 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047579 4.417616 34 H 5.199848 5.465468 4.172768 2.767811 2.221938 35 H 7.560444 6.962884 6.334098 5.356712 3.801080 36 H 5.993247 4.922225 2.756509 2.181300 2.207951 37 H 9.261951 9.314092 7.004431 5.732027 5.879289 38 H 11.216929 11.001120 8.601449 7.405143 7.374345 39 H 13.435903 13.013456 10.601834 9.482851 9.313168 40 H 12.418660 11.381287 9.209844 8.389561 7.931405 41 H 9.949246 8.987074 6.786395 5.912696 5.499325 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887883 3.187094 1.093252 2.118675 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753382 2.364674 1.342919 0.000000 20 C 2.439971 2.730167 2.352952 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632844 2.647740 22 C 3.128119 4.172697 4.686528 4.607343 3.886694 23 C 4.790080 5.656428 6.386693 6.666194 6.162326 24 C 4.884352 5.635017 6.061646 6.220478 5.790621 25 C 6.137202 6.716013 6.954523 7.133696 6.849793 26 C 7.198867 7.755512 8.104071 8.401468 8.147717 27 C 8.404907 8.860920 9.076019 9.369854 9.204987 28 C 8.695271 9.062479 9.054479 9.247591 9.157016 29 C 7.845640 8.196674 8.046554 8.117261 8.028806 30 C 6.539352 6.989574 6.936479 6.983296 6.796663 31 C 10.057113 10.353619 10.262057 10.457734 10.434388 32 H 5.712755 6.406062 7.117417 6.712066 5.849996 33 H 5.494549 6.094529 5.990064 4.894957 3.895420 34 H 1.081341 2.107192 3.397247 3.834325 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323707 36 H 3.480816 4.386716 4.374296 3.697517 2.720654 37 H 5.621162 6.436070 7.254276 7.636087 7.173248 38 H 7.241248 7.862658 8.393998 8.766153 8.459458 39 H 9.260079 9.711636 9.997678 10.355000 10.196822 40 H 8.343238 8.613495 8.285539 8.266308 8.245354 41 H 5.996317 6.431459 6.234506 6.137899 5.939543 42 H 4.294286 5.224989 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517271 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046744 9.484213 10.919356 33 H 5.014031 6.459845 8.786267 8.610971 9.787366 34 H 2.967342 3.102826 4.351220 4.743585 6.085906 35 H 4.877098 5.313051 6.774164 6.362214 7.073180 36 H 1.084869 2.121855 4.471041 3.898656 4.925925 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718432 4.033938 2.669432 2.141462 42 H 2.762739 4.151786 6.481435 6.206899 7.346008 43 H 3.050946 4.061722 6.028478 6.063876 7.327134 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454129 3.719960 32 H 11.932463 13.255534 13.655721 12.788380 11.412772 33 H 11.072752 12.192594 12.176356 11.025961 9.778851 34 H 7.005832 8.283788 8.744226 8.033578 6.708497 35 H 8.162843 9.021090 8.927788 7.947451 6.962956 36 H 6.255248 7.311952 7.287602 6.188088 4.900799 37 H 2.916135 4.251985 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622699 9.728040 9.736746 8.631459 7.368805 43 H 8.446376 9.647129 9.872884 8.940245 7.632289 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136839 5.622684 6.053715 0.000000 35 H 10.050390 8.158388 6.985600 4.186686 0.000000 36 H 8.601271 6.922396 4.898850 3.975928 5.121002 37 H 6.633199 9.729430 9.759398 5.055983 7.586251 38 H 4.580810 11.775663 11.291992 6.888569 8.508569 39 H 2.671459 14.060659 13.174300 9.059506 9.920878 40 H 2.672927 13.270473 11.201633 8.650013 8.128262 41 H 4.597318 10.792738 8.889344 6.311392 6.307629 42 H 11.037777 5.196472 2.577770 4.780637 6.213937 43 H 11.225348 4.789991 3.559152 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249335 0.000000 39 H 8.315929 4.701401 2.453659 0.000000 40 H 6.497807 6.335631 4.948827 4.293529 0.000000 41 H 4.081676 4.784155 4.286893 4.948529 2.479366 42 H 2.505698 7.486134 8.872170 10.704143 8.879274 43 H 3.184680 6.905697 8.509040 10.529512 9.356948 41 42 43 41 H 0.000000 42 H 6.531928 0.000000 43 H 6.980902 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183543 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2437018078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000014 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1766 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2141 1802. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000668 0.000000076 -0.000000207 2 9 0.000000319 0.000001192 -0.000000183 3 9 0.000000570 -0.000000319 0.000000329 4 8 -0.000000439 -0.000000145 -0.000000094 5 1 -0.000000430 -0.000000147 -0.000000102 6 7 0.000000375 -0.000000492 0.000000104 7 7 -0.000000230 -0.000000098 0.000000030 8 7 0.000000109 -0.000000515 0.000000210 9 7 -0.000000118 -0.000000033 0.000000109 10 7 0.000000024 0.000000053 -0.000000013 11 6 -0.000000098 -0.000000422 -0.000000005 12 6 0.000000343 -0.000000601 0.000000391 13 6 0.000000079 -0.000000535 0.000000014 14 6 -0.000000065 -0.000000170 0.000000076 15 6 0.000000348 0.000000170 0.000000000 16 6 0.000000172 0.000000469 -0.000000036 17 6 0.000000164 0.000000641 -0.000000061 18 6 0.000000793 0.000000873 -0.000000023 19 6 0.000001138 0.000000192 0.000000239 20 6 0.000000800 0.000000247 0.000000039 21 6 0.000000083 -0.000000145 0.000000088 22 6 -0.000000269 -0.000000102 -0.000000082 23 6 -0.000000689 0.000000207 -0.000000212 24 6 -0.000000412 -0.000000011 -0.000000130 25 6 -0.000000336 0.000000027 -0.000000105 26 6 -0.000000566 0.000000194 -0.000000169 27 6 -0.000000487 0.000000184 -0.000000207 28 6 -0.000000136 0.000000073 -0.000000046 29 6 0.000000114 -0.000000096 0.000000064 30 6 0.000000015 -0.000000030 0.000000036 31 6 -0.000000102 0.000000041 -0.000000086 32 1 -0.000000221 -0.000000190 -0.000000063 33 1 0.000000648 -0.000000703 0.000000314 34 1 -0.000000182 0.000000489 -0.000000173 35 1 0.000000850 0.000000989 0.000000084 36 1 0.000000260 -0.000000401 0.000000160 37 1 -0.000000938 0.000000305 -0.000000335 38 1 -0.000000873 0.000000274 -0.000000292 39 1 -0.000000734 0.000000268 -0.000000262 40 1 0.000000418 -0.000000146 0.000000148 41 1 0.000000277 -0.000000144 0.000000109 42 1 0.000000314 -0.000000729 0.000000239 43 1 -0.000000221 -0.000000793 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000050 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 90 91 127 DE= 4.91D-11 DEPred=-8.87D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00059 0.00262 0.00330 0.00569 0.00865 Eigenvalues --- 0.01281 0.01534 0.01622 0.01667 0.01830 Eigenvalues --- 0.01904 0.01970 0.02041 0.02079 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02405 Eigenvalues --- 0.02469 0.02552 0.02583 0.02630 0.02848 Eigenvalues --- 0.02937 0.03848 0.04413 0.05271 0.05712 Eigenvalues --- 0.05864 0.05930 0.06583 0.06712 0.07578 Eigenvalues --- 0.08188 0.08462 0.09288 0.10452 0.12294 Eigenvalues --- 0.13167 0.14436 0.15744 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16391 0.17869 0.19460 0.20614 0.21128 Eigenvalues --- 0.22031 0.22587 0.22691 0.23009 0.23951 Eigenvalues --- 0.24026 0.24200 0.24433 0.24520 0.24987 Eigenvalues --- 0.25108 0.25850 0.26344 0.27090 0.28369 Eigenvalues --- 0.29500 0.30489 0.30814 0.31970 0.32816 Eigenvalues --- 0.33214 0.34378 0.34754 0.34964 0.35143 Eigenvalues --- 0.35299 0.35373 0.35388 0.35451 0.35469 Eigenvalues --- 0.35483 0.35649 0.35706 0.35773 0.35888 Eigenvalues --- 0.36000 0.36241 0.37457 0.41048 0.42551 Eigenvalues --- 0.42735 0.43263 0.45560 0.46121 0.46891 Eigenvalues --- 0.46939 0.48189 0.49032 0.49147 0.49810 Eigenvalues --- 0.51383 0.51728 0.52384 0.53209 0.54341 Eigenvalues --- 0.54705 0.56686 0.57513 0.59548 0.61107 Eigenvalues --- 0.64887 0.69694 1.32605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.55160340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92420552D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 -0.00000 2.10599 A26 2.03767 -0.00000 0.00000 0.00000 0.00000 2.03767 A27 2.14943 -0.00000 0.00000 -0.00000 -0.00000 2.14943 A28 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A31 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A32 2.08072 -0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A34 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A35 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A36 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A37 2.01703 -0.00000 0.00000 -0.00000 -0.00000 2.01703 A38 2.06810 -0.00000 0.00000 0.00000 0.00000 2.06810 A39 2.17864 0.00000 0.00000 0.00000 0.00000 2.17864 A40 2.15606 0.00000 0.00000 0.00000 0.00000 2.15606 A41 2.05887 -0.00000 0.00000 0.00000 0.00000 2.05888 A42 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A43 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A44 2.18784 -0.00000 0.00000 -0.00000 -0.00000 2.18784 A45 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 A46 2.15437 -0.00000 0.00000 0.00000 0.00000 2.15437 A47 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 -0.00000 0.00000 -0.00000 -0.00000 1.98956 A50 2.19598 -0.00000 0.00000 -0.00000 -0.00000 2.19598 A51 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A52 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A53 2.10160 -0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 -0.00000 0.00000 0.00000 0.00000 2.24654 A55 1.99235 0.00000 0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 -0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A60 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D4 3.13526 0.00000 0.00000 0.00001 0.00001 3.13527 D5 -0.80113 -0.00000 0.00000 -0.00001 -0.00001 -0.80114 D6 1.75661 0.00000 0.00000 -0.00001 -0.00001 1.75660 D7 2.97810 0.00000 0.00000 -0.00001 -0.00001 2.97809 D8 -0.00872 -0.00000 0.00000 0.00000 0.00000 -0.00872 D9 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D10 0.00911 0.00000 0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 0.00000 0.00000 0.00001 0.00001 3.12697 D14 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 -0.00000 0.00000 -0.00001 -0.00001 -3.13027 D19 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D20 -0.88754 0.00000 0.00000 0.00001 0.00001 -0.88752 D21 -3.03921 0.00000 0.00000 0.00001 0.00001 -3.03920 D22 1.17154 0.00000 0.00000 0.00001 0.00001 1.17155 D23 2.23415 0.00000 0.00000 0.00002 0.00002 2.23417 D24 0.08248 0.00000 0.00000 0.00002 0.00002 0.08250 D25 -1.98996 0.00000 0.00000 0.00002 0.00002 -1.98994 D26 -0.00917 0.00000 0.00000 -0.00000 -0.00000 -0.00917 D27 -3.12878 0.00000 0.00000 -0.00000 -0.00000 -3.12878 D28 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D29 -3.13917 -0.00000 0.00000 -0.00001 -0.00001 -3.13918 D30 1.14014 -0.00000 0.00000 0.00000 0.00000 1.14014 D31 -1.37352 -0.00000 0.00000 -0.00000 -0.00000 -1.37352 D32 -2.68108 -0.00000 0.00000 -0.00000 -0.00000 -2.68109 D33 -3.03255 0.00000 0.00000 0.00000 0.00000 -3.03255 D34 0.73698 0.00000 0.00000 -0.00000 -0.00000 0.73698 D35 -0.57059 -0.00000 0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93417 0.00000 0.00000 -0.00000 -0.00000 -0.93417 D37 2.83536 0.00000 0.00000 -0.00000 -0.00000 2.83536 D38 1.52780 -0.00000 0.00000 -0.00000 -0.00000 1.52780 D39 -0.04783 0.00000 0.00000 0.00000 0.00000 -0.04783 D40 -2.56730 0.00000 0.00000 0.00000 0.00000 -2.56730 D41 2.45172 0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 0.00000 0.00000 0.00000 0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 -0.00000 -0.00000 -2.87676 D48 0.27800 -0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86892 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00000 -0.00001 -0.00001 2.28570 D52 -0.84272 0.00000 0.00000 -0.00001 -0.00001 -0.84273 D53 0.08181 -0.00000 0.00000 0.00001 0.00001 0.08182 D54 3.06643 -0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46766 0.00000 0.00000 0.00001 0.00001 -2.46765 D56 0.51696 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25107 0.00000 0.00000 0.00001 0.00001 1.25108 D58 -2.04749 -0.00000 0.00000 0.00001 0.00001 -2.04748 D59 -0.19822 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55589 D61 2.32003 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44038 -0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 0.00000 -0.00001 -0.00001 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12200 -0.00000 0.00000 -0.00002 -0.00002 -0.12202 D76 2.99482 -0.00000 0.00000 -0.00002 -0.00002 2.99480 D77 1.21135 -0.00000 0.00000 -0.00002 -0.00002 1.21134 D78 -1.95502 -0.00000 0.00000 -0.00002 -0.00002 -1.95503 D79 -2.71492 -0.00000 0.00000 -0.00001 -0.00001 -2.71493 D80 0.40190 -0.00000 0.00000 -0.00001 -0.00001 0.40189 D81 0.00800 0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13545 0.00000 0.00000 0.00001 0.00001 -3.13544 D83 -3.13827 -0.00000 0.00000 -0.00001 -0.00001 -3.13828 D84 0.00147 0.00000 0.00000 -0.00000 -0.00000 0.00147 D85 -3.10033 0.00000 0.00000 -0.00007 -0.00007 -3.10040 D86 0.04140 -0.00000 0.00000 -0.00008 -0.00008 0.04132 D87 0.04320 -0.00000 0.00000 -0.00008 -0.00008 0.04312 D88 -3.09827 -0.00000 0.00000 -0.00008 -0.00008 -3.09835 D89 -3.13968 -0.00000 0.00000 -0.00001 -0.00001 -3.13969 D90 0.00473 -0.00000 0.00000 -0.00001 -0.00001 0.00472 D91 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D93 3.14022 0.00000 0.00000 0.00001 0.00001 3.14023 D94 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 0.00001 0.00001 3.13767 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00247 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.677310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674439 5.298329 7.287589 2 9 0 -1.138061 7.910550 3.752481 3 9 0 3.818672 9.714062 3.890288 4 8 0 3.131804 5.688422 4.876430 5 1 0 3.392947 5.428576 3.966935 6 7 0 5.362001 7.361409 0.982700 7 7 0 4.546656 5.968702 2.548574 8 7 0 5.013006 7.103295 3.124364 9 7 0 2.002966 7.549962 8.467924 10 7 0 -0.396936 9.351705 15.462537 11 6 0 4.776055 6.175420 1.265685 12 6 0 5.488609 7.918882 2.171540 13 6 0 4.923096 7.276446 4.564227 14 6 0 3.513667 7.003144 5.051568 15 6 0 2.371905 8.053201 4.904681 16 6 0 1.031609 7.535099 4.535060 17 6 0 0.075968 8.370213 4.094185 18 6 0 0.272261 9.802941 4.216028 19 6 0 1.549409 10.217235 4.189905 20 6 0 2.586958 9.407342 4.364584 21 6 0 3.010212 7.632046 6.282842 22 6 0 2.259048 6.940581 7.350213 23 6 0 1.041837 5.497511 8.870148 24 6 0 1.310594 6.747817 9.347475 25 6 0 0.937085 7.290390 10.666671 26 6 0 0.276653 6.508489 11.620229 27 6 0 -0.068697 7.033729 12.852535 28 6 0 0.244927 8.362051 13.155128 29 6 0 0.905626 9.152187 12.211268 30 6 0 1.246276 8.617236 10.980740 31 6 0 -0.110364 8.910293 14.432079 32 1 0 4.511043 5.444713 0.515185 33 1 0 5.902947 8.892676 2.386236 34 1 0 0.828079 6.477913 4.636208 35 1 0 -0.575478 10.420193 4.506583 36 1 0 3.610376 8.438055 6.691614 37 1 0 0.516772 4.688285 9.354609 38 1 0 0.028785 5.475543 11.404384 39 1 0 -0.580046 6.420464 13.585413 40 1 0 1.148488 10.182041 12.446509 41 1 0 1.758012 9.222376 10.243152 42 1 0 5.251689 8.282847 4.804679 43 1 0 5.584105 6.553626 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218318 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942961 4.201195 0.000000 5 H 3.741253 5.170708 4.307262 0.981273 0.000000 6 N 7.589864 7.086893 4.046098 4.788925 4.064317 7 N 5.581872 6.126677 4.044487 2.738481 1.906444 8 N 5.633504 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677277 5.379113 4.199814 5.166356 10 N 9.356828 11.821659 12.321510 11.744672 12.724112 11 C 6.830273 6.646172 4.508560 3.997275 3.125303 12 C 6.898488 6.812650 2.994237 4.224442 3.717105 13 C 4.677971 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708642 3.696996 2.424992 2.484034 2.968257 16 C 3.604551 2.336849 3.596015 2.817369 3.214984 17 C 4.710564 1.342356 3.981875 4.140295 4.435287 18 C 5.629575 2.405208 3.562448 5.053947 5.379200 19 C 5.814371 3.568562 2.343610 4.846178 5.136108 20 C 5.124513 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867079 3.273027 2.402177 3.219502 22 C 1.744328 5.042307 4.700606 2.906752 3.875365 23 C 1.715912 6.063434 7.091482 4.511562 5.438196 24 C 2.544903 6.217059 6.698504 4.942608 5.918345 25 C 3.991265 7.245472 7.752231 6.396091 7.374556 26 C 4.710633 8.115951 9.087001 7.369072 8.333692 27 C 6.084305 9.204528 10.130039 8.698926 9.670232 28 C 6.771847 9.514530 10.021818 9.166198 10.145846 29 C 6.299675 8.790301 8.834039 8.411503 9.381954 30 C 4.983756 7.644096 7.621991 7.028212 7.998075 31 C 8.202167 10.775410 11.278862 10.592570 11.572156 32 H 7.343923 6.962242 5.486168 4.580628 3.628357 33 H 7.404247 7.239267 2.698342 4.914016 4.560560 34 H 3.022840 2.588267 4.469083 2.447070 2.850892 35 H 6.247369 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609315 3.085288 3.329325 4.065479 37 H 2.446410 6.671230 8.125256 5.281359 6.152028 38 H 4.437069 8.114334 9.422840 7.231060 8.163053 39 H 6.782661 9.960838 11.144145 9.495268 10.453882 40 H 7.123323 9.272222 8.975400 9.023982 9.976783 41 H 4.913297 7.227513 6.696787 6.570986 7.513777 42 H 5.279101 6.486496 2.222166 3.351135 3.507650 43 H 4.676417 6.979387 3.801264 2.606228 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235669 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303763 14 C 4.483345 2.898640 2.443800 3.775277 11.366478 15 C 4.980078 3.824384 3.323742 3.617467 10.991857 16 C 5.603724 4.330737 4.245944 4.051071 11.169179 17 C 6.216202 5.305018 5.188446 4.849301 11.420438 18 C 6.505455 5.979318 5.563675 5.113694 11.275433 19 C 5.742627 5.452292 4.777918 5.061769 11.472124 20 C 4.829476 4.354601 3.568261 4.541839 11.492227 21 C 5.804796 4.367165 3.777134 2.407460 9.941463 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770745 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982169 8.575227 2.457228 5.387853 26 C 11.821390 10.040878 9.745079 3.741905 4.827104 27 C 13.057291 11.340520 10.975694 4.876792 3.506118 28 C 13.242119 11.693245 11.177444 5.071496 2.591436 29 C 12.212571 10.805523 10.180390 4.217096 3.508166 30 C 10.884718 9.434440 8.843240 2.833001 4.829710 31 C 14.602452 13.098034 12.545062 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522014 34 H 5.889409 4.294803 4.493372 4.148698 11.268041 35 H 7.551660 7.062990 6.644058 5.529812 11.009381 36 H 6.067870 4.913156 4.058845 2.554947 9.686197 37 H 10.035472 8.012587 8.053840 3.344276 7.738807 38 H 11.857958 9.953881 9.800549 4.101635 5.628009 39 H 13.965016 12.177807 11.882005 5.842638 3.485584 40 H 12.535093 11.281351 10.550619 4.846350 3.489157 41 H 10.109793 8.807353 8.109417 2.451205 5.648230 42 H 3.933032 3.307923 2.066826 4.950826 12.109474 43 H 4.152503 2.770317 2.082224 5.049821 12.329916 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688462 1.558145 0.000000 16 C 5.153486 5.059482 3.900182 2.590438 1.483726 17 C 5.908328 5.761678 4.991183 3.821418 2.455347 18 C 6.492118 5.910998 5.304214 4.363909 2.818570 19 C 5.941261 4.987336 4.491115 3.864085 2.422901 20 C 4.984039 3.929953 3.168298 2.666628 1.473652 21 C 5.514692 4.809109 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498930 8.396914 6.063805 4.791496 4.901588 24 C 8.812060 8.385777 6.017398 4.834619 4.750667 25 C 10.215644 9.658086 7.288916 6.184712 5.986745 26 C 11.294784 10.882620 8.483299 7.339636 7.202417 27 C 12.588225 12.072730 9.678479 8.584251 8.376410 28 C 12.910125 12.179154 9.842122 8.843018 8.525802 29 C 11.985289 11.104994 8.839440 7.917169 7.532858 30 C 10.620927 9.802402 7.515873 6.549918 6.205132 31 C 14.307710 13.514888 11.197306 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199850 5.465484 4.172769 2.767811 2.221938 35 H 7.560452 6.962911 6.334097 5.356711 3.801080 36 H 5.993249 4.922232 2.756509 2.181300 2.207952 37 H 9.261952 9.314097 7.004429 5.732026 5.879289 38 H 11.216934 11.001136 8.601469 7.405149 7.374325 39 H 13.435906 13.013467 10.601843 9.482854 9.313161 40 H 12.418659 11.381279 9.209805 8.389554 7.931449 41 H 9.949244 8.987067 6.786353 5.912687 5.499374 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451236 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734286 4.059664 3.632840 2.647741 22 C 3.128121 4.172697 4.686527 4.607341 3.886696 23 C 4.790080 5.656425 6.386690 6.666191 6.162328 24 C 4.884361 5.635027 6.061655 6.220484 5.790629 25 C 6.137220 6.716034 6.954545 7.133713 6.849808 26 C 7.198855 7.755491 8.104050 8.401454 8.147714 27 C 8.404906 8.860915 9.076014 9.369853 9.204991 28 C 8.695302 9.062522 9.054524 9.247626 9.157041 29 C 7.845700 8.196758 8.046644 8.117330 8.028849 30 C 6.539410 6.989655 6.936564 6.983360 6.796706 31 C 10.057149 10.353669 10.262110 10.457775 10.434417 32 H 5.712755 6.406066 7.117420 6.712065 5.849992 33 H 5.494578 6.094566 5.990104 4.894994 3.895449 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302621 2.190177 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697514 2.720656 37 H 5.621162 6.436068 7.254275 7.636085 7.173250 38 H 7.241204 7.862592 8.393933 8.766108 8.459437 39 H 9.260062 9.711606 9.997647 10.354981 10.196815 40 H 8.343320 8.613613 8.285668 8.266407 8.245415 41 H 5.996406 6.431582 6.234640 6.138001 5.939607 42 H 4.294286 5.224990 5.239456 4.222165 2.925571 43 H 4.685454 5.878162 6.282430 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101019 4.727540 3.028288 2.508331 1.398862 27 C 7.280010 5.975168 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215526 4.270786 2.796419 29 C 6.471966 5.509338 4.953614 3.761157 2.419309 30 C 5.113933 4.125240 3.772145 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350286 9.046745 9.484214 10.919358 33 H 5.014045 6.459856 8.786277 8.610981 9.787375 34 H 2.967344 3.102830 4.351222 4.743596 6.085925 35 H 4.877093 5.313047 6.774158 6.362221 7.073203 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931402 3.482236 1.079464 2.207232 2.944337 38 H 6.306315 4.853526 2.729305 2.737259 2.159375 39 H 8.227116 6.870859 5.071102 4.652075 3.402575 40 H 6.925264 6.141062 5.894621 4.628627 3.402082 41 H 4.447608 3.718431 4.033940 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206895 7.346001 43 H 3.050944 4.061718 6.028474 6.063866 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655723 12.788383 11.412775 33 H 11.072767 12.192606 12.176362 11.025961 9.778852 34 H 7.005823 8.283790 8.744257 8.033634 6.708552 35 H 8.162813 9.021080 8.927840 7.947558 6.963056 36 H 6.255253 7.311954 7.287595 6.188072 4.900783 37 H 2.916133 4.251984 5.292863 5.313955 4.314294 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622706 9.728042 9.736731 8.631429 7.368777 43 H 8.446384 9.647128 9.872855 8.940193 7.632239 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136875 5.622683 6.053738 0.000000 35 H 10.050453 8.158392 6.985641 4.186687 0.000000 36 H 8.601263 6.922396 4.898861 3.975931 5.120997 37 H 6.633201 9.729430 9.759407 5.055986 7.586247 38 H 4.580809 11.775663 11.292014 6.888528 8.508487 39 H 2.671459 14.060660 13.174316 9.059492 9.920837 40 H 2.672927 13.270477 11.201627 8.650088 8.128419 41 H 4.597318 10.792742 8.889338 6.311472 6.307786 42 H 11.037759 5.196472 2.577770 4.780638 6.213935 43 H 11.225314 4.789994 3.559141 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619251 2.249329 0.000000 39 H 8.315936 4.701399 2.453659 0.000000 40 H 6.497784 6.335634 4.948827 4.293529 0.000000 41 H 4.081647 4.784158 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872192 10.704153 8.879232 43 H 3.184678 6.905693 8.509075 10.529524 9.356876 41 42 43 41 H 0.000000 42 H 6.531882 0.000000 43 H 6.980827 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428853995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000039 -0.000037 0.000024 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1766 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1151 255. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000707 0.000000123 -0.000000170 2 9 0.000000233 0.000001138 -0.000000163 3 9 0.000000705 -0.000000219 0.000000296 4 8 -0.000000389 -0.000000107 -0.000000117 5 1 -0.000000433 -0.000000063 -0.000000033 6 7 0.000000282 -0.000000403 0.000000124 7 7 -0.000000163 -0.000000385 0.000000039 8 7 0.000000033 -0.000000579 -0.000000043 9 7 -0.000000084 -0.000000090 -0.000000067 10 7 -0.000000036 0.000000063 -0.000000029 11 6 -0.000000057 -0.000000256 0.000000183 12 6 0.000000379 -0.000000577 0.000000274 13 6 0.000000050 -0.000000639 0.000000172 14 6 -0.000000024 -0.000000352 -0.000000054 15 6 0.000000199 0.000000216 0.000000048 16 6 0.000000095 0.000000522 -0.000000073 17 6 0.000000520 0.000000882 -0.000000098 18 6 0.000000789 0.000000624 0.000000113 19 6 0.000000876 0.000000477 0.000000136 20 6 0.000000680 -0.000000015 0.000000138 21 6 0.000000053 -0.000000208 0.000000078 22 6 -0.000000148 -0.000000041 -0.000000051 23 6 -0.000000707 0.000000153 -0.000000242 24 6 -0.000000370 0.000000055 -0.000000106 25 6 -0.000000270 0.000000090 -0.000000083 26 6 -0.000000616 0.000000161 -0.000000240 27 6 -0.000000519 0.000000160 -0.000000129 28 6 -0.000000175 0.000000030 -0.000000046 29 6 0.000000133 0.000000003 0.000000036 30 6 0.000000080 -0.000000108 0.000000011 31 6 -0.000000056 0.000000086 0.000000004 32 1 -0.000000222 -0.000000145 -0.000000007 33 1 0.000000648 -0.000000694 0.000000318 34 1 -0.000000180 0.000000556 -0.000000155 35 1 0.000000945 0.000000965 0.000000038 36 1 0.000000230 -0.000000383 0.000000143 37 1 -0.000000972 0.000000256 -0.000000319 38 1 -0.000000838 0.000000235 -0.000000277 39 1 -0.000000694 0.000000248 -0.000000242 40 1 0.000000363 -0.000000126 0.000000122 41 1 0.000000220 -0.000000123 0.000000082 42 1 0.000000309 -0.000000708 0.000000236 43 1 -0.000000163 -0.000000821 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001138 RMS 0.000000377 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 0.000000033 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 90 91 128 DE= -4.37D-11 DEPred=-1.68D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00268 0.00331 0.00570 0.00866 Eigenvalues --- 0.01281 0.01535 0.01620 0.01668 0.01830 Eigenvalues --- 0.01904 0.01964 0.02039 0.02079 0.02110 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02273 0.02303 0.02406 Eigenvalues --- 0.02472 0.02553 0.02583 0.02629 0.02833 Eigenvalues --- 0.02934 0.03850 0.04408 0.05273 0.05715 Eigenvalues --- 0.05867 0.05932 0.06586 0.06712 0.07576 Eigenvalues --- 0.08189 0.08461 0.09288 0.10450 0.12292 Eigenvalues --- 0.13167 0.14428 0.15731 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16384 0.17870 0.19458 0.20558 0.21127 Eigenvalues --- 0.22027 0.22586 0.22703 0.23005 0.23949 Eigenvalues --- 0.24015 0.24201 0.24429 0.24517 0.24986 Eigenvalues --- 0.25107 0.25849 0.26328 0.27090 0.28369 Eigenvalues --- 0.29508 0.30453 0.30815 0.31958 0.32812 Eigenvalues --- 0.33206 0.34378 0.34749 0.34959 0.35141 Eigenvalues --- 0.35288 0.35372 0.35380 0.35450 0.35467 Eigenvalues --- 0.35482 0.35647 0.35701 0.35776 0.35887 Eigenvalues --- 0.35999 0.36240 0.37443 0.41039 0.42551 Eigenvalues --- 0.42735 0.43161 0.45596 0.46120 0.46878 Eigenvalues --- 0.46941 0.48198 0.49043 0.49161 0.49790 Eigenvalues --- 0.51384 0.51732 0.52384 0.53191 0.54264 Eigenvalues --- 0.54699 0.56669 0.57503 0.59544 0.61026 Eigenvalues --- 0.64882 0.69677 1.32567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.18939053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30257 0.69743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78642 0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 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3.06644 D55 -2.46765 -0.00000 -0.00001 0.00000 -0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 -0.00001 0.00000 -0.00000 1.25108 D58 -2.04748 0.00000 -0.00000 0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 -0.00000 -0.19821 D60 -2.55589 0.00000 -0.00000 0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 0.00000 3.13711 D64 -0.20000 -0.00000 -0.00000 0.00000 -0.00000 -0.20000 D65 -0.01778 0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 -0.00000 0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 0.00000 -0.24571 D75 -0.12202 0.00000 0.00001 -0.00001 0.00000 -0.12201 D76 2.99480 -0.00000 0.00001 -0.00001 0.00000 2.99480 D77 1.21134 0.00000 0.00001 -0.00001 0.00000 1.21134 D78 -1.95503 0.00000 0.00001 -0.00001 0.00000 -1.95503 D79 -2.71493 0.00000 0.00001 -0.00001 0.00000 -2.71493 D80 0.40189 0.00000 0.00001 -0.00001 0.00000 0.40189 D81 0.00800 -0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13544 -0.00000 -0.00000 0.00000 -0.00000 -3.13544 D83 -3.13828 0.00000 0.00001 0.00000 0.00001 -3.13827 D84 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D85 -3.10040 0.00000 0.00005 0.00000 0.00006 -3.10034 D86 0.04132 0.00000 0.00005 0.00000 0.00006 0.04138 D87 0.04312 0.00000 0.00006 0.00000 0.00006 0.04318 D88 -3.09835 0.00000 0.00006 0.00000 0.00006 -3.09829 D89 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D90 0.00472 0.00000 0.00001 -0.00000 0.00001 0.00472 D91 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00001 0.00000 0.00001 -3.13700 D93 3.14023 -0.00000 -0.00001 0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 -0.00000 -0.00001 3.13767 D100 -0.00247 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.346700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674429 5.298329 7.287585 2 9 0 -1.138056 7.910584 3.752484 3 9 0 3.818692 9.714058 3.890298 4 8 0 3.131792 5.688420 4.876425 5 1 0 3.392933 5.428574 3.966929 6 7 0 5.361998 7.361404 0.982700 7 7 0 4.546646 5.968696 2.548569 8 7 0 5.013004 7.103284 3.124363 9 7 0 2.002968 7.549958 8.467924 10 7 0 -0.396951 9.351707 15.462531 11 6 0 4.776045 6.175417 1.265681 12 6 0 5.488611 7.918871 2.171541 13 6 0 4.923096 7.276431 4.564227 14 6 0 3.513666 7.003138 5.051567 15 6 0 2.371912 8.053205 4.904684 16 6 0 1.031612 7.535115 4.535062 17 6 0 0.075978 8.370237 4.094189 18 6 0 0.272281 9.802963 4.216036 19 6 0 1.549433 10.217248 4.189914 20 6 0 2.586975 9.407345 4.364591 21 6 0 3.010216 7.632040 6.282843 22 6 0 2.259047 6.940578 7.350212 23 6 0 1.041828 5.497511 8.870145 24 6 0 1.310592 6.747814 9.347475 25 6 0 0.937085 7.290387 10.666671 26 6 0 0.276707 6.508468 11.620252 27 6 0 -0.068647 7.033709 12.852556 28 6 0 0.244920 8.362051 13.155124 29 6 0 0.905566 9.152204 12.211242 30 6 0 1.246221 8.617251 10.980716 31 6 0 -0.110375 8.910294 14.432074 32 1 0 4.511027 5.444714 0.515178 33 1 0 5.902955 8.892662 2.386240 34 1 0 0.828073 6.477930 4.636208 35 1 0 -0.575454 10.420221 4.506592 36 1 0 3.610386 8.438043 6.691617 37 1 0 0.516754 4.688289 9.354603 38 1 0 0.028889 5.475505 11.404427 39 1 0 -0.579952 6.420430 13.585453 40 1 0 1.148384 10.182073 12.446465 41 1 0 1.757915 9.222406 10.243112 42 1 0 5.251697 8.282829 4.804682 43 1 0 5.584100 6.553604 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170708 4.307262 0.981273 0.000000 6 N 7.589863 7.086889 4.046097 4.788924 4.064317 7 N 5.581872 6.126677 4.044489 2.738481 1.906445 8 N 5.633503 6.235528 2.971394 2.934369 2.477741 9 N 2.563391 5.677276 5.379112 4.199814 5.166356 10 N 9.356828 11.821644 12.321506 11.744673 12.724113 11 C 6.830273 6.646170 4.508561 3.997275 3.125302 12 C 6.898487 6.812647 2.994236 4.224442 3.717104 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968257 16 C 3.604554 2.336849 3.596015 2.817369 3.214985 17 C 4.710568 1.342356 3.981876 4.140295 4.435287 18 C 5.629579 2.405208 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042308 4.700605 2.906752 3.875365 23 C 1.715912 6.063438 7.091482 4.511562 5.438196 24 C 2.544903 6.217060 6.698503 4.942608 5.918345 25 C 3.991265 7.245470 7.752230 6.396091 7.374556 26 C 4.710633 8.115988 9.087004 7.369070 8.333690 27 C 6.084305 9.204557 10.130042 8.698924 9.670231 28 C 6.771847 9.514520 10.021815 9.166199 10.145847 29 C 6.299675 8.790256 8.834031 8.411506 9.381956 30 C 4.983756 7.644049 7.621983 7.028215 7.998077 31 C 8.202167 10.775398 11.278858 10.592571 11.572156 32 H 7.343923 6.962241 5.486169 4.580628 3.628357 33 H 7.404245 7.239264 2.698340 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609315 3.085287 3.329325 4.065478 37 H 2.446410 6.671231 8.125255 5.281360 6.152029 38 H 4.437069 8.114407 9.422848 7.231054 8.163049 39 H 6.782660 9.960889 11.144150 9.495264 10.453879 40 H 7.123322 9.272151 8.975387 9.023987 9.976787 41 H 4.913297 7.227432 6.696773 6.570991 7.513781 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149267 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303768 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824385 3.323742 3.617466 10.991853 16 C 5.603722 4.330738 4.245943 4.051069 11.169171 17 C 6.216198 5.305018 5.188445 4.849300 11.420427 18 C 6.505451 5.979318 5.563674 5.113693 11.275422 19 C 5.742624 5.452293 4.777918 5.061768 11.472116 20 C 4.829475 4.354602 3.568261 4.541838 11.492222 21 C 5.804795 4.367165 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821387 10.040874 9.745072 3.741904 4.827104 27 C 13.057288 11.340517 10.975689 4.876792 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212572 10.805528 10.180397 4.217097 3.508166 30 C 10.884719 9.434445 8.843248 2.833002 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889408 4.294804 4.493372 4.148696 11.268032 35 H 7.551656 7.062991 6.644057 5.529812 11.009368 36 H 6.067869 4.913156 4.058845 2.554947 9.686199 37 H 10.035472 8.012588 8.053841 3.344276 7.738805 38 H 11.857953 9.953873 9.800537 4.101633 5.628009 39 H 13.965013 12.177802 11.881996 5.842637 3.485584 40 H 12.535096 11.281360 10.550631 4.846352 3.489157 41 H 10.109796 8.807362 8.109430 2.451208 5.648230 42 H 3.933032 3.307923 2.066826 4.950827 12.109478 43 H 4.152504 2.770316 2.082224 5.049822 12.329923 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748504 4.147520 2.688462 1.558145 0.000000 16 C 5.153486 5.059480 3.900182 2.590438 1.483726 17 C 5.908327 5.761675 4.991183 3.821418 2.455347 18 C 6.492116 5.910994 5.304214 4.363910 2.818570 19 C 5.941260 4.987333 4.491116 3.864086 2.422901 20 C 4.984038 3.929951 3.168298 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791495 4.901589 24 C 8.812059 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294782 10.882615 8.483289 7.339633 7.202426 27 C 12.588224 12.072726 9.678472 8.584249 8.376418 28 C 12.910125 12.179154 9.842125 8.843019 8.525799 29 C 11.985290 11.104999 8.839452 7.917172 7.532846 30 C 10.620928 9.802406 7.515886 6.549921 6.205118 31 C 14.307710 13.514889 11.197310 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199851 5.465483 4.172769 2.767811 2.221938 35 H 7.560450 6.962908 6.334097 5.356711 3.801080 36 H 5.993248 4.922230 2.756509 2.181300 2.207952 37 H 9.261953 9.314096 7.004429 5.732026 5.879289 38 H 11.216931 11.001126 8.601449 7.405144 7.374344 39 H 13.435904 13.013460 10.601830 9.482850 9.313173 40 H 12.418661 11.381288 9.209826 8.389559 7.931429 41 H 9.949247 8.987076 6.786378 5.912693 5.499349 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059665 3.632841 2.647741 22 C 3.128121 4.172698 4.686528 4.607342 3.886696 23 C 4.790081 5.656428 6.386693 6.666194 6.162329 24 C 4.884361 5.635028 6.061657 6.220486 5.790629 25 C 6.137218 6.716033 6.954544 7.133713 6.849807 26 C 7.198875 7.755521 8.104081 8.401476 8.147726 27 C 8.404920 8.860938 9.076039 9.369870 9.205000 28 C 8.695297 9.062514 9.054517 9.247621 9.157037 29 C 7.845674 8.196722 8.046605 8.117302 8.028833 30 C 6.539383 6.989616 6.936524 6.983331 6.796688 31 C 10.057142 10.353659 10.262101 10.457769 10.434412 32 H 5.712755 6.406065 7.117418 6.712064 5.849992 33 H 5.494576 6.094562 5.990100 4.894990 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720656 37 H 5.621163 6.436069 7.254276 7.636087 7.173250 38 H 7.241244 7.862650 8.393991 8.766149 8.459459 39 H 9.260088 9.711647 9.997690 10.355011 10.196831 40 H 8.343280 8.613554 8.285604 8.266360 8.245388 41 H 5.996357 6.431513 6.234564 6.137945 5.939574 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046745 9.484214 10.919357 33 H 5.014043 6.459855 8.786275 8.610979 9.787374 34 H 2.967344 3.102829 4.351222 4.743595 6.085923 35 H 4.877094 5.313049 6.774162 6.362224 7.073203 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206895 7.346001 43 H 3.050944 4.061718 6.028473 6.063866 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655722 12.788383 11.412775 33 H 11.072761 12.192601 12.176362 11.025966 9.778857 34 H 7.005841 8.283802 8.744251 8.033610 6.708526 35 H 8.162852 9.021111 8.927833 7.947511 6.963008 36 H 6.255247 7.311950 7.287597 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728034 9.736734 8.631443 7.368791 43 H 8.446366 9.647115 9.872860 8.940215 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136867 5.622684 6.053736 0.000000 35 H 10.050442 8.158390 6.985636 4.186687 0.000000 36 H 8.601265 6.922396 4.898859 3.975930 5.120998 37 H 6.633199 9.729431 9.759406 5.055985 7.586249 38 H 4.580809 11.775663 11.292002 6.888566 8.508559 39 H 2.671459 14.060660 13.174308 9.059516 9.920891 40 H 2.672927 13.270476 11.201636 8.650052 8.128341 41 H 4.597318 10.792741 8.889349 6.311428 6.307696 42 H 11.037763 5.196472 2.577770 4.780638 6.213936 43 H 11.225321 4.789994 3.559142 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315929 4.701400 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081665 4.784156 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872171 10.704139 8.879254 43 H 3.184678 6.905693 8.509040 10.529501 9.356912 41 42 43 41 H 0.000000 42 H 6.531909 0.000000 43 H 6.980869 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429972980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000039 0.000031 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1931 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2227 166. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000684 0.000000110 -0.000000183 2 9 0.000000259 0.000001163 -0.000000167 3 9 0.000000864 -0.000000201 0.000000232 4 8 -0.000000404 -0.000000076 -0.000000080 5 1 -0.000000425 -0.000000120 -0.000000099 6 7 0.000000305 -0.000000425 0.000000156 7 7 -0.000000207 -0.000000373 0.000000036 8 7 0.000000078 -0.000000519 0.000000067 9 7 -0.000000099 -0.000000079 -0.000000043 10 7 -0.000000025 0.000000070 0.000000005 11 6 -0.000000064 -0.000000285 0.000000089 12 6 0.000000381 -0.000000564 0.000000241 13 6 0.000000009 -0.000000625 0.000000165 14 6 -0.000000040 -0.000000233 0.000000002 15 6 0.000000186 0.000000015 0.000000083 16 6 0.000000139 0.000000493 -0.000000063 17 6 0.000000477 0.000000853 -0.000000086 18 6 0.000000778 0.000000712 0.000000105 19 6 0.000000709 0.000000504 0.000000113 20 6 0.000000678 -0.000000030 0.000000226 21 6 0.000000049 -0.000000211 0.000000018 22 6 -0.000000172 -0.000000037 -0.000000042 23 6 -0.000000703 0.000000141 -0.000000228 24 6 -0.000000373 0.000000066 -0.000000119 25 6 -0.000000302 0.000000060 -0.000000094 26 6 -0.000000594 0.000000152 -0.000000206 27 6 -0.000000515 0.000000177 -0.000000163 28 6 -0.000000163 0.000000067 -0.000000047 29 6 0.000000122 -0.000000044 0.000000058 30 6 0.000000063 -0.000000056 0.000000022 31 6 -0.000000058 0.000000059 -0.000000058 32 1 -0.000000219 -0.000000161 -0.000000016 33 1 0.000000644 -0.000000702 0.000000317 34 1 -0.000000172 0.000000593 -0.000000163 35 1 0.000000981 0.000000931 0.000000032 36 1 0.000000242 -0.000000385 0.000000147 37 1 -0.000000965 0.000000266 -0.000000315 38 1 -0.000000871 0.000000256 -0.000000295 39 1 -0.000000732 0.000000257 -0.000000254 40 1 0.000000404 -0.000000144 0.000000136 41 1 0.000000265 -0.000000142 0.000000098 42 1 0.000000318 -0.000000711 0.000000234 43 1 -0.000000163 -0.000000823 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000377 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 0.000000022 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 90 91 129 DE= 1.27D-11 DEPred=-2.35D-11 R=-5.43D-01 Trust test=-5.43D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00059 0.00263 0.00330 0.00567 0.00865 Eigenvalues --- 0.01281 0.01534 0.01621 0.01667 0.01830 Eigenvalues --- 0.01904 0.01970 0.02041 0.02079 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02470 0.02553 0.02583 0.02630 0.02845 Eigenvalues --- 0.02938 0.03848 0.04411 0.05272 0.05715 Eigenvalues --- 0.05867 0.05931 0.06584 0.06712 0.07577 Eigenvalues --- 0.08189 0.08462 0.09288 0.10450 0.12295 Eigenvalues --- 0.13167 0.14436 0.15745 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16392 0.17870 0.19459 0.20609 0.21126 Eigenvalues --- 0.22030 0.22586 0.22696 0.23009 0.23950 Eigenvalues --- 0.24026 0.24200 0.24434 0.24519 0.24987 Eigenvalues --- 0.25108 0.25851 0.26355 0.27089 0.28369 Eigenvalues --- 0.29503 0.30501 0.30814 0.31968 0.32812 Eigenvalues --- 0.33215 0.34378 0.34761 0.34962 0.35144 Eigenvalues --- 0.35299 0.35372 0.35387 0.35451 0.35469 Eigenvalues --- 0.35483 0.35649 0.35704 0.35774 0.35888 Eigenvalues --- 0.36001 0.36241 0.37475 0.41047 0.42551 Eigenvalues --- 0.42736 0.43271 0.45581 0.46122 0.46894 Eigenvalues --- 0.46946 0.48192 0.49038 0.49159 0.49815 Eigenvalues --- 0.51384 0.51729 0.52383 0.53215 0.54341 Eigenvalues --- 0.54707 0.56692 0.57512 0.59547 0.61112 Eigenvalues --- 0.64885 0.69725 1.32601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.45066825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76026 0.23974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 0.00000 -0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 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2.12208 A59 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 -0.00000 0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 -0.00000 0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A71 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 -0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 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0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20000 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 -0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13700 -0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 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=-2.019055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674431 5.298328 7.287586 2 9 0 -1.138057 7.910576 3.752482 3 9 0 3.818687 9.714059 3.890299 4 8 0 3.131794 5.688420 4.876425 5 1 0 3.392936 5.428575 3.966930 6 7 0 5.361998 7.361407 0.982700 7 7 0 4.546649 5.968698 2.548569 8 7 0 5.013005 7.103286 3.124364 9 7 0 2.002968 7.549958 8.467924 10 7 0 -0.396947 9.351708 15.462532 11 6 0 4.776047 6.175419 1.265681 12 6 0 5.488610 7.918875 2.171542 13 6 0 4.923096 7.276434 4.564227 14 6 0 3.513666 7.003139 5.051567 15 6 0 2.371910 8.053203 4.904684 16 6 0 1.031611 7.535111 4.535061 17 6 0 0.075976 8.370231 4.094187 18 6 0 0.272276 9.802957 4.216034 19 6 0 1.549427 10.217245 4.189912 20 6 0 2.586970 9.407344 4.364591 21 6 0 3.010215 7.632041 6.282843 22 6 0 2.259047 6.940578 7.350212 23 6 0 1.041831 5.497510 8.870146 24 6 0 1.310593 6.747814 9.347475 25 6 0 0.937086 7.290388 10.666671 26 6 0 0.276694 6.508473 11.620247 27 6 0 -0.068659 7.033715 12.852551 28 6 0 0.244922 8.362052 13.155125 29 6 0 0.905581 9.152200 12.211248 30 6 0 1.246235 8.617247 10.980721 31 6 0 -0.110373 8.910295 14.432075 32 1 0 4.511031 5.444716 0.515179 33 1 0 5.902953 8.892666 2.386240 34 1 0 0.828074 6.477926 4.636208 35 1 0 -0.575460 10.420214 4.506588 36 1 0 3.610384 8.438045 6.691616 37 1 0 0.516759 4.688287 9.354605 38 1 0 0.028864 5.475514 11.404417 39 1 0 -0.579974 6.420439 13.585444 40 1 0 1.148409 10.182066 12.446475 41 1 0 1.757939 9.222398 10.243121 42 1 0 5.251695 8.282832 4.804682 43 1 0 5.584100 6.553608 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589864 7.086889 4.046098 4.788924 4.064317 7 N 5.581873 6.126677 4.044489 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677277 5.379110 4.199814 5.166356 10 N 9.356828 11.821649 12.321503 11.744673 12.724113 11 C 6.830275 6.646169 4.508562 3.997275 3.125303 12 C 6.898488 6.812646 2.994237 4.224442 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604554 2.336849 3.596016 2.817369 3.214984 17 C 4.710568 1.342356 3.981876 4.140294 4.435286 18 C 5.629579 2.405208 3.562448 5.053947 5.379200 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875366 23 C 1.715912 6.063439 7.091481 4.511563 5.438197 24 C 2.544903 6.217061 6.698501 4.942608 5.918346 25 C 3.991265 7.245472 7.752228 6.396092 7.374556 26 C 4.710633 8.115981 9.087001 7.369071 8.333691 27 C 6.084305 9.204551 10.130038 8.698926 9.670232 28 C 6.771847 9.514524 10.021812 9.166199 10.145847 29 C 6.299675 8.790268 8.834029 8.411505 9.381956 30 C 4.983756 7.644062 7.621981 7.028214 7.998077 31 C 8.202167 10.775402 11.278856 10.592571 11.572157 32 H 7.343925 6.962240 5.486170 4.580628 3.628358 33 H 7.404246 7.239264 2.698341 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281361 6.152030 38 H 4.437069 8.114391 9.422844 7.231057 8.163051 39 H 6.782661 9.960879 11.144146 9.495266 10.453881 40 H 7.123322 9.272168 8.975386 9.023986 9.976786 41 H 4.913297 7.227452 6.696773 6.570990 7.513780 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303766 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824385 3.323742 3.617466 10.991853 16 C 5.603722 4.330738 4.245943 4.051070 11.169172 17 C 6.216198 5.305018 5.188445 4.849302 11.420430 18 C 6.505450 5.979317 5.563674 5.113695 11.275425 19 C 5.742623 5.452293 4.777918 5.061769 11.472117 20 C 4.829475 4.354602 3.568261 4.541837 11.492221 21 C 5.804795 4.367165 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040876 9.745074 3.741905 4.827104 27 C 13.057289 11.340519 10.975690 4.876792 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212571 10.805527 10.180395 4.217097 3.508166 30 C 10.884718 9.434444 8.843245 2.833002 4.829710 31 C 14.602451 13.098035 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889409 4.294805 4.493372 4.148696 11.268034 35 H 7.551655 7.062990 6.644057 5.529814 11.009373 36 H 6.067868 4.913156 4.058844 2.554947 9.686198 37 H 10.035473 8.012589 8.053841 3.344276 7.738806 38 H 11.857955 9.953876 9.800540 4.101633 5.628009 39 H 13.965014 12.177804 11.881998 5.842637 3.485584 40 H 12.535094 11.281357 10.550627 4.846351 3.489158 41 H 10.109794 8.807360 8.109426 2.451207 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109476 43 H 4.152504 2.770316 2.082224 5.049821 12.329922 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558145 0.000000 16 C 5.153485 5.059480 3.900182 2.590438 1.483726 17 C 5.908326 5.761675 4.991183 3.821418 2.455346 18 C 6.492115 5.910994 5.304214 4.363910 2.818570 19 C 5.941259 4.987333 4.491116 3.864086 2.422902 20 C 4.984038 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288916 6.184712 5.986744 26 C 11.294783 10.882616 8.483291 7.339634 7.202424 27 C 12.588225 12.072726 9.678473 8.584249 8.376415 28 C 12.910125 12.179153 9.842124 8.843018 8.525799 29 C 11.985289 11.104996 8.839449 7.917171 7.532848 30 C 10.620928 9.802404 7.515882 6.549920 6.205121 31 C 14.307710 13.514888 11.197309 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199851 5.465484 4.172769 2.767811 2.221938 35 H 7.560449 6.962908 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216933 11.001128 8.601454 7.405145 7.374339 39 H 13.435905 13.013462 10.601833 9.482852 9.313170 40 H 12.418660 11.381284 9.209820 8.389557 7.931432 41 H 9.949245 8.987072 6.786371 5.912691 5.499354 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686529 4.607343 3.886696 23 C 4.790082 5.656429 6.386694 6.666194 6.162329 24 C 4.884362 5.635029 6.061658 6.220486 5.790628 25 C 6.137219 6.716034 6.954545 7.133713 6.849806 26 C 7.198870 7.755515 8.104074 8.401471 8.147722 27 C 8.404917 8.860934 9.076033 9.369866 9.204996 28 C 8.695298 9.062517 9.054519 9.247622 9.157037 29 C 7.845680 8.196731 8.046615 8.117308 8.028835 30 C 6.539389 6.989626 6.936534 6.983338 6.796691 31 C 10.057143 10.353662 10.262103 10.457769 10.434412 32 H 5.712755 6.406064 7.117417 6.712063 5.849992 33 H 5.494576 6.094562 5.990100 4.894991 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621164 6.436071 7.254277 7.636087 7.173250 38 H 7.241235 7.862638 8.393978 8.766140 8.459453 39 H 9.260082 9.711638 9.997680 10.355003 10.196827 40 H 8.343289 8.613569 8.285619 8.266370 8.245393 41 H 5.996368 6.431530 6.234583 6.137958 5.939580 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102830 4.351223 4.743596 6.085923 35 H 4.877095 5.313050 6.774164 6.362225 7.073205 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028473 6.063865 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192601 12.176360 11.025963 9.778854 34 H 7.005837 8.283799 8.744252 8.033615 6.708532 35 H 8.162845 9.021105 8.927836 7.947524 6.963021 36 H 6.255248 7.311950 7.287596 6.188078 4.900789 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622697 9.728035 9.736732 8.631438 7.368786 43 H 8.446370 9.647118 9.872859 8.940209 7.632256 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136869 5.622684 6.053737 0.000000 35 H 10.050446 8.158389 6.985636 4.186687 0.000000 36 H 8.601264 6.922395 4.898859 3.975930 5.120999 37 H 6.633200 9.729432 9.759406 5.055986 7.586251 38 H 4.580810 11.775665 11.292004 6.888557 8.508544 39 H 2.671459 14.060661 13.174309 9.059510 9.920880 40 H 2.672927 13.270475 11.201632 8.650060 8.128361 41 H 4.597318 10.792741 8.889344 6.311438 6.307720 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225319 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619242 2.249332 0.000000 39 H 8.315930 4.701400 2.453659 0.000000 40 H 6.497794 6.335632 4.948827 4.293529 0.000000 41 H 4.081660 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872176 10.704142 8.879248 43 H 3.184678 6.905693 8.509048 10.529507 9.356903 41 42 43 41 H 0.000000 42 H 6.531901 0.000000 43 H 6.980858 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429267076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1664 520. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2831 110. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000669 0.000000111 -0.000000222 2 9 0.000000269 0.000001168 -0.000000176 3 9 0.000000710 -0.000000255 0.000000273 4 8 -0.000000415 -0.000000130 -0.000000104 5 1 -0.000000438 -0.000000100 -0.000000069 6 7 0.000000298 -0.000000435 0.000000169 7 7 -0.000000197 -0.000000320 0.000000009 8 7 0.000000080 -0.000000518 0.000000137 9 7 -0.000000096 -0.000000061 -0.000000003 10 7 -0.000000033 0.000000089 0.000000040 11 6 -0.000000065 -0.000000303 0.000000062 12 6 0.000000372 -0.000000586 0.000000227 13 6 0.000000062 -0.000000586 0.000000137 14 6 -0.000000053 -0.000000248 0.000000012 15 6 0.000000277 0.000000135 0.000000064 16 6 0.000000141 0.000000500 -0.000000072 17 6 0.000000353 0.000000755 -0.000000049 18 6 0.000000775 0.000000764 0.000000013 19 6 0.000001007 0.000000343 0.000000181 20 6 0.000000678 0.000000117 0.000000149 21 6 0.000000026 -0.000000184 0.000000045 22 6 -0.000000197 -0.000000077 -0.000000041 23 6 -0.000000711 0.000000171 -0.000000247 24 6 -0.000000372 0.000000039 -0.000000103 25 6 -0.000000304 0.000000062 -0.000000096 26 6 -0.000000575 0.000000161 -0.000000158 27 6 -0.000000469 0.000000264 -0.000000130 28 6 -0.000000174 0.000000075 -0.000000003 29 6 0.000000052 -0.000000092 0.000000105 30 6 0.000000022 -0.000000026 0.000000037 31 6 -0.000000018 -0.000000026 -0.000000239 32 1 -0.000000223 -0.000000169 -0.000000027 33 1 0.000000636 -0.000000708 0.000000323 34 1 -0.000000183 0.000000537 -0.000000163 35 1 0.000000915 0.000000961 0.000000075 36 1 0.000000251 -0.000000393 0.000000155 37 1 -0.000000961 0.000000279 -0.000000321 38 1 -0.000000827 0.000000239 -0.000000281 39 1 -0.000000680 0.000000252 -0.000000261 40 1 0.000000366 -0.000000145 0.000000110 41 1 0.000000232 -0.000000133 0.000000081 42 1 0.000000316 -0.000000710 0.000000237 43 1 -0.000000178 -0.000000818 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000042 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 90 91 130 DE= -2.73D-12 DEPred=-2.02D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00049 0.00272 0.00331 0.00571 0.00867 Eigenvalues --- 0.01281 0.01534 0.01618 0.01669 0.01829 Eigenvalues --- 0.01904 0.01955 0.02038 0.02079 0.02110 Eigenvalues --- 0.02123 0.02170 0.02182 0.02198 0.02209 Eigenvalues --- 0.02225 0.02234 0.02273 0.02300 0.02406 Eigenvalues --- 0.02475 0.02553 0.02583 0.02628 0.02815 Eigenvalues --- 0.02933 0.03853 0.04403 0.05275 0.05715 Eigenvalues --- 0.05869 0.05930 0.06589 0.06709 0.07573 Eigenvalues --- 0.08190 0.08460 0.09289 0.10450 0.12291 Eigenvalues --- 0.13166 0.14418 0.15714 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16378 0.17869 0.19456 0.20485 0.21125 Eigenvalues --- 0.22024 0.22587 0.22711 0.23000 0.23947 Eigenvalues --- 0.24003 0.24201 0.24421 0.24516 0.24986 Eigenvalues --- 0.25107 0.25847 0.26291 0.27091 0.28368 Eigenvalues --- 0.29514 0.30409 0.30817 0.31946 0.32801 Eigenvalues --- 0.33200 0.34377 0.34739 0.34951 0.35135 Eigenvalues --- 0.35274 0.35373 0.35373 0.35449 0.35466 Eigenvalues --- 0.35482 0.35645 0.35697 0.35778 0.35887 Eigenvalues --- 0.35998 0.36240 0.37411 0.41030 0.42547 Eigenvalues --- 0.42734 0.43046 0.45616 0.46119 0.46878 Eigenvalues --- 0.46955 0.48205 0.49051 0.49159 0.49753 Eigenvalues --- 0.51381 0.51732 0.52385 0.53163 0.54178 Eigenvalues --- 0.54695 0.56655 0.57499 0.59535 0.60956 Eigenvalues --- 0.64881 0.69630 1.32527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.01608139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15769 0.84231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 0.00000 -0.00000 2.03989 R36 2.78642 0.00000 -0.00000 0.00000 -0.00000 2.78642 R37 2.64347 0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 3.06644 D55 -2.46765 0.00000 0.00000 -0.00000 0.00000 -2.46765 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 -0.00000 0.00000 -2.55590 D61 2.32004 0.00000 0.00000 -0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 -0.00000 0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 -0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 -0.00000 0.00000 -0.00000 2.73279 D74 -0.24571 0.00000 -0.00000 0.00000 0.00000 -0.24571 D75 -0.12201 0.00000 0.00000 -0.00000 0.00000 -0.12201 D76 2.99480 0.00000 0.00000 -0.00000 0.00000 2.99480 D77 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D78 -1.95503 0.00000 -0.00000 0.00000 0.00000 -1.95503 D79 -2.71493 0.00000 0.00000 -0.00000 0.00000 -2.71493 D80 0.40189 0.00000 0.00000 -0.00000 0.00000 0.40189 D81 0.00800 -0.00000 0.00000 -0.00000 0.00000 0.00800 D82 -3.13544 -0.00000 -0.00000 -0.00000 -0.00000 -3.13544 D83 -3.13828 0.00000 0.00000 0.00000 0.00000 -3.13827 D84 0.00147 0.00000 0.00000 -0.00000 0.00000 0.00147 D85 -3.10036 0.00000 0.00001 -0.00000 0.00001 -3.10034 D86 0.04136 0.00000 0.00001 0.00000 0.00001 0.04138 D87 0.04316 0.00000 0.00001 -0.00000 0.00001 0.04317 D88 -3.09830 0.00000 0.00001 0.00000 0.00001 -3.09829 D89 -3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13969 D90 0.00472 0.00000 0.00000 -0.00000 0.00000 0.00472 D91 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 -0.00000 0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.155283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674429 5.298328 7.287586 2 9 0 -1.138056 7.910583 3.752482 3 9 0 3.818691 9.714058 3.890300 4 8 0 3.131791 5.688419 4.876424 5 1 0 3.392932 5.428575 3.966928 6 7 0 5.362000 7.361405 0.982700 7 7 0 4.546646 5.968697 2.548569 8 7 0 5.013004 7.103284 3.124364 9 7 0 2.002968 7.549958 8.467924 10 7 0 -0.396949 9.351708 15.462531 11 6 0 4.776045 6.175419 1.265680 12 6 0 5.488612 7.918872 2.171542 13 6 0 4.923096 7.276431 4.564227 14 6 0 3.513665 7.003138 5.051567 15 6 0 2.371911 8.053204 4.904684 16 6 0 1.031611 7.535114 4.535062 17 6 0 0.075977 8.370236 4.094188 18 6 0 0.272280 9.802962 4.216035 19 6 0 1.549431 10.217247 4.189914 20 6 0 2.586973 9.407345 4.364592 21 6 0 3.010215 7.632040 6.282843 22 6 0 2.259047 6.940577 7.350212 23 6 0 1.041829 5.497510 8.870146 24 6 0 1.310592 6.747814 9.347475 25 6 0 0.937085 7.290387 10.666671 26 6 0 0.276705 6.508469 11.620251 27 6 0 -0.068648 7.033711 12.852556 28 6 0 0.244921 8.362051 13.155124 29 6 0 0.905569 9.152203 12.211243 30 6 0 1.246223 8.617251 10.980717 31 6 0 -0.110374 8.910295 14.432074 32 1 0 4.511028 5.444717 0.515178 33 1 0 5.902957 8.892663 2.386242 34 1 0 0.828072 6.477929 4.636208 35 1 0 -0.575455 10.420220 4.506589 36 1 0 3.610385 8.438043 6.691617 37 1 0 0.516755 4.688288 9.354604 38 1 0 0.028885 5.475507 11.404426 39 1 0 -0.579955 6.420432 13.585452 40 1 0 1.148388 10.182072 12.446466 41 1 0 1.757919 9.222404 10.243113 42 1 0 5.251697 8.282828 4.804683 43 1 0 5.584099 6.553604 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589864 7.086890 4.046098 4.788924 4.064318 7 N 5.581873 6.126676 4.044489 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677277 5.379110 4.199814 5.166356 10 N 9.356828 11.821646 12.321504 11.744673 12.724113 11 C 6.830275 6.646170 4.508561 3.997275 3.125303 12 C 6.898488 6.812648 2.994237 4.224442 3.717105 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817369 3.214984 17 C 4.710569 1.342356 3.981876 4.140294 4.435286 18 C 5.629580 2.405208 3.562448 5.053947 5.379200 19 C 5.814375 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875366 23 C 1.715912 6.063439 7.091481 4.511563 5.438197 24 C 2.544903 6.217061 6.698502 4.942608 5.918345 25 C 3.991265 7.245472 7.752228 6.396092 7.374556 26 C 4.710633 8.115988 9.087003 7.369071 8.333690 27 C 6.084305 9.204558 10.130040 8.698925 9.670232 28 C 6.771847 9.514522 10.021813 9.166199 10.145847 29 C 6.299675 8.790259 8.834028 8.411506 9.381957 30 C 4.983756 7.644052 7.621980 7.028215 7.998077 31 C 8.202167 10.775400 11.278856 10.592571 11.572157 32 H 7.343925 6.962240 5.486169 4.580628 3.628358 33 H 7.404246 7.239265 2.698342 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247375 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281361 6.152030 38 H 4.437069 8.114406 9.422846 7.231056 8.163050 39 H 6.782660 9.960889 11.144148 9.495265 10.453880 40 H 7.123322 9.272154 8.975385 9.023987 9.976787 41 H 4.913297 7.227436 6.696771 6.570991 7.513781 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303767 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824385 3.323742 3.617466 10.991853 16 C 5.603723 4.330737 4.245944 4.051069 11.169171 17 C 6.216199 5.305017 5.188445 4.849301 11.420428 18 C 6.505451 5.979317 5.563674 5.113694 11.275423 19 C 5.742624 5.452292 4.777918 5.061769 11.472116 20 C 4.829475 4.354601 3.568261 4.541838 11.492221 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040875 9.745073 3.741904 4.827104 27 C 13.057289 11.340518 10.975689 4.876792 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212571 10.805528 10.180396 4.217097 3.508166 30 C 10.884718 9.434445 8.843247 2.833002 4.829710 31 C 14.602451 13.098035 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889409 4.294804 4.493373 4.148696 11.268032 35 H 7.551656 7.062989 6.644056 5.529814 11.009371 36 H 6.067869 4.913156 4.058844 2.554947 9.686199 37 H 10.035473 8.012589 8.053841 3.344276 7.738805 38 H 11.857955 9.953874 9.800537 4.101633 5.628009 39 H 13.965013 12.177803 11.881997 5.842637 3.485584 40 H 12.535095 11.281359 10.550629 4.846352 3.489158 41 H 10.109795 8.807361 8.109429 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109477 43 H 4.152504 2.770317 2.082224 5.049821 12.329922 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558145 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483726 17 C 5.908326 5.761676 4.991183 3.821418 2.455346 18 C 6.492115 5.910995 5.304214 4.363910 2.818570 19 C 5.941259 4.987334 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750667 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294783 10.882615 8.483289 7.339633 7.202426 27 C 12.588225 12.072725 9.678472 8.584249 8.376417 28 C 12.910125 12.179153 9.842124 8.843018 8.525799 29 C 11.985290 11.104998 8.839451 7.917171 7.532845 30 C 10.620928 9.802405 7.515885 6.549921 6.205118 31 C 14.307710 13.514888 11.197309 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199852 5.465485 4.172769 2.767811 2.221938 35 H 7.560449 6.962908 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216932 11.001127 8.601450 7.405144 7.374343 39 H 13.435905 13.013461 10.601830 9.482851 9.313173 40 H 12.418661 11.381286 9.209824 8.389558 7.931429 41 H 9.949246 8.987075 6.786376 5.912693 5.499349 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172699 4.686529 4.607343 3.886696 23 C 4.790082 5.656430 6.386694 6.666195 6.162329 24 C 4.884362 5.635029 6.061658 6.220486 5.790629 25 C 6.137219 6.716034 6.954545 7.133713 6.849806 26 C 7.198875 7.755521 8.104081 8.401476 8.147725 27 C 8.404920 8.860939 9.076039 9.369870 9.204999 28 C 8.695297 9.062515 9.054518 9.247622 9.157036 29 C 7.845675 8.196724 8.046608 8.117302 8.028833 30 C 6.539384 6.989619 6.936526 6.983332 6.796688 31 C 10.057142 10.353660 10.262102 10.457769 10.434411 32 H 5.712755 6.406063 7.117417 6.712063 5.849991 33 H 5.494577 6.094564 5.990101 4.894992 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173251 38 H 7.241243 7.862650 8.393990 8.766148 8.459458 39 H 9.260088 9.711647 9.997689 10.355010 10.196830 40 H 8.343281 8.613557 8.285607 8.266361 8.245388 41 H 5.996359 6.431516 6.234568 6.137947 5.939574 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102829 4.351223 4.743596 6.085923 35 H 4.877095 5.313050 6.774164 6.362226 7.073206 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028473 6.063865 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192600 12.176361 11.025965 9.778856 34 H 7.005841 8.283802 8.744251 8.033611 6.708527 35 H 8.162853 9.021112 8.927835 7.947515 6.963012 36 H 6.255247 7.311950 7.287596 6.188080 4.900791 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728033 9.736732 8.631441 7.368789 43 H 8.446366 9.647115 9.872860 8.940214 7.632261 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136867 5.622684 6.053738 0.000000 35 H 10.050444 8.158388 6.985638 4.186687 0.000000 36 H 8.601264 6.922395 4.898859 3.975930 5.120999 37 H 6.633199 9.729433 9.759406 5.055986 7.586251 38 H 4.580809 11.775665 11.292003 6.888565 8.508558 39 H 2.671459 14.060661 13.174308 9.059515 9.920891 40 H 2.672927 13.270475 11.201634 8.650053 8.128345 41 H 4.597318 10.792741 8.889347 6.311430 6.307702 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225320 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619240 2.249333 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497796 6.335632 4.948827 4.293529 0.000000 41 H 4.081664 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872171 10.704139 8.879252 43 H 3.184678 6.905693 8.509041 10.529501 9.356910 41 42 43 41 H 0.000000 42 H 6.531907 0.000000 43 H 6.980866 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429339681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2763 1238. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000662 0.000000107 -0.000000218 2 9 0.000000279 0.000001165 -0.000000173 3 9 0.000000725 -0.000000246 0.000000280 4 8 -0.000000418 -0.000000126 -0.000000096 5 1 -0.000000431 -0.000000104 -0.000000075 6 7 0.000000284 -0.000000436 0.000000175 7 7 -0.000000178 -0.000000337 0.000000011 8 7 0.000000076 -0.000000518 0.000000135 9 7 -0.000000114 -0.000000072 -0.000000011 10 7 -0.000000014 0.000000065 -0.000000016 11 6 -0.000000054 -0.000000296 0.000000064 12 6 0.000000365 -0.000000580 0.000000213 13 6 0.000000062 -0.000000596 0.000000133 14 6 -0.000000047 -0.000000258 0.000000012 15 6 0.000000270 0.000000143 0.000000066 16 6 0.000000121 0.000000507 -0.000000080 17 6 0.000000364 0.000000783 -0.000000055 18 6 0.000000779 0.000000730 0.000000030 19 6 0.000001000 0.000000347 0.000000175 20 6 0.000000656 0.000000115 0.000000142 21 6 0.000000025 -0.000000189 0.000000051 22 6 -0.000000199 -0.000000067 -0.000000033 23 6 -0.000000703 0.000000176 -0.000000234 24 6 -0.000000379 0.000000054 -0.000000106 25 6 -0.000000303 0.000000062 -0.000000099 26 6 -0.000000609 0.000000183 -0.000000214 27 6 -0.000000541 0.000000172 -0.000000184 28 6 -0.000000154 0.000000050 -0.000000054 29 6 0.000000161 -0.000000055 0.000000045 30 6 0.000000071 -0.000000073 0.000000028 31 6 -0.000000081 0.000000068 -0.000000017 32 1 -0.000000220 -0.000000169 -0.000000024 33 1 0.000000632 -0.000000702 0.000000324 34 1 -0.000000182 0.000000531 -0.000000161 35 1 0.000000919 0.000000962 0.000000066 36 1 0.000000252 -0.000000389 0.000000153 37 1 -0.000000957 0.000000276 -0.000000320 38 1 -0.000000883 0.000000260 -0.000000298 39 1 -0.000000744 0.000000266 -0.000000260 40 1 0.000000418 -0.000000141 0.000000148 41 1 0.000000278 -0.000000149 0.000000111 42 1 0.000000317 -0.000000701 0.000000239 43 1 -0.000000179 -0.000000817 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000378 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 0.000000031 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 90 91 131 DE= -2.73D-11 DEPred=-9.16D-12 R= 2.98D+00 Trust test= 2.98D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00064 0.00257 0.00330 0.00563 0.00865 Eigenvalues --- 0.01281 0.01534 0.01623 0.01666 0.01830 Eigenvalues --- 0.01904 0.01975 0.02043 0.02079 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02200 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02468 0.02552 0.02583 0.02631 0.02857 Eigenvalues --- 0.02940 0.03847 0.04416 0.05270 0.05713 Eigenvalues --- 0.05866 0.05930 0.06581 0.06714 0.07580 Eigenvalues --- 0.08188 0.08467 0.09288 0.10450 0.12296 Eigenvalues --- 0.13168 0.14447 0.15760 0.15797 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16400 0.17869 0.19461 0.20662 0.21127 Eigenvalues --- 0.22034 0.22586 0.22688 0.23013 0.23951 Eigenvalues --- 0.24038 0.24201 0.24440 0.24523 0.24987 Eigenvalues --- 0.25108 0.25852 0.26377 0.27089 0.28370 Eigenvalues --- 0.29498 0.30542 0.30813 0.31980 0.32818 Eigenvalues --- 0.33223 0.34378 0.34767 0.34967 0.35148 Eigenvalues --- 0.35309 0.35372 0.35397 0.35453 0.35472 Eigenvalues --- 0.35486 0.35650 0.35711 0.35772 0.35889 Eigenvalues --- 0.36003 0.36242 0.37492 0.41060 0.42552 Eigenvalues --- 0.42736 0.43403 0.45545 0.46123 0.46901 Eigenvalues --- 0.46939 0.48182 0.49029 0.49156 0.49845 Eigenvalues --- 0.51385 0.51726 0.52383 0.53229 0.54417 Eigenvalues --- 0.54719 0.56696 0.57533 0.59557 0.61213 Eigenvalues --- 0.64887 0.69765 1.32646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.03960006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56493 0.43507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 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3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 0.00000 0.00000 3.13526 D5 -0.80114 0.00000 0.00000 0.00000 0.00000 -0.80114 D6 1.75660 0.00000 0.00000 0.00000 0.00000 1.75660 D7 2.97809 -0.00000 0.00000 0.00000 0.00000 2.97809 D8 -0.00872 0.00000 -0.00000 0.00000 0.00000 -0.00872 D9 3.13346 0.00000 -0.00000 0.00000 0.00000 3.13346 D10 0.00911 -0.00000 0.00000 0.00000 0.00000 0.00911 D11 -3.12448 0.00000 0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D13 3.12697 0.00000 -0.00000 -0.00000 -0.00000 3.12697 D14 0.00468 -0.00000 -0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 0.00000 -0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 0.00000 0.00000 3.12702 D18 -3.13027 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 0.00000 -0.00000 0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 -0.00000 0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 -0.00000 -0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 0.00000 0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 0.00000 0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 0.00000 -0.00000 0.00000 0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 0.00000 -0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 -0.00000 0.00000 0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00472 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13700 -0.00000 -0.00000 0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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=-3.491588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298330 7.287585 2 9 0 -1.138057 7.910579 3.752480 3 9 0 3.818689 9.714058 3.890298 4 8 0 3.131792 5.688420 4.876425 5 1 0 3.392934 5.428575 3.966930 6 7 0 5.362001 7.361405 0.982701 7 7 0 4.546649 5.968697 2.548570 8 7 0 5.013005 7.103285 3.124365 9 7 0 2.002967 7.549959 8.467924 10 7 0 -0.396945 9.351706 15.462533 11 6 0 4.776048 6.175417 1.265682 12 6 0 5.488612 7.918873 2.171543 13 6 0 4.923095 7.276433 4.564228 14 6 0 3.513665 7.003139 5.051567 15 6 0 2.371910 8.053204 4.904683 16 6 0 1.031610 7.535113 4.535061 17 6 0 0.075976 8.370234 4.094186 18 6 0 0.272278 9.802960 4.216032 19 6 0 1.549429 10.217246 4.189911 20 6 0 2.586971 9.407345 4.364590 21 6 0 3.010214 7.632041 6.282842 22 6 0 2.259046 6.940578 7.350212 23 6 0 1.041828 5.497511 8.870145 24 6 0 1.310592 6.747814 9.347475 25 6 0 0.937085 7.290388 10.666671 26 6 0 0.276700 6.508470 11.620249 27 6 0 -0.068652 7.033712 12.852554 28 6 0 0.244923 8.362050 13.155126 29 6 0 0.905576 9.152201 12.211246 30 6 0 1.246229 8.617249 10.980719 31 6 0 -0.110371 8.910293 14.432076 32 1 0 4.511032 5.444714 0.515180 33 1 0 5.902955 8.892665 2.386241 34 1 0 0.828072 6.477928 4.636207 35 1 0 -0.575458 10.420217 4.506586 36 1 0 3.610383 8.438045 6.691616 37 1 0 0.516754 4.688289 9.354603 38 1 0 0.028875 5.475510 11.404422 39 1 0 -0.579962 6.420434 13.585449 40 1 0 1.148400 10.182068 12.446471 41 1 0 1.757928 9.222402 10.243117 42 1 0 5.251695 8.282831 4.804683 43 1 0 5.584099 6.553607 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170707 4.307262 0.981273 0.000000 6 N 7.589864 7.086890 4.046098 4.788924 4.064317 7 N 5.581873 6.126678 4.044489 2.738482 1.906445 8 N 5.633504 6.235528 2.971394 2.934369 2.477741 9 N 2.563391 5.677279 5.379111 4.199814 5.166356 10 N 9.356828 11.821651 12.321506 11.744673 12.724113 11 C 6.830274 6.646171 4.508561 3.997275 3.125302 12 C 6.898488 6.812647 2.994236 4.224442 3.717104 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968258 16 C 3.604553 2.336849 3.596016 2.817369 3.214985 17 C 4.710567 1.342356 3.981876 4.140294 4.435286 18 C 5.629579 2.405208 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700605 2.906752 3.875366 23 C 1.715912 6.063439 7.091481 4.511563 5.438196 24 C 2.544903 6.217062 6.698502 4.942608 5.918345 25 C 3.991265 7.245474 7.752229 6.396092 7.374556 26 C 4.710633 8.115987 9.087003 7.369071 8.333690 27 C 6.084305 9.204557 10.130040 8.698925 9.670231 28 C 6.771847 9.514526 10.021814 9.166199 10.145847 29 C 6.299675 8.790267 8.834031 8.411505 9.381956 30 C 4.983756 7.644059 7.621983 7.028215 7.998077 31 C 8.202167 10.775404 11.278858 10.592571 11.572156 32 H 7.343924 6.962241 5.486170 4.580628 3.628358 33 H 7.404246 7.239264 2.698340 4.914015 4.560559 34 H 3.022842 2.588267 4.469084 2.447070 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085286 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281360 6.152029 38 H 4.437069 8.114401 9.422846 7.231056 8.163050 39 H 6.782660 9.960887 11.144148 9.495265 10.453880 40 H 7.123322 9.272164 8.975388 9.023986 9.976786 41 H 4.913297 7.227446 6.696773 6.570990 7.513781 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824386 3.323742 3.617466 10.991854 16 C 5.603723 4.330739 4.245944 4.051070 11.169173 17 C 6.216199 5.305019 5.188446 4.849303 11.420432 18 C 6.505451 5.979318 5.563674 5.113696 11.275428 19 C 5.742624 5.452293 4.777918 5.061770 11.472120 20 C 4.829475 4.354603 3.568261 4.541838 11.492223 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040875 9.745073 3.741905 4.827104 27 C 13.057289 11.340518 10.975689 4.876792 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212571 10.805527 10.180395 4.217097 3.508166 30 C 10.884718 9.434444 8.843246 2.833002 4.829710 31 C 14.602451 13.098035 12.545062 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889409 4.294806 4.493373 4.148697 11.268034 35 H 7.551656 7.062991 6.644057 5.529816 11.009376 36 H 6.067869 4.913156 4.058844 2.554947 9.686198 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857954 9.953874 9.800538 4.101633 5.628009 39 H 13.965013 12.177803 11.881997 5.842637 3.485584 40 H 12.535095 11.281358 10.550628 4.846352 3.489157 41 H 10.109795 8.807361 8.109428 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109476 43 H 4.152504 2.770316 2.082224 5.049820 12.329920 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558145 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483726 17 C 5.908327 5.761676 4.991183 3.821418 2.455346 18 C 6.492116 5.910995 5.304214 4.363910 2.818570 19 C 5.941260 4.987333 4.491116 3.864086 2.422902 20 C 4.984039 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288915 6.184712 5.986745 26 C 11.294783 10.882615 8.483289 7.339634 7.202426 27 C 12.588225 12.072725 9.678472 8.584249 8.376417 28 C 12.910125 12.179153 9.842123 8.843018 8.525800 29 C 11.985290 11.104997 8.839449 7.917171 7.532848 30 C 10.620928 9.802404 7.515883 6.549921 6.205121 31 C 14.307710 13.514888 11.197308 10.235468 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199853 5.465484 4.172769 2.767811 2.221938 35 H 7.560450 6.962908 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314097 7.004429 5.732026 5.879290 38 H 11.216932 11.001127 8.601451 7.405145 7.374342 39 H 13.435904 13.013461 10.601830 9.482851 9.313172 40 H 12.418661 11.381285 9.209821 8.389558 7.931432 41 H 9.949246 8.987074 6.786373 5.912692 5.499352 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686529 4.607343 3.886697 23 C 4.790082 5.656429 6.386694 6.666195 6.162329 24 C 4.884363 5.635030 6.061659 6.220487 5.790629 25 C 6.137220 6.716036 6.954548 7.133715 6.849807 26 C 7.198874 7.755520 8.104080 8.401475 8.147725 27 C 8.404920 8.860939 9.076039 9.369870 9.204999 28 C 8.695299 9.062519 9.054522 9.247625 9.157038 29 C 7.845679 8.196730 8.046615 8.117308 8.028836 30 C 6.539388 6.989625 6.936533 6.983337 6.796691 31 C 10.057144 10.353664 10.262106 10.457772 10.434414 32 H 5.712756 6.406065 7.117419 6.712064 5.849992 33 H 5.494576 6.094563 5.990100 4.894991 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241240 7.862645 8.393987 8.766146 8.459457 39 H 9.260086 9.711645 9.997688 10.355009 10.196830 40 H 8.343287 8.613566 8.285617 8.266369 8.245392 41 H 5.996365 6.431525 6.234578 6.137955 5.939579 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459854 8.786275 8.610979 9.787373 34 H 2.967343 3.102829 4.351222 4.743596 6.085924 35 H 4.877095 5.313051 6.774164 6.362227 7.073208 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.345999 43 H 3.050944 4.061717 6.028472 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192600 12.176360 11.025964 9.778855 34 H 7.005840 8.283802 8.744253 8.033614 6.708531 35 H 8.162852 9.021112 8.927840 7.947523 6.963020 36 H 6.255248 7.311950 7.287596 6.188079 4.900790 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728033 9.736731 8.631439 7.368787 43 H 8.446367 9.647114 9.872857 8.940210 7.632257 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136869 5.622685 6.053737 0.000000 35 H 10.050449 8.158390 6.985636 4.186687 0.000000 36 H 8.601264 6.922396 4.898859 3.975930 5.120999 37 H 6.633199 9.729432 9.759406 5.055985 7.586251 38 H 4.580809 11.775664 11.292003 6.888562 8.508554 39 H 2.671459 14.060661 13.174308 9.059514 9.920889 40 H 2.672927 13.270476 11.201633 8.650057 8.128357 41 H 4.597317 10.792741 8.889346 6.311435 6.307714 42 H 11.037760 5.196472 2.577770 4.780638 6.213936 43 H 11.225318 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619240 2.249333 0.000000 39 H 8.315929 4.701400 2.453659 0.000000 40 H 6.497795 6.335632 4.948827 4.293529 0.000000 41 H 4.081662 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872173 10.704139 8.879249 43 H 3.184677 6.905692 8.509043 10.529502 9.356905 41 42 43 41 H 0.000000 42 H 6.531904 0.000000 43 H 6.980861 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428975712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2287 1537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1221 346. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000667 0.000000098 -0.000000202 2 9 0.000000277 0.000001172 -0.000000168 3 9 0.000000762 -0.000000235 0.000000276 4 8 -0.000000409 -0.000000122 -0.000000089 5 1 -0.000000435 -0.000000115 -0.000000092 6 7 0.000000292 -0.000000449 0.000000170 7 7 -0.000000224 -0.000000336 0.000000012 8 7 0.000000088 -0.000000525 0.000000128 9 7 -0.000000114 -0.000000093 -0.000000003 10 7 -0.000000006 0.000000043 -0.000000083 11 6 -0.000000071 -0.000000283 0.000000055 12 6 0.000000401 -0.000000573 0.000000220 13 6 0.000000058 -0.000000599 0.000000145 14 6 -0.000000045 -0.000000235 0.000000026 15 6 0.000000245 0.000000100 0.000000042 16 6 0.000000137 0.000000490 -0.000000069 17 6 0.000000382 0.000000809 -0.000000077 18 6 0.000000780 0.000000719 0.000000078 19 6 0.000000906 0.000000405 0.000000168 20 6 0.000000674 0.000000069 0.000000140 21 6 0.000000047 -0.000000194 0.000000056 22 6 -0.000000204 -0.000000046 -0.000000041 23 6 -0.000000703 0.000000175 -0.000000214 24 6 -0.000000379 0.000000069 -0.000000106 25 6 -0.000000304 0.000000050 -0.000000098 26 6 -0.000000534 0.000000162 -0.000000236 27 6 -0.000000513 0.000000036 -0.000000205 28 6 -0.000000142 0.000000035 -0.000000122 29 6 0.000000160 0.000000026 -0.000000068 30 6 0.000000026 -0.000000089 -0.000000021 31 6 -0.000000143 0.000000173 0.000000232 32 1 -0.000000228 -0.000000163 -0.000000022 33 1 0.000000644 -0.000000703 0.000000324 34 1 -0.000000178 0.000000554 -0.000000164 35 1 0.000000935 0.000000958 0.000000051 36 1 0.000000252 -0.000000390 0.000000149 37 1 -0.000000960 0.000000274 -0.000000321 38 1 -0.000000838 0.000000254 -0.000000270 39 1 -0.000000720 0.000000246 -0.000000213 40 1 0.000000375 -0.000000105 0.000000148 41 1 0.000000237 -0.000000134 0.000000103 42 1 0.000000319 -0.000000708 0.000000236 43 1 -0.000000177 -0.000000821 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000039 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 90 91 132 DE= 1.05D-11 DEPred=-3.49D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00051 0.00270 0.00328 0.00570 0.00866 Eigenvalues --- 0.01282 0.01535 0.01619 0.01669 0.01829 Eigenvalues --- 0.01904 0.01960 0.02039 0.02080 0.02110 Eigenvalues --- 0.02123 0.02170 0.02182 0.02198 0.02208 Eigenvalues --- 0.02225 0.02234 0.02273 0.02302 0.02406 Eigenvalues --- 0.02474 0.02553 0.02583 0.02628 0.02827 Eigenvalues --- 0.02935 0.03852 0.04404 0.05274 0.05715 Eigenvalues --- 0.05869 0.05931 0.06588 0.06709 0.07574 Eigenvalues --- 0.08189 0.08462 0.09289 0.10450 0.12292 Eigenvalues --- 0.13167 0.14425 0.15723 0.15800 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16382 0.17868 0.19458 0.20514 0.21125 Eigenvalues --- 0.22025 0.22587 0.22709 0.23003 0.23948 Eigenvalues --- 0.24009 0.24201 0.24424 0.24517 0.24986 Eigenvalues --- 0.25107 0.25849 0.26307 0.27090 0.28368 Eigenvalues --- 0.29512 0.30428 0.30817 0.31950 0.32804 Eigenvalues --- 0.33203 0.34378 0.34744 0.34955 0.35138 Eigenvalues --- 0.35280 0.35373 0.35375 0.35449 0.35466 Eigenvalues --- 0.35482 0.35646 0.35699 0.35778 0.35887 Eigenvalues --- 0.35999 0.36240 0.37416 0.41038 0.42552 Eigenvalues --- 0.42735 0.43089 0.45616 0.46119 0.46862 Eigenvalues --- 0.46936 0.48200 0.49043 0.49161 0.49765 Eigenvalues --- 0.51380 0.51731 0.52385 0.53174 0.54214 Eigenvalues --- 0.54697 0.56659 0.57503 0.59541 0.60992 Eigenvalues --- 0.64880 0.69646 1.32549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.08984011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48434 0.51566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13700 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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=-3.428630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674434 5.298326 7.287587 2 9 0 -1.138056 7.910582 3.752486 3 9 0 3.818691 9.714058 3.890300 4 8 0 3.131792 5.688419 4.876424 5 1 0 3.392932 5.428575 3.966928 6 7 0 5.361997 7.361407 0.982699 7 7 0 4.546643 5.968699 2.548566 8 7 0 5.013003 7.103285 3.124362 9 7 0 2.002970 7.549957 8.467925 10 7 0 -0.396956 9.351710 15.462528 11 6 0 4.776042 6.175421 1.265678 12 6 0 5.488611 7.918873 2.171541 13 6 0 4.923096 7.276430 4.564226 14 6 0 3.513667 7.003137 5.051567 15 6 0 2.371912 8.053204 4.904685 16 6 0 1.031612 7.535113 4.535064 17 6 0 0.075977 8.370235 4.094191 18 6 0 0.272281 9.802961 4.216038 19 6 0 1.549432 10.217247 4.189915 20 6 0 2.586974 9.407344 4.364593 21 6 0 3.010217 7.632039 6.282843 22 6 0 2.259050 6.940576 7.350213 23 6 0 1.041833 5.497509 8.870147 24 6 0 1.310595 6.747813 9.347475 25 6 0 0.937086 7.290387 10.666671 26 6 0 0.276704 6.508469 11.620250 27 6 0 -0.068652 7.033712 12.852554 28 6 0 0.244918 8.362052 13.155123 29 6 0 0.905569 9.152203 12.211242 30 6 0 1.246225 8.617250 10.980717 31 6 0 -0.110379 8.910297 14.432072 32 1 0 4.511022 5.444720 0.515175 33 1 0 5.902958 8.892663 2.386241 34 1 0 0.828073 6.477928 4.636211 35 1 0 -0.575454 10.420219 4.506593 36 1 0 3.610388 8.438042 6.691617 37 1 0 0.516760 4.688287 9.354606 38 1 0 0.028882 5.475508 11.404424 39 1 0 -0.579961 6.420434 13.585449 40 1 0 1.148389 10.182072 12.446466 41 1 0 1.757923 9.222403 10.243114 42 1 0 5.251698 8.282828 4.804682 43 1 0 5.584100 6.553603 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589865 7.086890 4.046097 4.788925 4.064318 7 N 5.581873 6.126674 4.044487 2.738481 1.906445 8 N 5.633504 6.235527 2.971393 2.934369 2.477741 9 N 2.563391 5.677275 5.379110 4.199815 5.166356 10 N 9.356828 11.821639 12.321503 11.744674 12.724114 11 C 6.830275 6.646168 4.508559 3.997275 3.125303 12 C 6.898488 6.812648 2.994237 4.224442 3.717105 13 C 4.677970 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817369 3.214983 17 C 4.710570 1.342356 3.981876 4.140294 4.435285 18 C 5.629581 2.405208 3.562448 5.053947 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042308 4.700604 2.906753 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217059 6.698501 4.942608 5.918345 25 C 3.991265 7.245468 7.752227 6.396092 7.374556 26 C 4.710633 8.115982 9.087002 7.369071 8.333691 27 C 6.084305 9.204551 10.130039 8.698925 9.670232 28 C 6.771847 9.514516 10.021812 9.166200 10.145847 29 C 6.299675 8.790255 8.834027 8.411506 9.381957 30 C 4.983756 7.644049 7.621980 7.028215 7.998077 31 C 8.202167 10.775393 11.278855 10.592572 11.572157 32 H 7.343925 6.962237 5.486167 4.580628 3.628358 33 H 7.404247 7.239267 2.698343 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247376 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671232 8.125254 5.281361 6.152030 38 H 4.437069 8.114400 9.422845 7.231056 8.163050 39 H 6.782661 9.960882 11.144147 9.495266 10.453880 40 H 7.123322 9.272150 8.975384 9.023987 9.976787 41 H 4.913297 7.227435 6.696770 6.570991 7.513781 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149267 0.000000 10 N 15.709624 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980077 3.824384 3.323742 3.617465 10.991851 16 C 5.603723 4.330736 4.245943 4.051068 11.169167 17 C 6.216198 5.305015 5.188444 4.849299 11.420422 18 C 6.505450 5.979314 5.563673 5.113693 11.275418 19 C 5.742622 5.452289 4.777917 5.061768 11.472113 20 C 4.829474 4.354600 3.568260 4.541837 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040876 9.745074 3.741904 4.827104 27 C 13.057289 11.340518 10.975690 4.876792 3.506118 28 C 13.242118 11.693247 11.177446 5.071496 2.591436 29 C 12.212571 10.805527 10.180397 4.217097 3.508166 30 C 10.884718 9.434444 8.843247 2.833002 4.829711 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889410 4.294803 4.493373 4.148694 11.268028 35 H 7.551655 7.062987 6.644056 5.529813 11.009364 36 H 6.067868 4.913155 4.058844 2.554948 9.686200 37 H 10.035473 8.012589 8.053841 3.344276 7.738806 38 H 11.857955 9.953875 9.800538 4.101633 5.628009 39 H 13.965014 12.177804 11.881998 5.842637 3.485584 40 H 12.535095 11.281358 10.550630 4.846352 3.489158 41 H 10.109794 8.807361 8.109429 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770317 2.082225 5.049823 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558145 0.000000 16 C 5.153484 5.059482 3.900182 2.590438 1.483726 17 C 5.908324 5.761676 4.991183 3.821418 2.455346 18 C 6.492113 5.910995 5.304213 4.363909 2.818570 19 C 5.941256 4.987333 4.491116 3.864086 2.422902 20 C 4.984036 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288917 6.184712 5.986743 26 C 11.294783 10.882616 8.483290 7.339634 7.202424 27 C 12.588225 12.072726 9.678473 8.584249 8.376415 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985289 11.104998 8.839452 7.917172 7.532844 30 C 10.620928 9.802405 7.515886 6.549921 6.205117 31 C 14.307710 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899207 5.536043 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199851 5.465486 4.172769 2.767811 2.221938 35 H 7.560446 6.962908 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216932 11.001128 8.601452 7.405145 7.374341 39 H 13.435905 13.013461 10.601832 9.482851 9.313171 40 H 12.418660 11.381286 9.209825 8.389558 7.931427 41 H 9.949245 8.987075 6.786376 5.912693 5.499348 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884360 5.635028 6.061657 6.220486 5.790628 25 C 6.137216 6.716031 6.954543 7.133711 6.849805 26 C 7.198871 7.755516 8.104077 8.401473 8.147723 27 C 8.404916 8.860933 9.076034 9.369866 9.204997 28 C 8.695293 9.062511 9.054514 9.247619 9.157034 29 C 7.845673 8.196720 8.046604 8.117300 8.028831 30 C 6.539382 6.989616 6.936524 6.983331 6.796687 31 C 10.057138 10.353655 10.262097 10.457765 10.434409 32 H 5.712753 6.406061 7.117413 6.712059 5.849989 33 H 5.494579 6.094565 5.990103 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621163 6.436070 7.254278 7.636088 7.173251 38 H 7.241240 7.862645 8.393986 8.766145 8.459456 39 H 9.260083 9.711641 9.997684 10.355006 10.196828 40 H 8.343279 8.613554 8.285604 8.266359 8.245386 41 H 5.996358 6.431515 6.234567 6.137947 5.939574 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610980 9.787374 34 H 2.967343 3.102828 4.351222 4.743594 6.085920 35 H 4.877095 5.313051 6.774164 6.362224 7.073202 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853525 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050944 4.061718 6.028473 6.063866 7.327120 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072762 12.192601 12.176362 11.025965 9.778856 34 H 7.005837 8.283798 8.744247 8.033608 6.708525 35 H 8.162848 9.021106 8.927830 7.947511 6.963009 36 H 6.255248 7.311951 7.287597 6.188080 4.900792 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728035 9.736734 8.631442 7.368790 43 H 8.446369 9.647118 9.872863 8.940216 7.632263 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136863 5.622683 6.053740 0.000000 35 H 10.050438 8.158385 6.985639 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121000 37 H 6.633200 9.729432 9.759407 5.055985 7.586252 38 H 4.580810 11.775665 11.292004 6.888561 8.508553 39 H 2.671459 14.060661 13.174309 9.059510 9.920884 40 H 2.672927 13.270474 11.201635 8.650050 8.128342 41 H 4.597318 10.792740 8.889347 6.311428 6.307701 42 H 11.037763 5.196472 2.577769 4.780638 6.213936 43 H 11.225324 4.789995 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619240 2.249333 0.000000 39 H 8.315930 4.701401 2.453659 0.000000 40 H 6.497797 6.335632 4.948827 4.293529 0.000000 41 H 4.081664 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872173 10.704141 8.879253 43 H 3.184678 6.905693 8.509044 10.529505 9.356912 41 42 43 41 H 0.000000 42 H 6.531907 0.000000 43 H 6.980867 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430357231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2109 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2416 1992. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000676 0.000000122 -0.000000210 2 9 0.000000292 0.000001173 -0.000000174 3 9 0.000000778 -0.000000238 0.000000258 4 8 -0.000000416 -0.000000113 -0.000000089 5 1 -0.000000427 -0.000000122 -0.000000089 6 7 0.000000294 -0.000000443 0.000000185 7 7 -0.000000172 -0.000000340 0.000000010 8 7 0.000000090 -0.000000495 0.000000145 9 7 -0.000000077 -0.000000076 -0.000000020 10 7 -0.000000004 0.000000068 0.000000021 11 6 -0.000000048 -0.000000327 0.000000047 12 6 0.000000344 -0.000000556 0.000000213 13 6 0.000000044 -0.000000593 0.000000126 14 6 -0.000000060 -0.000000245 0.000000044 15 6 0.000000263 0.000000103 0.000000062 16 6 0.000000110 0.000000506 -0.000000071 17 6 0.000000382 0.000000788 -0.000000067 18 6 0.000000792 0.000000750 0.000000051 19 6 0.000000874 0.000000369 0.000000158 20 6 0.000000674 0.000000081 0.000000178 21 6 0.000000040 -0.000000192 0.000000056 22 6 -0.000000210 -0.000000056 -0.000000046 23 6 -0.000000714 0.000000156 -0.000000239 24 6 -0.000000383 0.000000046 -0.000000120 25 6 -0.000000315 0.000000060 -0.000000094 26 6 -0.000000606 0.000000177 -0.000000168 27 6 -0.000000495 0.000000251 -0.000000149 28 6 -0.000000155 0.000000070 -0.000000020 29 6 0.000000095 -0.000000097 0.000000109 30 6 0.000000043 -0.000000032 0.000000053 31 6 -0.000000047 0.000000001 -0.000000197 32 1 -0.000000210 -0.000000177 -0.000000025 33 1 0.000000628 -0.000000701 0.000000324 34 1 -0.000000175 0.000000547 -0.000000166 35 1 0.000000939 0.000000951 0.000000049 36 1 0.000000250 -0.000000390 0.000000150 37 1 -0.000000962 0.000000275 -0.000000318 38 1 -0.000000869 0.000000253 -0.000000296 39 1 -0.000000717 0.000000266 -0.000000272 40 1 0.000000406 -0.000000160 0.000000132 41 1 0.000000264 -0.000000141 0.000000096 42 1 0.000000320 -0.000000703 0.000000239 43 1 -0.000000184 -0.000000815 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000026 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 90 91 133 DE= 1.82D-11 DEPred=-3.43D-12 R=-5.31D+00 Trust test=-5.31D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00059 0.00262 0.00333 0.00565 0.00866 Eigenvalues --- 0.01281 0.01534 0.01622 0.01666 0.01830 Eigenvalues --- 0.01904 0.01968 0.02041 0.02079 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02200 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02469 0.02552 0.02584 0.02631 0.02840 Eigenvalues --- 0.02935 0.03848 0.04412 0.05273 0.05714 Eigenvalues --- 0.05868 0.05930 0.06583 0.06713 0.07578 Eigenvalues --- 0.08189 0.08463 0.09288 0.10450 0.12294 Eigenvalues --- 0.13167 0.14436 0.15747 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16393 0.17871 0.19459 0.20623 0.21126 Eigenvalues --- 0.22031 0.22586 0.22695 0.23010 0.23951 Eigenvalues --- 0.24029 0.24201 0.24438 0.24519 0.24987 Eigenvalues --- 0.25108 0.25851 0.26360 0.27090 0.28370 Eigenvalues --- 0.29504 0.30514 0.30814 0.31972 0.32816 Eigenvalues --- 0.33216 0.34378 0.34766 0.34965 0.35146 Eigenvalues --- 0.35302 0.35372 0.35390 0.35452 0.35469 Eigenvalues --- 0.35484 0.35649 0.35705 0.35773 0.35888 Eigenvalues --- 0.36001 0.36241 0.37486 0.41051 0.42552 Eigenvalues --- 0.42736 0.43299 0.45574 0.46122 0.46896 Eigenvalues --- 0.46950 0.48195 0.49040 0.49163 0.49829 Eigenvalues --- 0.51385 0.51731 0.52384 0.53233 0.54370 Eigenvalues --- 0.54707 0.56696 0.57512 0.59550 0.61120 Eigenvalues --- 0.64887 0.69746 1.32603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.48965330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80026 0.19974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00472 D91 0.00178 -0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13700 0.00000 -0.00000 0.00000 0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.123805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674413 5.298336 7.287580 2 9 0 -1.138057 7.910577 3.752464 3 9 0 3.818686 9.714060 3.890296 4 8 0 3.131789 5.688422 4.876426 5 1 0 3.392937 5.428575 3.966933 6 7 0 5.362010 7.361400 0.982707 7 7 0 4.546658 5.968693 2.548577 8 7 0 5.013008 7.103285 3.124370 9 7 0 2.002961 7.549962 8.467923 10 7 0 -0.396924 9.351697 15.462544 11 6 0 4.776061 6.175411 1.265689 12 6 0 5.488615 7.918872 2.171548 13 6 0 4.923093 7.276436 4.564233 14 6 0 3.513661 7.003142 5.051568 15 6 0 2.371905 8.053206 4.904679 16 6 0 1.031608 7.535113 4.535052 17 6 0 0.075974 8.370233 4.094173 18 6 0 0.272274 9.802959 4.216019 19 6 0 1.549425 10.217247 4.189902 20 6 0 2.586968 9.407346 4.364585 21 6 0 3.010206 7.632045 6.282841 22 6 0 2.259036 6.940583 7.350209 23 6 0 1.041815 5.497516 8.870141 24 6 0 1.310584 6.747818 9.347473 25 6 0 0.937083 7.290388 10.666672 26 6 0 0.276702 6.508470 11.620251 27 6 0 -0.068644 7.033709 12.852559 28 6 0 0.244933 8.362047 13.155132 29 6 0 0.905581 9.152199 12.211251 30 6 0 1.246228 8.617249 10.980721 31 6 0 -0.110355 8.910287 14.432085 32 1 0 4.511051 5.444705 0.515188 33 1 0 5.902954 8.892666 2.386245 34 1 0 0.828070 6.477928 4.636199 35 1 0 -0.575463 10.420216 4.506569 36 1 0 3.610373 8.438050 6.691615 37 1 0 0.516740 4.688295 9.354598 38 1 0 0.028876 5.475510 11.404423 39 1 0 -0.579952 6.420430 13.585454 40 1 0 1.148406 10.182065 12.446477 41 1 0 1.757925 9.222403 10.243118 42 1 0 5.251691 8.282835 4.804687 43 1 0 5.584095 6.553612 5.049825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170709 4.307263 0.981273 0.000000 6 N 7.589863 7.086890 4.046100 4.788923 4.064316 7 N 5.581874 6.126682 4.044493 2.738482 1.906445 8 N 5.633504 6.235529 2.971396 2.934369 2.477740 9 N 2.563391 5.677288 5.379112 4.199814 5.166356 10 N 9.356828 11.821679 12.321510 11.744671 12.724112 11 C 6.830274 6.646175 4.508565 3.997275 3.125302 12 C 6.898487 6.812645 2.994237 4.224441 3.717103 13 C 4.677972 6.148060 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708641 3.696996 2.424992 2.484034 2.968259 16 C 3.604550 2.336849 3.596015 2.817369 3.214987 17 C 4.710563 1.342356 3.981875 4.140294 4.435289 18 C 5.629574 2.405208 3.562448 5.053947 5.379202 19 C 5.814371 3.568562 2.343610 4.846178 5.136110 20 C 5.124512 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042311 4.700605 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217072 6.698504 4.942607 5.918345 25 C 3.991265 7.245489 7.752231 6.396091 7.374556 26 C 4.710633 8.116005 9.087006 7.369069 8.333690 27 C 6.084305 9.204579 10.130044 8.698924 9.670230 28 C 6.771847 9.514549 10.021818 9.166198 10.145846 29 C 6.299675 8.790288 8.834034 8.411505 9.381956 30 C 4.983756 7.644077 7.621986 7.028214 7.998077 31 C 8.202167 10.775430 11.278862 10.592570 11.572155 32 H 7.343924 6.962248 5.486175 4.580628 3.628357 33 H 7.404245 7.239260 2.698338 4.914013 4.560557 34 H 3.022839 2.588267 4.469083 2.447070 2.850894 35 H 6.247369 2.680201 4.492994 6.022490 6.399679 36 H 3.736432 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671234 8.125255 5.281360 6.152029 38 H 4.437069 8.114417 9.422848 7.231054 8.163049 39 H 6.782660 9.960910 11.144152 9.495264 10.453879 40 H 7.123322 9.272186 8.975392 9.023985 9.976786 41 H 4.913297 7.227461 6.696776 6.570990 7.513781 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235669 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606271 13 C 3.609320 2.432028 1.453021 4.882703 12.303759 14 C 4.483344 2.898642 2.443801 3.775276 11.366478 15 C 4.980078 3.824389 3.323743 3.617470 10.991862 16 C 5.603723 4.330743 4.245945 4.051077 11.169188 17 C 6.216200 5.305024 5.188447 4.849311 11.420454 18 C 6.505453 5.979324 5.563676 5.113704 11.275451 19 C 5.742626 5.452298 4.777920 5.061776 11.472137 20 C 4.829477 4.354607 3.568263 4.541842 11.492233 21 C 5.804795 4.367167 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184212 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575225 2.457228 5.387853 26 C 11.821387 10.040874 9.745070 3.741904 4.827104 27 C 13.057288 11.340516 10.975686 4.876792 3.506118 28 C 13.242118 11.693245 11.177442 5.071496 2.591436 29 C 12.212572 10.805527 10.180393 4.217097 3.508166 30 C 10.884719 9.434444 8.843244 2.833002 4.829710 31 C 14.602451 13.098034 12.545059 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210375 33 H 2.146465 3.227306 2.130426 7.348442 14.522010 34 H 5.889408 4.294808 4.493373 4.148703 11.268049 35 H 7.551658 7.062996 6.644059 5.529825 11.009405 36 H 6.067869 4.913157 4.058844 2.554945 9.686195 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857953 9.953873 9.800535 4.101633 5.628009 39 H 13.965012 12.177801 11.881994 5.842637 3.485584 40 H 12.535096 11.281358 10.550626 4.846352 3.489157 41 H 10.109796 8.807361 8.109427 2.451208 5.648230 42 H 3.933032 3.307923 2.066826 4.950823 12.109469 43 H 4.152504 2.770315 2.082224 5.049815 12.329907 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748507 4.147521 2.688463 1.558145 0.000000 16 C 5.153490 5.059480 3.900182 2.590438 1.483726 17 C 5.908332 5.761675 4.991183 3.821418 2.455346 18 C 6.492122 5.910994 5.304214 4.363910 2.818570 19 C 5.941265 4.987333 4.491116 3.864086 2.422902 20 C 4.984043 3.929952 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471401 1.576114 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498930 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385774 6.017395 4.834619 4.750670 25 C 10.215645 9.658083 7.288912 6.184712 5.986749 26 C 11.294783 10.882613 8.483285 7.339633 7.202430 27 C 12.588224 12.072723 9.678466 8.584248 8.376423 28 C 12.910125 12.179151 9.842118 8.843017 8.525806 29 C 11.985291 11.104996 8.839444 7.917170 7.532854 30 C 10.620929 9.802403 7.515879 6.549920 6.205126 31 C 14.307710 13.514886 11.197302 10.235467 9.882695 32 H 1.080469 3.133793 4.463158 4.899209 5.536049 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199854 5.465482 4.172769 2.767811 2.221938 35 H 7.560455 6.962908 6.334098 5.356711 3.801080 36 H 5.993249 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216931 11.001125 8.601447 7.405144 7.374346 39 H 13.435904 13.013458 10.601825 9.482850 9.313178 40 H 12.418662 11.381284 9.209816 8.389557 7.931438 41 H 9.949248 8.987073 6.786370 5.912692 5.499357 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734287 4.059666 3.632842 2.647740 22 C 3.128123 4.172701 4.686531 4.607344 3.886697 23 C 4.790084 5.656432 6.386696 6.666195 6.162329 24 C 4.884369 5.635038 6.061666 6.220492 5.790632 25 C 6.137229 6.716049 6.954560 7.133723 6.849812 26 C 7.198884 7.755534 8.104094 8.401485 8.147730 27 C 8.404932 8.860956 9.076056 9.369882 9.205006 28 C 8.695312 9.062537 9.054541 9.247638 9.157046 29 C 7.845691 8.196747 8.046633 8.117321 8.028844 30 C 6.539398 6.989639 6.936548 6.983348 6.796698 31 C 10.057158 10.353685 10.262128 10.457788 10.434422 32 H 5.712761 6.406071 7.117426 6.712071 5.849998 33 H 5.494573 6.094559 5.990096 4.894988 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374295 3.697515 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173251 38 H 7.241249 7.862658 8.393998 8.766154 8.459461 39 H 9.260098 9.711663 9.997705 10.355021 10.196837 40 H 8.343299 8.613584 8.285636 8.266383 8.245401 41 H 5.996374 6.431538 6.234591 6.137965 5.939585 42 H 4.294286 5.224989 5.239456 4.222165 2.925571 43 H 4.685454 5.878162 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348449 7.350288 9.046746 9.484215 10.919359 33 H 5.014042 6.459853 8.786274 8.610977 9.787371 34 H 2.967344 3.102832 4.351225 4.743603 6.085933 35 H 4.877095 5.313052 6.774166 6.362235 7.073223 36 H 1.084869 2.121854 4.471040 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345996 43 H 3.050943 4.061716 6.028471 6.063859 7.327109 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255537 13.655725 12.788385 11.412777 33 H 11.072758 12.192597 12.176357 11.025962 9.778853 34 H 7.005850 8.283814 8.744265 8.033626 6.708541 35 H 8.162868 9.021133 8.927863 7.947545 6.963038 36 H 6.255246 7.311947 7.287593 6.188076 4.900788 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728028 9.736726 8.631434 7.368783 43 H 8.446358 9.647104 9.872846 8.940200 7.632249 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136883 5.622688 6.053734 0.000000 35 H 10.050476 8.158398 6.985633 4.186687 0.000000 36 H 8.601261 6.922397 4.898858 3.975931 5.120999 37 H 6.633199 9.729432 9.759405 5.055987 7.586252 38 H 4.580809 11.775664 11.292000 6.888571 8.508568 39 H 2.671459 14.060661 13.174305 9.059526 9.920911 40 H 2.672927 13.270479 11.201631 8.650069 8.128381 41 H 4.597317 10.792744 8.889344 6.311444 6.307729 42 H 11.037754 5.196472 2.577770 4.780638 6.213936 43 H 11.225305 4.789993 3.559143 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315927 4.701400 2.453659 0.000000 40 H 6.497792 6.335632 4.948827 4.293529 0.000000 41 H 4.081660 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872169 10.704134 8.879244 43 H 3.184676 6.905691 8.509035 10.529491 9.356894 41 42 43 41 H 0.000000 42 H 6.531900 0.000000 43 H 6.980854 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183526 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425446266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000016 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2243 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2848 1708. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000681 0.000000074 -0.000000167 2 9 0.000000304 0.000001171 -0.000000149 3 9 0.000000762 -0.000000235 0.000000266 4 8 -0.000000392 -0.000000124 -0.000000096 5 1 -0.000000448 -0.000000107 -0.000000085 6 7 0.000000316 -0.000000387 0.000000125 7 7 -0.000000196 -0.000000282 0.000000081 8 7 0.000000049 -0.000000562 0.000000007 9 7 -0.000000137 -0.000000039 0.000000019 10 7 -0.000000053 0.000000083 -0.000000016 11 6 -0.000000098 -0.000000294 0.000000100 12 6 0.000000397 -0.000000620 0.000000325 13 6 0.000000093 -0.000000612 0.000000136 14 6 -0.000000013 -0.000000277 0.000000010 15 6 0.000000285 0.000000127 0.000000072 16 6 0.000000124 0.000000478 -0.000000086 17 6 0.000000314 0.000000872 -0.000000104 18 6 0.000000813 0.000000708 0.000000074 19 6 0.000000905 0.000000359 0.000000172 20 6 0.000000631 0.000000131 0.000000124 21 6 0.000000058 -0.000000180 0.000000026 22 6 -0.000000197 -0.000000082 -0.000000040 23 6 -0.000000689 0.000000182 -0.000000215 24 6 -0.000000383 0.000000006 -0.000000133 25 6 -0.000000292 0.000000056 -0.000000097 26 6 -0.000000575 0.000000152 -0.000000212 27 6 -0.000000531 0.000000127 -0.000000188 28 6 -0.000000177 0.000000044 -0.000000064 29 6 0.000000140 -0.000000011 0.000000013 30 6 0.000000064 -0.000000075 -0.000000003 31 6 -0.000000059 0.000000084 0.000000038 32 1 -0.000000242 -0.000000166 -0.000000041 33 1 0.000000640 -0.000000714 0.000000307 34 1 -0.000000184 0.000000517 -0.000000153 35 1 0.000000941 0.000000952 0.000000062 36 1 0.000000254 -0.000000381 0.000000154 37 1 -0.000000949 0.000000291 -0.000000336 38 1 -0.000000849 0.000000260 -0.000000283 39 1 -0.000000727 0.000000257 -0.000000245 40 1 0.000000388 -0.000000121 0.000000138 41 1 0.000000260 -0.000000139 0.000000101 42 1 0.000000315 -0.000000713 0.000000235 43 1 -0.000000180 -0.000000812 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000035 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 90 91 134 DE= -2.32D-11 DEPred=-4.12D-12 R= 5.62D+00 Trust test= 5.62D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00057 0.00266 0.00328 0.00570 0.00865 Eigenvalues --- 0.01281 0.01535 0.01621 0.01668 0.01830 Eigenvalues --- 0.01904 0.01969 0.02040 0.02080 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02405 Eigenvalues --- 0.02473 0.02553 0.02583 0.02629 0.02843 Eigenvalues --- 0.02941 0.03850 0.04409 0.05272 0.05716 Eigenvalues --- 0.05867 0.05932 0.06587 0.06713 0.07576 Eigenvalues --- 0.08189 0.08462 0.09288 0.10451 0.12294 Eigenvalues --- 0.13168 0.14431 0.15737 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16388 0.17868 0.19459 0.20574 0.21127 Eigenvalues --- 0.22028 0.22588 0.22701 0.23007 0.23949 Eigenvalues --- 0.24018 0.24200 0.24430 0.24518 0.24987 Eigenvalues --- 0.25108 0.25850 0.26343 0.27090 0.28369 Eigenvalues --- 0.29505 0.30477 0.30813 0.31962 0.32815 Eigenvalues --- 0.33210 0.34378 0.34756 0.34960 0.35142 Eigenvalues --- 0.35291 0.35373 0.35382 0.35450 0.35468 Eigenvalues --- 0.35483 0.35648 0.35702 0.35776 0.35887 Eigenvalues --- 0.36000 0.36241 0.37451 0.41046 0.42552 Eigenvalues --- 0.42735 0.43209 0.45603 0.46121 0.46883 Eigenvalues --- 0.46940 0.48200 0.49042 0.49164 0.49789 Eigenvalues --- 0.51385 0.51732 0.52384 0.53190 0.54299 Eigenvalues --- 0.54701 0.56665 0.57506 0.59546 0.61059 Eigenvalues --- 0.64885 0.69709 1.32575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.72667872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.66252319D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 -0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A31 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A34 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A36 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A37 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 -0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 0.00000 0.00000 -0.00000 -0.00000 2.15606 A41 2.05887 0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A43 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A44 2.18784 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2.10002 A63 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 -0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 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D23 2.23417 0.00000 0.00000 0.00001 0.00001 2.23418 D24 0.08249 0.00000 0.00000 0.00001 0.00001 0.08251 D25 -1.98994 0.00000 0.00000 0.00001 0.00001 -1.98993 D26 -0.00917 -0.00000 0.00000 0.00000 0.00000 -0.00917 D27 -3.12878 -0.00000 0.00000 0.00000 0.00000 -3.12877 D28 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D29 -3.13918 0.00000 0.00000 0.00001 0.00001 -3.13917 D30 1.14013 0.00000 0.00000 0.00000 0.00000 1.14014 D31 -1.37352 0.00000 0.00000 0.00000 0.00000 -1.37351 D32 -2.68109 0.00000 0.00000 0.00000 0.00000 -2.68108 D33 -3.03255 -0.00000 0.00000 0.00000 0.00000 -3.03255 D34 0.73698 0.00000 0.00000 0.00000 0.00000 0.73698 D35 -0.57059 0.00000 0.00000 0.00000 0.00000 -0.57058 D36 -0.93417 0.00000 0.00000 0.00000 0.00000 -0.93417 D37 2.83536 0.00000 0.00000 0.00000 0.00000 2.83537 D38 1.52779 0.00000 0.00000 0.00000 0.00000 1.52780 D39 -0.04784 0.00000 0.00000 0.00000 0.00000 -0.04783 D40 -2.56729 0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 -0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35269 0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06644 -0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20000 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 0.00002 0.00002 -0.12200 D76 2.99479 0.00000 0.00000 0.00002 0.00002 2.99482 D77 1.21133 0.00000 0.00000 0.00002 0.00002 1.21135 D78 -1.95504 0.00000 0.00000 0.00002 0.00002 -1.95502 D79 -2.71493 0.00000 0.00000 0.00002 0.00002 -2.71491 D80 0.40188 0.00000 0.00000 0.00002 0.00002 0.40190 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 -0.00001 -0.00001 -3.13545 D83 -3.13827 0.00000 0.00000 0.00001 0.00001 -3.13827 D84 0.00147 -0.00000 0.00000 0.00000 0.00000 0.00147 D85 -3.10034 -0.00000 0.00000 0.00005 0.00005 -3.10029 D86 0.04138 0.00000 0.00000 0.00006 0.00006 0.04143 D87 0.04317 0.00000 0.00000 0.00006 0.00006 0.04323 D88 -3.09829 0.00000 0.00000 0.00006 0.00006 -3.09823 D89 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 D90 0.00472 0.00000 0.00000 0.00001 0.00001 0.00473 D91 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 -0.00000 0.00000 0.00001 0.00001 -3.13699 D93 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D94 -0.00084 -0.00000 0.00000 -0.00001 -0.00001 -0.00085 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.288269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674441 5.298319 7.287590 2 9 0 -1.138050 7.910622 3.752512 3 9 0 3.818715 9.714051 3.890311 4 8 0 3.131783 5.688413 4.876418 5 1 0 3.392912 5.428573 3.966917 6 7 0 5.361986 7.361406 0.982691 7 7 0 4.546618 5.968698 2.548552 8 7 0 5.012997 7.103273 3.124354 9 7 0 2.002980 7.549949 8.467927 10 7 0 -0.396999 9.351724 15.462506 11 6 0 4.776014 6.175427 1.265664 12 6 0 5.488613 7.918861 2.171537 13 6 0 4.923100 7.276410 4.564219 14 6 0 3.513670 7.003127 5.051566 15 6 0 2.371925 8.053205 4.904694 16 6 0 1.031618 7.535129 4.535077 17 6 0 0.075989 8.370262 4.094212 18 6 0 0.272306 9.802985 4.216064 19 6 0 1.549461 10.217260 4.189937 20 6 0 2.586997 9.407347 4.364607 21 6 0 3.010232 7.632028 6.282847 22 6 0 2.259060 6.940567 7.350216 23 6 0 1.041838 5.497503 8.870149 24 6 0 1.310602 6.747806 9.347477 25 6 0 0.937089 7.290383 10.666670 26 6 0 0.276762 6.508447 11.620273 27 6 0 -0.068605 7.033694 12.852572 28 6 0 0.244899 8.362057 13.155112 29 6 0 0.905496 9.152225 12.211209 30 6 0 1.246164 8.617268 10.980688 31 6 0 -0.110411 8.910306 14.432055 32 1 0 4.510980 5.444736 0.515157 33 1 0 5.902975 8.892643 2.386242 34 1 0 0.828069 6.477946 4.636221 35 1 0 -0.575421 10.420250 4.506625 36 1 0 3.610412 8.438023 6.691622 37 1 0 0.516758 4.688284 9.354605 38 1 0 0.028997 5.475467 11.404471 39 1 0 -0.579870 6.420402 13.585485 40 1 0 1.148265 10.182111 12.446410 41 1 0 1.757821 9.222434 10.243068 42 1 0 5.251713 8.282802 4.804680 43 1 0 5.584099 6.553573 5.049797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218334 0.000000 3 F 5.969766 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170701 4.307260 0.981273 0.000000 6 N 7.589866 7.086890 4.046094 4.788927 4.064321 7 N 5.581872 6.126666 4.044481 2.738481 1.906445 8 N 5.633503 6.235526 2.971390 2.934370 2.477743 9 N 2.563391 5.677261 5.379107 4.199816 5.166356 10 N 9.356828 11.821586 12.321495 11.744676 12.724115 11 C 6.830275 6.646162 4.508553 3.997276 3.125304 12 C 6.898489 6.812652 2.994236 4.224444 3.717107 13 C 4.677967 6.148060 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708649 3.696996 2.424991 2.484034 2.968254 16 C 3.604562 2.336849 3.596016 2.817369 3.214980 17 C 4.710578 1.342356 3.981876 4.140294 4.435281 18 C 5.629589 2.405208 3.562448 5.053947 5.379195 19 C 5.814383 3.568563 2.343610 4.846179 5.136104 20 C 5.124519 4.060889 1.355047 3.793311 4.079006 21 C 2.870547 4.867079 3.273025 2.402177 3.219501 22 C 1.744329 5.042305 4.700604 2.906753 3.875365 23 C 1.715912 6.063437 7.091481 4.511563 5.438196 24 C 2.544903 6.217047 6.698499 4.942609 5.918346 25 C 3.991264 7.245445 7.752224 6.396093 7.374557 26 C 4.710633 8.116000 9.087004 7.369070 8.333689 27 C 6.084305 9.204553 10.130039 8.698925 9.670231 28 C 6.771846 9.514475 10.021806 9.166202 10.145848 29 C 6.299674 8.790177 8.834016 8.411510 9.381960 30 C 4.983756 7.643975 7.621968 7.028219 7.998080 31 C 8.202167 10.775345 11.278848 10.592574 11.572158 32 H 7.343925 6.962227 5.486160 4.580629 3.628359 33 H 7.404248 7.239275 2.698347 4.914018 4.560563 34 H 3.022850 2.588267 4.469085 2.447070 2.850889 35 H 6.247386 2.680200 4.492994 6.022491 6.399671 36 H 3.736429 5.609315 3.085285 3.329326 4.065478 37 H 2.446410 6.671229 8.125254 5.281361 6.152030 38 H 4.437069 8.114459 9.422853 7.231051 8.163047 39 H 6.782660 9.960908 11.144150 9.495264 10.453879 40 H 7.123322 9.272042 8.975367 9.023993 9.976791 41 H 4.913297 7.227326 6.696752 6.570997 7.513785 42 H 5.279096 6.486497 2.222167 3.351135 3.507650 43 H 4.676410 6.979386 3.801264 2.606226 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149268 0.000000 10 N 15.709626 14.235675 13.658463 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206266 14.606279 13 C 3.609320 2.432028 1.453021 4.882710 12.303782 14 C 4.483345 2.898638 2.443800 3.775278 11.366482 15 C 4.980077 3.824378 3.323740 3.617460 10.991837 16 C 5.603723 4.330729 4.245942 4.051058 11.169139 17 C 6.216198 5.305007 5.188442 4.849288 11.420381 18 C 6.505447 5.979305 5.563670 5.113682 11.275375 19 C 5.742619 5.452281 4.777914 5.061760 11.472082 20 C 4.829471 4.354592 3.568257 4.541832 11.492202 21 C 5.804795 4.367162 3.777133 2.407461 9.941465 22 C 7.095818 5.406795 5.046638 1.298538 8.870039 23 C 9.184215 7.243486 7.166782 2.301763 7.770743 24 C 9.314497 7.569953 7.249921 1.377109 6.862206 25 C 10.647263 8.982171 8.575230 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827104 27 C 13.057289 11.340517 10.975689 4.876791 3.506118 28 C 13.242119 11.693249 11.177451 5.071496 2.591436 29 C 12.212573 10.805533 10.180408 4.217098 3.508166 30 C 10.884720 9.434450 8.843258 2.833003 4.829711 31 C 14.602453 13.098039 12.545071 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348448 14.522022 34 H 5.889413 4.294799 4.493373 4.148684 11.268001 35 H 7.551652 7.062978 6.644053 5.529800 11.009310 36 H 6.067867 4.913154 4.058843 2.554950 9.686207 37 H 10.035475 8.012589 8.053842 3.344276 7.738804 38 H 11.857952 9.953867 9.800528 4.101631 5.628009 39 H 13.965013 12.177800 11.881993 5.842636 3.485584 40 H 12.535098 11.281367 10.550646 4.846353 3.489158 41 H 10.109798 8.807370 8.109446 2.451211 5.648230 42 H 3.933031 3.307922 2.066826 4.950830 12.109492 43 H 4.152503 2.770320 2.082225 5.049831 12.329951 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610199 1.516141 0.000000 15 C 4.748498 4.147523 2.688463 1.558146 0.000000 16 C 5.153480 5.059484 3.900182 2.590438 1.483726 17 C 5.908318 5.761679 4.991183 3.821418 2.455346 18 C 6.492104 5.910996 5.304213 4.363910 2.818570 19 C 5.941248 4.987333 4.491116 3.864087 2.422902 20 C 4.984029 3.929952 3.168299 2.666628 1.473652 21 C 5.514689 4.809108 2.595999 1.471400 1.576113 22 C 6.628896 6.181083 3.869325 2.619495 2.689104 23 C 8.498931 8.396915 6.063805 4.791496 4.901589 24 C 8.812059 8.385777 6.017401 4.834620 4.750662 25 C 10.215644 9.658087 7.288922 6.184713 5.986737 26 C 11.294782 10.882614 8.483285 7.339632 7.202429 27 C 12.588224 12.072725 9.678472 8.584248 8.376416 28 C 12.910125 12.179158 9.842136 8.843021 8.525786 29 C 11.985290 11.105006 8.839473 7.917176 7.532822 30 C 10.620928 9.802413 7.515906 6.549926 6.205095 31 C 14.307710 13.514894 11.197323 10.235471 9.882673 32 H 1.080469 3.133793 4.463158 4.899206 5.536037 33 H 3.147857 1.079836 2.883739 4.047592 4.417644 34 H 5.199850 5.465490 4.172770 2.767811 2.221938 35 H 7.560438 6.962909 6.334097 5.356712 3.801080 36 H 5.993245 4.922229 2.756509 2.181300 2.207951 37 H 9.261955 9.314099 7.004430 5.732026 5.879289 38 H 11.216930 11.001121 8.601435 7.405140 7.374357 39 H 13.435903 13.013458 10.601824 9.482849 9.313178 40 H 12.418661 11.381298 9.209854 8.389565 7.931397 41 H 9.949247 8.987087 6.786407 5.912700 5.499314 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187085 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734287 4.059666 3.632843 2.647741 22 C 3.128118 4.172696 4.686527 4.607342 3.886696 23 C 4.790080 5.656429 6.386694 6.666196 6.162329 24 C 4.884353 5.635018 6.061648 6.220480 5.790625 25 C 6.137203 6.716013 6.954525 7.133700 6.849798 26 C 7.198881 7.755531 8.104092 8.401484 8.147729 27 C 8.404918 8.860936 9.076038 9.369870 9.204998 28 C 8.695271 9.062478 9.054480 9.247595 9.157021 29 C 7.845629 8.196657 8.046537 8.117252 8.028804 30 C 6.539339 6.989555 6.936459 6.983284 6.796660 31 C 10.057113 10.353618 10.262058 10.457738 10.434394 32 H 5.712746 6.406051 7.117402 6.712048 5.849980 33 H 5.494585 6.094572 5.990109 4.894998 3.895454 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374295 3.697516 2.720656 37 H 5.621161 6.436068 7.254277 7.636088 7.173250 38 H 7.241272 7.862693 8.394034 8.766179 8.459475 39 H 9.260097 9.711662 9.997707 10.355023 10.196837 40 H 8.343219 8.613466 8.285508 8.266289 8.245347 41 H 5.996293 6.431422 6.234466 6.137873 5.939531 42 H 4.294287 5.224991 5.239457 4.222167 2.925573 43 H 4.685454 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723129 6.626440 5.705140 4.230784 32 H 6.348444 7.350285 9.046746 9.484213 10.919356 33 H 5.014045 6.459857 8.786278 8.610982 9.787377 34 H 2.967342 3.102825 4.351219 4.743585 6.085906 35 H 4.877095 5.313049 6.774165 6.362215 7.073182 36 H 1.084869 2.121856 4.471041 3.898656 4.925925 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206897 7.346006 43 H 3.050946 4.061721 6.028474 6.063873 7.327132 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932464 13.255535 13.655720 12.788379 11.412771 33 H 11.072759 12.192601 12.176367 11.025976 9.778866 34 H 7.005844 8.283797 8.744225 8.033567 6.708484 35 H 8.162867 9.021111 8.927788 7.947428 6.962931 36 H 6.255244 7.311949 7.287602 6.188092 4.900804 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728032 9.736744 8.631463 7.368810 43 H 8.446361 9.647117 9.872882 8.940254 7.632299 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463385 4.162533 0.000000 34 H 10.136838 5.622680 6.053746 0.000000 35 H 10.050389 8.158373 6.985645 4.186687 0.000000 36 H 8.601272 6.922393 4.898860 3.975928 5.120999 37 H 6.633198 9.729433 9.759408 5.055981 7.586250 38 H 4.580810 11.775665 11.291996 6.888591 8.508611 39 H 2.671459 14.060661 13.174305 9.059522 9.920912 40 H 2.672927 13.270470 11.201650 8.649995 8.128222 41 H 4.597318 10.792736 8.889363 6.311369 6.307579 42 H 11.037775 5.196472 2.577769 4.780639 6.213937 43 H 11.225347 4.789997 3.559137 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249337 0.000000 39 H 8.315925 4.701402 2.453660 0.000000 40 H 6.497814 6.335629 4.948827 4.293530 0.000000 41 H 4.081686 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872155 10.704132 8.879284 43 H 3.184680 6.905695 8.509016 10.529493 9.356965 41 42 43 41 H 0.000000 42 H 6.531941 0.000000 43 H 6.980923 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183543 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2435886508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000010 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2627 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3293 2678. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000614 0.000000138 -0.000000276 2 9 0.000000273 0.000001185 -0.000000190 3 9 0.000000930 -0.000000214 0.000000196 4 8 -0.000000481 -0.000000066 -0.000000038 5 1 -0.000000385 -0.000000168 -0.000000159 6 7 0.000000227 -0.000000555 0.000000215 7 7 -0.000000219 -0.000000366 -0.000000073 8 7 0.000000197 -0.000000465 0.000000398 9 7 -0.000000094 -0.000000126 -0.000000050 10 7 0.000000037 0.000000032 -0.000000052 11 6 -0.000000041 -0.000000322 -0.000000090 12 6 0.000000368 -0.000000490 0.000000102 13 6 -0.000000032 -0.000000560 0.000000104 14 6 -0.000000094 -0.000000158 0.000000077 15 6 0.000000192 -0.000000051 0.000000015 16 6 0.000000119 0.000000515 -0.000000061 17 6 0.000000491 0.000000738 0.000000006 18 6 0.000000743 0.000000785 0.000000042 19 6 0.000000781 0.000000408 0.000000162 20 6 0.000000633 0.000000004 0.000000272 21 6 0.000000017 -0.000000209 0.000000081 22 6 -0.000000243 -0.000000033 -0.000000016 23 6 -0.000000716 0.000000139 -0.000000235 24 6 -0.000000366 0.000000155 -0.000000102 25 6 -0.000000340 0.000000044 -0.000000091 26 6 -0.000000575 0.000000199 -0.000000164 27 6 -0.000000486 0.000000185 -0.000000202 28 6 -0.000000114 0.000000093 -0.000000080 29 6 0.000000116 -0.000000115 0.000000047 30 6 0.000000020 -0.000000013 0.000000064 31 6 -0.000000123 0.000000069 -0.000000032 32 1 -0.000000197 -0.000000168 -0.000000002 33 1 0.000000649 -0.000000684 0.000000339 34 1 -0.000000158 0.000000613 -0.000000179 35 1 0.000000966 0.000000929 0.000000034 36 1 0.000000268 -0.000000395 0.000000156 37 1 -0.000000971 0.000000250 -0.000000293 38 1 -0.000000888 0.000000255 -0.000000300 39 1 -0.000000747 0.000000264 -0.000000255 40 1 0.000000424 -0.000000159 0.000000152 41 1 0.000000276 -0.000000156 0.000000116 42 1 0.000000340 -0.000000693 0.000000247 43 1 -0.000000184 -0.000000832 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001185 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000040 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 90 91 135 DE= 3.87D-11 DEPred=-1.29D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00060 0.00262 0.00330 0.00567 0.00865 Eigenvalues --- 0.01281 0.01535 0.01622 0.01667 0.01830 Eigenvalues --- 0.01904 0.01972 0.02041 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02207 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02470 0.02552 0.02583 0.02631 0.02848 Eigenvalues --- 0.02940 0.03849 0.04412 0.05271 0.05714 Eigenvalues --- 0.05867 0.05930 0.06583 0.06711 0.07578 Eigenvalues --- 0.08189 0.08465 0.09288 0.10451 0.12296 Eigenvalues --- 0.13168 0.14441 0.15750 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16395 0.17869 0.19461 0.20624 0.21127 Eigenvalues --- 0.22031 0.22587 0.22695 0.23011 0.23951 Eigenvalues --- 0.24031 0.24201 0.24436 0.24520 0.24987 Eigenvalues --- 0.25108 0.25850 0.26348 0.27090 0.28369 Eigenvalues --- 0.29502 0.30505 0.30814 0.31971 0.32812 Eigenvalues --- 0.33217 0.34378 0.34761 0.34961 0.35145 Eigenvalues --- 0.35299 0.35373 0.35390 0.35452 0.35470 Eigenvalues --- 0.35484 0.35648 0.35706 0.35774 0.35889 Eigenvalues --- 0.36002 0.36241 0.37464 0.41056 0.42552 Eigenvalues --- 0.42736 0.43297 0.45569 0.46122 0.46897 Eigenvalues --- 0.46941 0.48187 0.49034 0.49151 0.49818 Eigenvalues --- 0.51383 0.51730 0.52383 0.53219 0.54346 Eigenvalues --- 0.54711 0.56693 0.57520 0.59549 0.61144 Eigenvalues --- 0.64885 0.69703 1.32620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.69591987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28357 0.71643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 0.00000 2.78641 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A3 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0.00000 3.06644 D55 -2.46766 0.00000 0.00000 -0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 -0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 -0.00000 0.00000 -0.00000 -0.03765 D63 3.13712 -0.00000 -0.00000 0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 0.00000 -0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 -0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 -0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 -0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 -0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 -0.00000 -0.00000 0.00000 -0.00000 2.73279 D74 -0.24571 0.00000 -0.00000 0.00000 -0.00000 -0.24571 D75 -0.12200 -0.00000 -0.00002 0.00001 -0.00001 -0.12200 D76 2.99482 -0.00000 -0.00002 0.00001 -0.00001 2.99481 D77 1.21135 -0.00000 -0.00002 0.00001 -0.00001 1.21135 D78 -1.95502 -0.00000 -0.00002 0.00001 -0.00000 -1.95502 D79 -2.71491 -0.00000 -0.00001 0.00001 -0.00000 -2.71492 D80 0.40190 -0.00000 -0.00001 0.00001 -0.00000 0.40190 D81 0.00800 0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13545 0.00000 0.00000 -0.00000 0.00000 -3.13544 D83 -3.13827 -0.00000 -0.00001 -0.00000 -0.00001 -3.13827 D84 0.00147 0.00000 -0.00000 -0.00000 -0.00000 0.00147 D85 -3.10029 -0.00000 -0.00004 -0.00001 -0.00004 -3.10034 D86 0.04143 -0.00000 -0.00004 -0.00000 -0.00004 0.04139 D87 0.04323 -0.00000 -0.00004 -0.00000 -0.00005 0.04318 D88 -3.09823 -0.00000 -0.00004 -0.00000 -0.00005 -3.09828 D89 -3.13968 -0.00000 -0.00000 0.00000 -0.00000 -3.13968 D90 0.00473 -0.00000 -0.00001 0.00000 -0.00001 0.00473 D91 0.00178 -0.00000 -0.00000 0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00001 -0.00000 -0.00001 -3.13699 D93 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.708786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674443 5.298321 7.287590 2 9 0 -1.138054 7.910593 3.752501 3 9 0 3.818698 9.714055 3.890303 4 8 0 3.131791 5.688416 4.876422 5 1 0 3.392926 5.428574 3.966923 6 7 0 5.361990 7.361409 0.982694 7 7 0 4.546632 5.968701 2.548559 8 7 0 5.013000 7.103282 3.124357 9 7 0 2.002975 7.549954 8.467926 10 7 0 -0.396977 9.351718 15.462517 11 6 0 4.776028 6.175426 1.265671 12 6 0 5.488611 7.918870 2.171538 13 6 0 4.923099 7.276424 4.564222 14 6 0 3.513669 7.003133 5.051567 15 6 0 2.371917 8.053203 4.904690 16 6 0 1.031615 7.535117 4.535072 17 6 0 0.075981 8.370243 4.094202 18 6 0 0.272289 9.802967 4.216051 19 6 0 1.549441 10.217250 4.189926 20 6 0 2.586982 9.407344 4.364599 21 6 0 3.010225 7.632034 6.282845 22 6 0 2.259057 6.940572 7.350215 23 6 0 1.041840 5.497505 8.870149 24 6 0 1.310600 6.747810 9.347477 25 6 0 0.937088 7.290386 10.666670 26 6 0 0.276718 6.508464 11.620255 27 6 0 -0.068643 7.033709 12.852556 28 6 0 0.244909 8.362055 13.155117 29 6 0 0.905548 9.152210 12.211231 30 6 0 1.246209 8.617255 10.980708 31 6 0 -0.110395 8.910303 14.432063 32 1 0 4.511003 5.444729 0.515166 33 1 0 5.902964 8.892657 2.386240 34 1 0 0.828073 6.477933 4.636217 35 1 0 -0.575444 10.420227 4.506610 36 1 0 3.610399 8.438035 6.691619 37 1 0 0.516766 4.688283 9.354608 38 1 0 0.028912 5.475498 11.404436 39 1 0 -0.579942 6.420428 13.585456 40 1 0 1.148354 10.182083 12.446448 41 1 0 1.757898 9.222411 10.243101 42 1 0 5.251704 8.282819 4.804679 43 1 0 5.584102 6.553593 5.049804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218329 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741254 5.170703 4.307261 0.981273 0.000000 6 N 7.589866 7.086891 4.046095 4.788926 4.064319 7 N 5.581872 6.126670 4.044483 2.738481 1.906445 8 N 5.633503 6.235527 2.971391 2.934369 2.477742 9 N 2.563391 5.677267 5.379109 4.199815 5.166356 10 N 9.356828 11.821612 12.321499 11.744675 12.724115 11 C 6.830275 6.646165 4.508555 3.997276 3.125304 12 C 6.898489 6.812651 2.994237 4.224444 3.717106 13 C 4.677969 6.148060 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708647 3.696996 2.424991 2.484034 2.968255 16 C 3.604559 2.336849 3.596016 2.817369 3.214981 17 C 4.710574 1.342356 3.981876 4.140294 4.435283 18 C 5.629585 2.405208 3.562448 5.053947 5.379196 19 C 5.814379 3.568562 2.343610 4.846178 5.136105 20 C 5.124517 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867079 3.273026 2.402177 3.219501 22 C 1.744329 5.042306 4.700604 2.906753 3.875366 23 C 1.715912 6.063436 7.091481 4.511563 5.438196 24 C 2.544903 6.217051 6.698500 4.942609 5.918346 25 C 3.991265 7.245454 7.752226 6.396093 7.374557 26 C 4.710633 8.115978 9.087002 7.369071 8.333691 27 C 6.084305 9.204541 10.130037 8.698926 9.670232 28 C 6.771847 9.514494 10.021809 9.166201 10.145848 29 C 6.299675 8.790224 8.834023 8.411508 9.381958 30 C 4.983756 7.644021 7.621976 7.028217 7.998078 31 C 8.202167 10.775368 11.278851 10.592573 11.572158 32 H 7.343925 6.962232 5.486162 4.580629 3.628358 33 H 7.404247 7.239272 2.698345 4.914017 4.560562 34 H 3.022847 2.588267 4.469084 2.447070 2.850890 35 H 6.247381 2.680201 4.492994 6.022490 6.399673 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671230 8.125255 5.281361 6.152030 38 H 4.437069 8.114407 9.422847 7.231055 8.163050 39 H 6.782661 9.960877 11.144146 9.495266 10.453881 40 H 7.123322 9.272111 8.975378 9.023989 9.976788 41 H 4.913297 7.227399 6.696765 6.570993 7.513782 42 H 5.279098 6.486497 2.222167 3.351135 3.507650 43 H 4.676412 6.979386 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149268 0.000000 10 N 15.709625 14.235673 13.658459 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606277 13 C 3.609320 2.432028 1.453021 4.882709 12.303775 14 C 4.483345 2.898639 2.443800 3.775277 11.366481 15 C 4.980077 3.824380 3.323741 3.617462 10.991844 16 C 5.603724 4.330732 4.245943 4.051062 11.169153 17 C 6.216199 5.305010 5.188444 4.849292 11.420401 18 C 6.505449 5.979309 5.563672 5.113686 11.275395 19 C 5.742621 5.452285 4.777916 5.061763 11.472097 20 C 4.829473 4.354595 3.568259 4.541834 11.492210 21 C 5.804795 4.367163 3.777133 2.407461 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249920 1.377109 6.862206 25 C 10.647263 8.982170 8.575229 2.457228 5.387853 26 C 11.821389 10.040875 9.745074 3.741904 4.827104 27 C 13.057289 11.340519 10.975691 4.876792 3.506118 28 C 13.242119 11.693248 11.177449 5.071496 2.591436 29 C 12.212572 10.805529 10.180401 4.217097 3.508166 30 C 10.884719 9.434446 8.843251 2.833002 4.829711 31 C 14.602452 13.098037 12.545067 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210371 33 H 2.146465 3.227306 2.130426 7.348447 14.522019 34 H 5.889412 4.294801 4.493373 4.148688 11.268014 35 H 7.551654 7.062982 6.644054 5.529805 11.009335 36 H 6.067868 4.913154 4.058844 2.554949 9.686203 37 H 10.035474 8.012589 8.053842 3.344276 7.738805 38 H 11.857955 9.953873 9.800537 4.101632 5.628009 39 H 13.965014 12.177804 11.881998 5.842637 3.485584 40 H 12.535095 11.281361 10.550635 4.846352 3.489158 41 H 10.109795 8.807363 8.109434 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950828 12.109485 43 H 4.152504 2.770319 2.082225 5.049827 12.329939 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748500 4.147523 2.688463 1.558146 0.000000 16 C 5.153482 5.059484 3.900182 2.590438 1.483726 17 C 5.908321 5.761678 4.991183 3.821418 2.455346 18 C 6.492108 5.910996 5.304213 4.363910 2.818570 19 C 5.941252 4.987334 4.491116 3.864086 2.422902 20 C 4.984032 3.929952 3.168299 2.666628 1.473652 21 C 5.514690 4.809108 2.595999 1.471400 1.576113 22 C 6.628896 6.181083 3.869325 2.619495 2.689104 23 C 8.498931 8.396915 6.063805 4.791496 4.901589 24 C 8.812060 8.385777 6.017400 4.834620 4.750663 25 C 10.215644 9.658086 7.288920 6.184713 5.986739 26 C 11.294783 10.882616 8.483291 7.339634 7.202423 27 C 12.588225 12.072727 9.678475 8.584250 8.376413 28 C 12.910125 12.179156 9.842131 8.843020 8.525791 29 C 11.985289 11.105001 8.839460 7.917173 7.532835 30 C 10.620927 9.802408 7.515893 6.549923 6.205109 31 C 14.307710 13.514891 11.197317 10.235470 9.882679 32 H 1.080469 3.133793 4.463158 4.899207 5.536040 33 H 3.147857 1.079836 2.883739 4.047591 4.417643 34 H 5.199850 5.465488 4.172770 2.767811 2.221938 35 H 7.560442 6.962910 6.334097 5.356711 3.801080 36 H 5.993246 4.922230 2.756509 2.181300 2.207951 37 H 9.261955 9.314099 7.004430 5.732026 5.879289 38 H 11.216932 11.001127 8.601449 7.405144 7.374344 39 H 13.435905 13.013462 10.601832 9.482851 9.313170 40 H 12.418660 11.381290 9.209835 8.389560 7.931416 41 H 9.949245 8.987078 6.786386 5.912695 5.499337 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128119 4.172697 4.686528 4.607342 3.886696 23 C 4.790080 5.656428 6.386693 6.666194 6.162329 24 C 4.884356 5.635021 6.061651 6.220482 5.790626 25 C 6.137209 6.716020 6.954532 7.133704 6.849801 26 C 7.198869 7.755513 8.104074 8.401471 8.147722 27 C 8.404911 8.860926 9.076026 9.369861 9.204994 28 C 8.695282 9.062493 9.054495 9.247606 9.157027 29 C 7.845656 8.196695 8.046578 8.117281 8.028820 30 C 6.539366 6.989593 6.936500 6.983313 6.796677 31 C 10.057125 10.353635 10.262076 10.457751 10.434401 32 H 5.712749 6.406055 7.117407 6.712053 5.849984 33 H 5.494583 6.094570 5.990107 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621162 6.436069 7.254277 7.636087 7.173250 38 H 7.241244 7.862651 8.393992 8.766150 8.459459 39 H 9.260081 9.711638 9.997681 10.355004 10.196827 40 H 8.343257 8.613522 8.285570 8.266334 8.245372 41 H 5.996336 6.431485 6.234534 6.137923 5.939560 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348445 7.350286 9.046746 9.484213 10.919357 33 H 5.014045 6.459857 8.786277 8.610981 9.787376 34 H 2.967342 3.102826 4.351220 4.743588 6.085912 35 H 4.877095 5.313049 6.774163 6.362217 7.073189 36 H 1.084869 2.121855 4.471041 3.898656 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206896 7.346004 43 H 3.050945 4.061720 6.028474 6.063870 7.327127 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932464 13.255535 13.655721 12.788380 11.412772 33 H 11.072763 12.192603 12.176365 11.025970 9.778860 34 H 7.005834 8.283792 8.744235 8.033592 6.708510 35 H 8.162844 9.021097 8.927807 7.947478 6.962980 36 H 6.255248 7.311951 7.287600 6.188084 4.900796 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622697 9.728036 9.736739 8.631450 7.368797 43 H 8.446371 9.647123 9.872873 8.940230 7.632276 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136850 5.622681 6.053744 0.000000 35 H 10.050412 8.158379 6.985643 4.186687 0.000000 36 H 8.601268 6.922394 4.898860 3.975929 5.120999 37 H 6.633199 9.729433 9.759408 5.055983 7.586250 38 H 4.580810 11.775665 11.292003 6.888564 8.508561 39 H 2.671459 14.060661 13.174310 9.059508 9.920880 40 H 2.672927 13.270472 11.201640 8.650030 8.128298 41 H 4.597318 10.792738 8.889353 6.311409 6.307661 42 H 11.037769 5.196472 2.577769 4.780638 6.213937 43 H 11.225335 4.789996 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249334 0.000000 39 H 8.315929 4.701401 2.453659 0.000000 40 H 6.497802 6.335631 4.948827 4.293529 0.000000 41 H 4.081670 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872170 10.704141 8.879263 43 H 3.184679 6.905694 8.509041 10.529507 9.356931 41 42 43 41 H 0.000000 42 H 6.531917 0.000000 43 H 6.980885 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183539 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2433365883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000025 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1770 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000650 0.000000138 -0.000000220 2 9 0.000000308 0.000001183 -0.000000173 3 9 0.000000711 -0.000000262 0.000000289 4 8 -0.000000439 -0.000000124 -0.000000089 5 1 -0.000000421 -0.000000117 -0.000000084 6 7 0.000000274 -0.000000452 0.000000239 7 7 -0.000000199 -0.000000345 -0.000000013 8 7 0.000000152 -0.000000467 0.000000184 9 7 -0.000000081 -0.000000090 -0.000000048 10 7 0.000000006 0.000000050 -0.000000040 11 6 -0.000000047 -0.000000327 0.000000009 12 6 0.000000350 -0.000000556 0.000000158 13 6 0.000000039 -0.000000576 0.000000112 14 6 -0.000000094 -0.000000258 0.000000066 15 6 0.000000302 0.000000192 0.000000011 16 6 0.000000105 0.000000511 -0.000000070 17 6 0.000000330 0.000000733 -0.000000051 18 6 0.000000773 0.000000747 0.000000027 19 6 0.000001031 0.000000327 0.000000196 20 6 0.000000656 0.000000095 0.000000136 21 6 0.000000042 -0.000000193 0.000000112 22 6 -0.000000213 -0.000000048 -0.000000057 23 6 -0.000000710 0.000000165 -0.000000242 24 6 -0.000000390 0.000000050 -0.000000099 25 6 -0.000000313 0.000000058 -0.000000093 26 6 -0.000000589 0.000000188 -0.000000174 27 6 -0.000000490 0.000000194 -0.000000166 28 6 -0.000000145 0.000000057 -0.000000048 29 6 0.000000110 -0.000000073 0.000000052 30 6 0.000000033 -0.000000039 0.000000043 31 6 -0.000000088 0.000000053 -0.000000059 32 1 -0.000000218 -0.000000177 -0.000000026 33 1 0.000000637 -0.000000715 0.000000331 34 1 -0.000000173 0.000000534 -0.000000169 35 1 0.000000909 0.000000969 0.000000059 36 1 0.000000246 -0.000000404 0.000000146 37 1 -0.000000964 0.000000270 -0.000000311 38 1 -0.000000851 0.000000244 -0.000000285 39 1 -0.000000707 0.000000259 -0.000000255 40 1 0.000000388 -0.000000141 0.000000133 41 1 0.000000246 -0.000000137 0.000000096 42 1 0.000000325 -0.000000697 0.000000244 43 1 -0.000000187 -0.000000821 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001183 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000025 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 90 91 136 DE= -1.82D-11 DEPred=-1.71D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00055 0.00267 0.00331 0.00570 0.00866 Eigenvalues --- 0.01281 0.01535 0.01620 0.01668 0.01830 Eigenvalues --- 0.01904 0.01965 0.02039 0.02079 0.02110 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02303 0.02406 Eigenvalues --- 0.02473 0.02553 0.02583 0.02630 0.02832 Eigenvalues --- 0.02938 0.03851 0.04408 0.05273 0.05715 Eigenvalues --- 0.05868 0.05931 0.06586 0.06711 0.07576 Eigenvalues --- 0.08189 0.08463 0.09288 0.10451 0.12294 Eigenvalues --- 0.13167 0.14431 0.15734 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16387 0.17871 0.19459 0.20568 0.21127 Eigenvalues --- 0.22028 0.22587 0.22701 0.23006 0.23950 Eigenvalues --- 0.24019 0.24201 0.24431 0.24518 0.24986 Eigenvalues --- 0.25107 0.25849 0.26324 0.27090 0.28369 Eigenvalues --- 0.29507 0.30462 0.30816 0.31962 0.32815 Eigenvalues --- 0.33208 0.34378 0.34752 0.34959 0.35142 Eigenvalues --- 0.35289 0.35372 0.35382 0.35450 0.35468 Eigenvalues --- 0.35483 0.35647 0.35702 0.35775 0.35888 Eigenvalues --- 0.35999 0.36241 0.37441 0.41046 0.42551 Eigenvalues --- 0.42735 0.43185 0.45593 0.46120 0.46884 Eigenvalues --- 0.46942 0.48198 0.49045 0.49155 0.49789 Eigenvalues --- 0.51384 0.51731 0.52385 0.53206 0.54285 Eigenvalues --- 0.54701 0.56668 0.57505 0.59546 0.61044 Eigenvalues --- 0.64883 0.69678 1.32575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.08798984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60157 0.39843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 3.14088 A77 3.14204 0.00000 -0.00000 0.00000 0.00000 3.14204 D1 0.01156 -0.00000 -0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 -0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 0.00000 -0.00000 -0.00000 -0.00000 -0.01056 D4 3.13526 0.00000 -0.00000 0.00000 -0.00000 3.13526 D5 -0.80115 0.00000 -0.00000 0.00000 0.00000 -0.80114 D6 1.75660 -0.00000 -0.00000 0.00001 0.00000 1.75660 D7 2.97809 0.00000 -0.00000 0.00001 0.00000 2.97809 D8 -0.00872 0.00000 -0.00000 0.00000 0.00000 -0.00872 D9 3.13346 0.00000 -0.00000 0.00000 0.00000 3.13346 D10 0.00911 0.00000 -0.00000 0.00000 0.00000 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 -0.00000 0.00000 0.00000 0.00133 D13 3.12697 0.00000 0.00000 -0.00000 -0.00000 3.12697 D14 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 0.00000 -0.00000 0.00000 0.00000 3.12702 D18 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0.00000 0.00473 D91 0.00178 -0.00000 0.00000 -0.00000 0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 -0.00000 0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000014 0.000004 NO Predicted change in Energy=-5.043638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674423 5.298329 7.287583 2 9 0 -1.138054 7.910600 3.752483 3 9 0 3.818700 9.714055 3.890302 4 8 0 3.131785 5.688419 4.876422 5 1 0 3.392925 5.428574 3.966926 6 7 0 5.362000 7.361401 0.982701 7 7 0 4.546641 5.968694 2.548567 8 7 0 5.013004 7.103278 3.124364 9 7 0 2.002968 7.549957 8.467924 10 7 0 -0.396955 9.351707 15.462529 11 6 0 4.776041 6.175416 1.265679 12 6 0 5.488615 7.918866 2.171544 13 6 0 4.923096 7.276424 4.564227 14 6 0 3.513664 7.003136 5.051567 15 6 0 2.371914 8.053207 4.904685 16 6 0 1.031612 7.535122 4.535062 17 6 0 0.075981 8.370248 4.094189 18 6 0 0.272290 9.802973 4.216037 19 6 0 1.549443 10.217254 4.189917 20 6 0 2.586982 9.407347 4.364594 21 6 0 3.010216 7.632038 6.282843 22 6 0 2.259045 6.940577 7.350212 23 6 0 1.041823 5.497511 8.870143 24 6 0 1.310591 6.747813 9.347474 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276734 6.508457 11.620263 27 6 0 -0.068621 7.033699 12.852567 28 6 0 0.244918 8.362050 13.155124 29 6 0 0.905538 9.152212 12.211231 30 6 0 1.246194 8.617259 10.980705 31 6 0 -0.110378 8.910294 14.432073 32 1 0 4.511020 5.444717 0.515175 33 1 0 5.902965 8.892654 2.386244 34 1 0 0.828069 6.477938 4.636207 35 1 0 -0.575443 10.420234 4.506592 36 1 0 3.610390 8.438038 6.691618 37 1 0 0.516745 4.688291 9.354600 38 1 0 0.028940 5.475487 11.404448 39 1 0 -0.579905 6.420413 13.585473 40 1 0 1.148334 10.182088 12.446444 41 1 0 1.757868 9.222420 10.243092 42 1 0 5.251701 8.282820 4.804684 43 1 0 5.584096 6.553593 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170707 4.307262 0.981273 0.000000 6 N 7.589864 7.086891 4.046097 4.788924 4.064317 7 N 5.581872 6.126676 4.044488 2.738481 1.906444 8 N 5.633503 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677276 5.379111 4.199814 5.166356 10 N 9.356828 11.821641 12.321505 11.744673 12.724113 11 C 6.830274 6.646170 4.508560 3.997275 3.125302 12 C 6.898488 6.812648 2.994237 4.224442 3.717104 13 C 4.677969 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817369 3.214984 17 C 4.710570 1.342356 3.981876 4.140294 4.435286 18 C 5.629581 2.405208 3.562448 5.053946 5.379199 19 C 5.814376 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042308 4.700605 2.906752 3.875365 23 C 1.715912 6.063440 7.091482 4.511562 5.438196 24 C 2.544903 6.217062 6.698503 4.942608 5.918345 25 C 3.991265 7.245471 7.752229 6.396092 7.374556 26 C 4.710633 8.116008 9.087006 7.369069 8.333689 27 C 6.084305 9.204574 10.130043 8.698923 9.670230 28 C 6.771846 9.514519 10.021814 9.166199 10.145847 29 C 6.299675 8.790238 8.834027 8.411507 9.381958 30 C 4.983756 7.644030 7.621979 7.028216 7.998079 31 C 8.202167 10.775395 11.278858 10.592571 11.572157 32 H 7.343924 6.962239 5.486168 4.580628 3.628357 33 H 7.404246 7.239267 2.698342 4.914015 4.560559 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247377 2.680201 4.492994 6.022490 6.399676 36 H 3.736430 5.609316 3.085286 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281360 6.152029 38 H 4.437069 8.114445 9.422852 7.231052 8.163047 39 H 6.782660 9.960917 11.144153 9.495263 10.453878 40 H 7.123322 9.272119 8.975382 9.023989 9.976789 41 H 4.913297 7.227395 6.696766 6.570994 7.513783 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676413 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980078 3.824385 3.323742 3.617466 10.991852 16 C 5.603723 4.330737 4.245944 4.051069 11.169168 17 C 6.216199 5.305017 5.188446 4.849301 11.420424 18 C 6.505451 5.979316 5.563674 5.113695 11.275421 19 C 5.742624 5.452291 4.777918 5.061769 11.472115 20 C 4.829475 4.354601 3.568261 4.541838 11.492221 21 C 5.804795 4.367165 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569952 7.249919 1.377109 6.862206 25 C 10.647262 8.982169 8.575227 2.457228 5.387853 26 C 11.821387 10.040872 9.745069 3.741904 4.827104 27 C 13.057288 11.340516 10.975687 4.876792 3.506118 28 C 13.242119 11.693246 11.177446 5.071496 2.591436 29 C 12.212573 10.805530 10.180400 4.217098 3.508166 30 C 10.884720 9.434447 8.843251 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889410 4.294805 4.493373 4.148695 11.268029 35 H 7.551656 7.062989 6.644057 5.529815 11.009367 36 H 6.067869 4.913156 4.058844 2.554947 9.686200 37 H 10.035472 8.012588 8.053841 3.344276 7.738804 38 H 11.857952 9.953869 9.800530 4.101632 5.628009 39 H 13.965012 12.177799 11.881992 5.842637 3.485584 40 H 12.535098 11.281363 10.550636 4.846353 3.489157 41 H 10.109798 8.807366 8.109437 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770317 2.082224 5.049821 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558145 0.000000 16 C 5.153486 5.059482 3.900182 2.590438 1.483726 17 C 5.908326 5.761677 4.991183 3.821418 2.455346 18 C 6.492115 5.910995 5.304214 4.363910 2.818570 19 C 5.941258 4.987334 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063804 4.791495 4.901589 24 C 8.812059 8.385776 6.017397 4.834619 4.750667 25 C 10.215644 9.658085 7.288916 6.184712 5.986745 26 C 11.294781 10.882613 8.483283 7.339632 7.202432 27 C 12.588223 12.072724 9.678467 8.584248 8.376422 28 C 12.910125 12.179154 9.842125 8.843019 8.525798 29 C 11.985291 11.105001 8.839457 7.917173 7.532840 30 C 10.620929 9.802409 7.515892 6.549923 6.205112 31 C 14.307710 13.514889 11.197311 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560448 6.962909 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314097 7.004429 5.732026 5.879290 38 H 11.216929 11.001122 8.601439 7.405141 7.374353 39 H 13.435903 13.013457 10.601822 9.482849 9.313180 40 H 12.418663 11.381292 9.209835 8.389561 7.931420 41 H 9.949248 8.987081 6.786389 5.912696 5.499337 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886697 23 C 4.790083 5.656431 6.386696 6.666196 6.162330 24 C 4.884362 5.635030 6.061659 6.220488 5.790629 25 C 6.137219 6.716034 6.954546 7.133714 6.849807 26 C 7.198886 7.755537 8.104099 8.401488 8.147732 27 C 8.404929 8.860952 9.076054 9.369881 9.205005 28 C 8.695295 9.062513 9.054517 9.247622 9.157037 29 C 7.845663 8.196706 8.046590 8.117291 8.028826 30 C 6.539371 6.989600 6.936507 6.983319 6.796681 31 C 10.057140 10.353657 10.262100 10.457768 10.434412 32 H 5.712755 6.406063 7.117416 6.712062 5.849990 33 H 5.494578 6.094565 5.990102 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621163 6.436071 7.254278 7.636088 7.173251 38 H 7.241264 7.862680 8.394022 8.766170 8.459471 39 H 9.260102 9.711669 9.997713 10.355028 10.196840 40 H 8.343262 8.613529 8.285577 8.266340 8.245377 41 H 5.996335 6.431481 6.234531 6.137920 5.939560 42 H 4.294287 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350286 9.046745 9.484214 10.919357 33 H 5.014043 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102829 4.351223 4.743595 6.085922 35 H 4.877095 5.313051 6.774166 6.362228 7.073207 36 H 1.084869 2.121855 4.471040 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729307 2.737258 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206894 7.346000 43 H 3.050944 4.061717 6.028471 6.063864 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072758 12.192599 12.176362 11.025969 9.778860 34 H 7.005850 8.283809 8.744248 8.033599 6.708515 35 H 8.162874 9.021130 8.927834 7.947493 6.962989 36 H 6.255244 7.311948 7.287597 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728029 9.736734 8.631448 7.368796 43 H 8.446356 9.647107 9.872861 8.940224 7.632272 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136864 5.622684 6.053739 0.000000 35 H 10.050441 8.158388 6.985639 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.120999 37 H 6.633198 9.729431 9.759406 5.055985 7.586252 38 H 4.580810 11.775663 11.291997 6.888584 8.508597 39 H 2.671459 14.060660 13.174304 9.059528 9.920920 40 H 2.672927 13.270476 11.201642 8.650035 8.128307 41 H 4.597318 10.792741 8.889355 6.311408 6.307656 42 H 11.037763 5.196472 2.577770 4.780638 6.213936 43 H 11.225322 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293529 0.000000 41 H 4.081673 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872160 10.704131 8.879264 43 H 3.184677 6.905692 8.509021 10.529487 9.356927 41 42 43 41 H 0.000000 42 H 6.531921 0.000000 43 H 6.980888 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429809111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000026 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3286 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1952 63. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000659 0.000000100 -0.000000168 2 9 0.000000256 0.000001160 -0.000000163 3 9 0.000000838 -0.000000207 0.000000243 4 8 -0.000000388 -0.000000114 -0.000000079 5 1 -0.000000440 -0.000000125 -0.000000107 6 7 0.000000287 -0.000000435 0.000000157 7 7 -0.000000212 -0.000000346 0.000000027 8 7 0.000000075 -0.000000530 0.000000092 9 7 -0.000000128 -0.000000056 -0.000000041 10 7 -0.000000066 0.000000114 0.000000065 11 6 -0.000000069 -0.000000266 0.000000087 12 6 0.000000400 -0.000000586 0.000000225 13 6 0.000000052 -0.000000627 0.000000170 14 6 -0.000000044 -0.000000196 0.000000014 15 6 0.000000218 0.000000015 0.000000059 16 6 0.000000124 0.000000501 -0.000000086 17 6 0.000000454 0.000000856 -0.000000076 18 6 0.000000788 0.000000713 0.000000111 19 6 0.000000794 0.000000446 0.000000140 20 6 0.000000646 0.000000040 0.000000170 21 6 0.000000056 -0.000000203 0.000000028 22 6 -0.000000188 -0.000000053 -0.000000034 23 6 -0.000000696 0.000000133 -0.000000217 24 6 -0.000000379 0.000000047 -0.000000125 25 6 -0.000000290 0.000000061 -0.000000102 26 6 -0.000000634 0.000000151 -0.000000166 27 6 -0.000000528 0.000000319 -0.000000142 28 6 -0.000000191 0.000000099 0.000000022 29 6 0.000000083 -0.000000125 0.000000166 30 6 0.000000091 -0.000000029 0.000000060 31 6 0.000000032 -0.000000069 -0.000000316 32 1 -0.000000237 -0.000000158 -0.000000022 33 1 0.000000645 -0.000000702 0.000000322 34 1 -0.000000175 0.000000565 -0.000000160 35 1 0.000000966 0.000000940 0.000000047 36 1 0.000000252 -0.000000383 0.000000147 37 1 -0.000000962 0.000000272 -0.000000318 38 1 -0.000000889 0.000000257 -0.000000313 39 1 -0.000000748 0.000000271 -0.000000299 40 1 0.000000426 -0.000000173 0.000000124 41 1 0.000000299 -0.000000155 0.000000102 42 1 0.000000318 -0.000000706 0.000000230 43 1 -0.000000173 -0.000000816 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000053 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 90 91 137 DE= -1.50D-11 DEPred=-5.04D-12 R= 2.98D+00 Trust test= 2.98D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00067 0.00257 0.00327 0.00567 0.00865 Eigenvalues --- 0.01281 0.01536 0.01623 0.01667 0.01830 Eigenvalues --- 0.01904 0.01980 0.02044 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02181 0.02199 0.02207 Eigenvalues --- 0.02225 0.02234 0.02274 0.02308 0.02404 Eigenvalues --- 0.02469 0.02553 0.02583 0.02631 0.02868 Eigenvalues --- 0.02952 0.03848 0.04416 0.05269 0.05714 Eigenvalues --- 0.05865 0.05930 0.06582 0.06713 0.07580 Eigenvalues --- 0.08188 0.08469 0.09288 0.10451 0.12298 Eigenvalues --- 0.13169 0.14451 0.15763 0.15796 0.15953 Eigenvalues --- 0.16000 0.16005 0.16017 0.16061 0.16064 Eigenvalues --- 0.16401 0.17866 0.19463 0.20653 0.21128 Eigenvalues --- 0.22034 0.22588 0.22689 0.23013 0.23951 Eigenvalues --- 0.24038 0.24201 0.24436 0.24524 0.24987 Eigenvalues --- 0.25108 0.25851 0.26365 0.27089 0.28370 Eigenvalues --- 0.29495 0.30528 0.30812 0.31978 0.32815 Eigenvalues --- 0.33224 0.34378 0.34760 0.34962 0.35147 Eigenvalues --- 0.35305 0.35373 0.35394 0.35453 0.35472 Eigenvalues --- 0.35487 0.35650 0.35712 0.35773 0.35889 Eigenvalues --- 0.36002 0.36242 0.37466 0.41073 0.42550 Eigenvalues --- 0.42736 0.43410 0.45534 0.46123 0.46908 Eigenvalues --- 0.46949 0.48170 0.49023 0.49143 0.49830 Eigenvalues --- 0.51384 0.51723 0.52383 0.53206 0.54381 Eigenvalues --- 0.54722 0.56675 0.57542 0.59558 0.61230 Eigenvalues --- 0.64883 0.69733 1.32650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.04182311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23332 0.76668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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-2.46765 -0.00000 -0.00000 0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 -0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 -0.00000 0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 -0.00000 0.00000 -0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 0.00000 -0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 -0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 -0.00000 0.00000 3.13711 D64 -0.20000 -0.00000 -0.00000 0.00000 -0.00000 -0.20000 D65 -0.01778 0.00000 -0.00000 0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 0.00000 -0.00000 2.65291 D73 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0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 0.00000 -0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D94 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D105 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.287083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674434 5.298325 7.287587 2 9 0 -1.138055 7.910594 3.752493 3 9 0 3.818697 9.714055 3.890301 4 8 0 3.131789 5.688418 4.876422 5 1 0 3.392927 5.428574 3.966925 6 7 0 5.361995 7.361405 0.982697 7 7 0 4.546637 5.968698 2.548564 8 7 0 5.013002 7.103281 3.124360 9 7 0 2.002972 7.549956 8.467925 10 7 0 -0.396966 9.351712 15.462523 11 6 0 4.776036 6.175421 1.265676 12 6 0 5.488613 7.918869 2.171540 13 6 0 4.923097 7.276425 4.564224 14 6 0 3.513667 7.003135 5.051567 15 6 0 2.371915 8.053205 4.904687 16 6 0 1.031613 7.535119 4.535067 17 6 0 0.075980 8.370244 4.094196 18 6 0 0.272288 9.802969 4.216044 19 6 0 1.549440 10.217251 4.189920 20 6 0 2.586980 9.407346 4.364596 21 6 0 3.010221 7.632037 6.282844 22 6 0 2.259051 6.940575 7.350213 23 6 0 1.041833 5.497508 8.870147 24 6 0 1.310596 6.747812 9.347475 25 6 0 0.937086 7.290386 10.666670 26 6 0 0.276721 6.508462 11.620257 27 6 0 -0.068636 7.033706 12.852560 28 6 0 0.244914 8.362053 13.155121 29 6 0 0.905548 9.152209 12.211233 30 6 0 1.246206 8.617256 10.980709 31 6 0 -0.110386 8.910298 14.432068 32 1 0 4.511013 5.444722 0.515172 33 1 0 5.902963 8.892656 2.386241 34 1 0 0.828071 6.477934 4.636213 35 1 0 -0.575445 10.420229 4.506601 36 1 0 3.610394 8.438037 6.691618 37 1 0 0.516758 4.688287 9.354604 38 1 0 0.028917 5.475496 11.404438 39 1 0 -0.579932 6.420423 13.585461 40 1 0 1.148353 10.182083 12.446450 41 1 0 1.757892 9.222413 10.243100 42 1 0 5.251701 8.282821 4.804682 43 1 0 5.584099 6.553595 5.049809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218327 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170705 4.307261 0.981273 0.000000 6 N 7.589864 7.086891 4.046096 4.788925 4.064318 7 N 5.581872 6.126674 4.044485 2.738481 1.906444 8 N 5.633503 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677271 5.379110 4.199815 5.166356 10 N 9.356828 11.821626 12.321503 11.744674 12.724114 11 C 6.830274 6.646168 4.508558 3.997275 3.125303 12 C 6.898488 6.812650 2.994236 4.224443 3.717105 13 C 4.677969 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708646 3.696996 2.424991 2.484034 2.968256 16 C 3.604557 2.336849 3.596016 2.817369 3.214983 17 C 4.710572 1.342356 3.981876 4.140294 4.435285 18 C 5.629583 2.405208 3.562448 5.053947 5.379198 19 C 5.814378 3.568562 2.343610 4.846178 5.136107 20 C 5.124516 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042307 4.700605 2.906752 3.875365 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217056 6.698502 4.942608 5.918345 25 C 3.991265 7.245462 7.752228 6.396092 7.374556 26 C 4.710633 8.115989 9.087004 7.369070 8.333690 27 C 6.084305 9.204554 10.130040 8.698925 9.670231 28 C 6.771846 9.514506 10.021812 9.166200 10.145847 29 C 6.299675 8.790234 8.834026 8.411507 9.381957 30 C 4.983756 7.644029 7.621979 7.028216 7.998078 31 C 8.202167 10.775381 11.278855 10.592572 11.572157 32 H 7.343924 6.962236 5.486165 4.580628 3.628358 33 H 7.404246 7.239270 2.698344 4.914016 4.560560 34 H 3.022845 2.588267 4.469084 2.447070 2.850892 35 H 6.247378 2.680201 4.492994 6.022490 6.399675 36 H 3.736430 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671231 8.125255 5.281360 6.152029 38 H 4.437069 8.114419 9.422849 7.231054 8.163049 39 H 6.782660 9.960892 11.144149 9.495265 10.453879 40 H 7.123322 9.272121 8.975382 9.023988 9.976788 41 H 4.913297 7.227404 6.696767 6.570993 7.513782 42 H 5.279098 6.486497 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235672 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882707 12.303772 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980077 3.824383 3.323742 3.617464 10.991848 16 C 5.603724 4.330735 4.245944 4.051065 11.169161 17 C 6.216199 5.305014 5.188445 4.849296 11.420413 18 C 6.505450 5.979313 5.563673 5.113690 11.275408 19 C 5.742623 5.452288 4.777917 5.061766 11.472106 20 C 4.829474 4.354598 3.568260 4.541836 11.492216 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040874 9.745072 3.741904 4.827104 27 C 13.057289 11.340517 10.975689 4.876792 3.506118 28 C 13.242119 11.693247 11.177447 5.071496 2.591436 29 C 12.212572 10.805529 10.180400 4.217098 3.508166 30 C 10.884719 9.434446 8.843250 2.833003 4.829710 31 C 14.602452 13.098036 12.545066 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348446 14.522017 34 H 5.889411 4.294803 4.493373 4.148691 11.268022 35 H 7.551655 7.062986 6.644056 5.529809 11.009352 36 H 6.067868 4.913155 4.058844 2.554948 9.686202 37 H 10.035473 8.012588 8.053841 3.344276 7.738805 38 H 11.857954 9.953872 9.800535 4.101632 5.628009 39 H 13.965013 12.177802 11.881996 5.842637 3.485584 40 H 12.535096 11.281361 10.550635 4.846352 3.489157 41 H 10.109796 8.807364 8.109434 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950827 12.109482 43 H 4.152504 2.770318 2.082225 5.049824 12.329931 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748502 4.147522 2.688463 1.558145 0.000000 16 C 5.153484 5.059483 3.900182 2.590438 1.483726 17 C 5.908324 5.761678 4.991183 3.821418 2.455346 18 C 6.492112 5.910996 5.304214 4.363909 2.818570 19 C 5.941256 4.987334 4.491116 3.864086 2.422902 20 C 4.984035 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628896 6.181082 3.869324 2.619494 2.689104 23 C 8.498930 8.396914 6.063804 4.791495 4.901589 24 C 8.812059 8.385776 6.017399 4.834619 4.750665 25 C 10.215644 9.658086 7.288918 6.184713 5.986742 26 C 11.294782 10.882615 8.483288 7.339633 7.202427 27 C 12.588224 12.072726 9.678472 8.584249 8.376417 28 C 12.910125 12.179155 9.842128 8.843019 8.525795 29 C 11.985290 11.105001 8.839458 7.917173 7.532839 30 C 10.620928 9.802408 7.515891 6.549923 6.205112 31 C 14.307710 13.514890 11.197314 10.235469 9.882683 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883740 4.047591 4.417641 34 H 5.199851 5.465487 4.172770 2.767811 2.221938 35 H 7.560446 6.962909 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216931 11.001125 8.601446 7.405143 7.374347 39 H 13.435904 13.013460 10.601828 9.482850 9.313174 40 H 12.418661 11.381290 9.209833 8.389560 7.931420 41 H 9.949247 8.987079 6.786385 5.912695 5.499339 42 H 4.146318 2.668711 1.085649 2.172398 2.890656 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128120 4.172697 4.686528 4.607343 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884359 5.635025 6.061655 6.220485 5.790628 25 C 6.137214 6.716027 6.954539 7.133709 6.849804 26 C 7.198875 7.755522 8.104083 8.401478 8.147726 27 C 8.404918 8.860936 9.076038 9.369869 9.204999 28 C 8.695288 9.062503 9.054506 9.247614 9.157032 29 C 7.845661 8.196704 8.046587 8.117288 8.028825 30 C 6.539371 6.989600 6.936507 6.983319 6.796681 31 C 10.057132 10.353647 10.262088 10.457760 10.434407 32 H 5.712752 6.406060 7.117412 6.712058 5.849987 33 H 5.494581 6.094568 5.990105 4.894995 3.895451 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621163 6.436070 7.254278 7.636088 7.173251 38 H 7.241250 7.862660 8.394002 8.766156 8.459463 39 H 9.260089 9.711649 9.997693 10.355013 10.196832 40 H 8.343263 8.613530 8.285578 8.266341 8.245377 41 H 5.996340 6.431489 6.234539 6.137926 5.939563 42 H 4.294287 5.224990 5.239457 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046745 9.484213 10.919357 33 H 5.014044 6.459856 8.786276 8.610980 9.787375 34 H 2.967343 3.102827 4.351221 4.743592 6.085917 35 H 4.877095 5.313050 6.774165 6.362222 7.073198 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206895 7.346002 43 H 3.050944 4.061718 6.028472 6.063867 7.327122 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655721 12.788381 11.412773 33 H 11.072761 12.192601 12.176364 11.025969 9.778860 34 H 7.005840 8.283799 8.744242 8.033597 6.708514 35 H 8.162856 9.021110 8.927820 7.947489 6.962988 36 H 6.255247 7.311950 7.287598 6.188084 4.900796 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728033 9.736736 8.631448 7.368796 43 H 8.446365 9.647116 9.872866 8.940225 7.632272 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136857 5.622683 6.053741 0.000000 35 H 10.050427 8.158384 6.985641 4.186687 0.000000 36 H 8.601267 6.922394 4.898860 3.975929 5.120999 37 H 6.633199 9.729432 9.759407 5.055984 7.586252 38 H 4.580809 11.775664 11.292001 6.888571 8.508572 39 H 2.671459 14.060660 13.174308 9.059515 9.920895 40 H 2.672927 13.270474 11.201641 8.650035 8.128309 41 H 4.597317 10.792739 8.889353 6.311412 6.307666 42 H 11.037766 5.196472 2.577769 4.780638 6.213936 43 H 11.225328 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497802 6.335631 4.948827 4.293529 0.000000 41 H 4.081670 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872167 10.704137 8.879262 43 H 3.184678 6.905692 8.509034 10.529499 9.356926 41 42 43 41 H 0.000000 42 H 6.531917 0.000000 43 H 6.980883 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183536 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431652564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000016 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2758 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2472 2405. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000669 0.000000115 -0.000000206 2 9 0.000000249 0.000001165 -0.000000183 3 9 0.000000775 -0.000000233 0.000000262 4 8 -0.000000410 -0.000000117 -0.000000083 5 1 -0.000000428 -0.000000128 -0.000000099 6 7 0.000000287 -0.000000462 0.000000171 7 7 -0.000000201 -0.000000357 0.000000006 8 7 0.000000086 -0.000000499 0.000000175 9 7 -0.000000092 -0.000000075 -0.000000005 10 7 -0.000000010 0.000000065 0.000000001 11 6 -0.000000052 -0.000000290 0.000000037 12 6 0.000000374 -0.000000562 0.000000198 13 6 0.000000037 -0.000000599 0.000000153 14 6 -0.000000059 -0.000000194 0.000000014 15 6 0.000000207 0.000000076 0.000000033 16 6 0.000000160 0.000000494 -0.000000048 17 6 0.000000429 0.000000773 -0.000000054 18 6 0.000000775 0.000000761 0.000000057 19 6 0.000000882 0.000000402 0.000000151 20 6 0.000000694 0.000000042 0.000000181 21 6 0.000000045 -0.000000193 0.000000055 22 6 -0.000000207 -0.000000063 -0.000000052 23 6 -0.000000708 0.000000158 -0.000000224 24 6 -0.000000388 0.000000061 -0.000000102 25 6 -0.000000311 0.000000053 -0.000000100 26 6 -0.000000578 0.000000160 -0.000000196 27 6 -0.000000500 0.000000176 -0.000000174 28 6 -0.000000156 0.000000074 -0.000000041 29 6 0.000000113 -0.000000058 0.000000049 30 6 0.000000040 -0.000000047 0.000000021 31 6 -0.000000074 0.000000055 -0.000000064 32 1 -0.000000214 -0.000000167 -0.000000016 33 1 0.000000634 -0.000000698 0.000000325 34 1 -0.000000174 0.000000574 -0.000000169 35 1 0.000000935 0.000000958 0.000000052 36 1 0.000000254 -0.000000388 0.000000149 37 1 -0.000000966 0.000000272 -0.000000318 38 1 -0.000000859 0.000000256 -0.000000290 39 1 -0.000000721 0.000000253 -0.000000251 40 1 0.000000399 -0.000000140 0.000000134 41 1 0.000000256 -0.000000140 0.000000096 42 1 0.000000318 -0.000000712 0.000000233 43 1 -0.000000176 -0.000000820 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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 90 91 138 DE= -1.64D-11 DEPred=-1.29D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00057 0.00265 0.00331 0.00568 0.00867 Eigenvalues --- 0.01281 0.01535 0.01621 0.01668 0.01830 Eigenvalues --- 0.01904 0.01968 0.02040 0.02079 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02405 Eigenvalues --- 0.02472 0.02553 0.02583 0.02630 0.02841 Eigenvalues --- 0.02939 0.03850 0.04409 0.05272 0.05714 Eigenvalues --- 0.05868 0.05930 0.06585 0.06711 0.07577 Eigenvalues --- 0.08189 0.08465 0.09288 0.10450 0.12295 Eigenvalues --- 0.13168 0.14436 0.15741 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16390 0.17869 0.19459 0.20586 0.21127 Eigenvalues --- 0.22029 0.22587 0.22699 0.23007 0.23950 Eigenvalues --- 0.24023 0.24201 0.24432 0.24519 0.24987 Eigenvalues --- 0.25108 0.25850 0.26332 0.27090 0.28369 Eigenvalues --- 0.29505 0.30478 0.30816 0.31964 0.32812 Eigenvalues --- 0.33213 0.34378 0.34755 0.34961 0.35143 Eigenvalues --- 0.35295 0.35373 0.35385 0.35451 0.35469 Eigenvalues --- 0.35483 0.35648 0.35704 0.35775 0.35888 Eigenvalues --- 0.36000 0.36241 0.37448 0.41056 0.42550 Eigenvalues --- 0.42735 0.43238 0.45575 0.46121 0.46892 Eigenvalues --- 0.46943 0.48190 0.49039 0.49153 0.49801 Eigenvalues --- 0.51383 0.51727 0.52384 0.53207 0.54303 Eigenvalues --- 0.54703 0.56672 0.57513 0.59549 0.61082 Eigenvalues --- 0.64883 0.69691 1.32589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.53395354D-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: 0.88199 0.11801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.06644 D55 -2.46765 0.00000 0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 -0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 -0.00000 -0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 -0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 -0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 -0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 -0.00000 0.00000 -0.00000 -0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 -0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 -0.00000 -0.00000 -0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 -0.00000 0.00000 -0.00000 2.73279 D74 -0.24571 0.00000 -0.00000 0.00000 0.00000 -0.24571 D75 -0.12201 -0.00000 -0.00000 -0.00000 -0.00000 -0.12201 D76 2.99481 -0.00000 -0.00000 -0.00000 -0.00000 2.99480 D77 1.21134 0.00000 -0.00000 -0.00000 -0.00000 1.21134 D78 -1.95503 -0.00000 -0.00000 -0.00000 -0.00000 -1.95503 D79 -2.71492 0.00000 -0.00000 -0.00000 -0.00000 -2.71492 D80 0.40189 -0.00000 -0.00000 -0.00000 -0.00000 0.40189 D81 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D83 -3.13827 -0.00000 0.00000 -0.00000 0.00000 -3.13827 D84 0.00147 0.00000 0.00000 0.00000 0.00000 0.00147 D85 -3.10033 0.00000 0.00000 0.00000 0.00000 -3.10033 D86 0.04139 0.00000 0.00000 -0.00000 0.00000 0.04139 D87 0.04319 0.00000 0.00000 -0.00000 0.00000 0.04319 D88 -3.09828 0.00000 0.00000 -0.00000 0.00000 -3.09827 D89 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D90 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D91 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D93 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.454976D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298328 7.287585 2 9 0 -1.138055 7.910593 3.752486 3 9 0 3.818697 9.714056 3.890301 4 8 0 3.131788 5.688419 4.876423 5 1 0 3.392927 5.428574 3.966926 6 7 0 5.361999 7.361403 0.982699 7 7 0 4.546641 5.968696 2.548566 8 7 0 5.013003 7.103281 3.124363 9 7 0 2.002969 7.549957 8.467925 10 7 0 -0.396957 9.351709 15.462528 11 6 0 4.776040 6.175418 1.265678 12 6 0 5.488614 7.918868 2.171542 13 6 0 4.923096 7.276426 4.564226 14 6 0 3.513665 7.003136 5.051567 15 6 0 2.371913 8.053205 4.904685 16 6 0 1.031612 7.535119 4.535064 17 6 0 0.075980 8.370243 4.094191 18 6 0 0.272286 9.802968 4.216038 19 6 0 1.549439 10.217251 4.189917 20 6 0 2.586979 9.407346 4.364594 21 6 0 3.010217 7.632038 6.282843 22 6 0 2.259047 6.940576 7.350212 23 6 0 1.041828 5.497510 8.870145 24 6 0 1.310593 6.747813 9.347475 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276722 6.508462 11.620258 27 6 0 -0.068633 7.033705 12.852562 28 6 0 0.244918 8.362051 13.155123 29 6 0 0.905550 9.152209 12.211235 30 6 0 1.246206 8.617256 10.980709 31 6 0 -0.110380 8.910295 14.432072 32 1 0 4.511020 5.444719 0.515175 33 1 0 5.902963 8.892657 2.386243 34 1 0 0.828070 6.477934 4.636210 35 1 0 -0.575447 10.420229 4.506594 36 1 0 3.610390 8.438039 6.691618 37 1 0 0.516752 4.688289 9.354603 38 1 0 0.028917 5.475495 11.404439 39 1 0 -0.579927 6.420421 13.585463 40 1 0 1.148355 10.182082 12.446452 41 1 0 1.757890 9.222414 10.243100 42 1 0 5.251700 8.282822 4.804683 43 1 0 5.584098 6.553597 5.049813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589864 7.086891 4.046097 4.788925 4.064318 7 N 5.581872 6.126675 4.044487 2.738481 1.906445 8 N 5.633503 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677275 5.379111 4.199815 5.166356 10 N 9.356828 11.821637 12.321504 11.744673 12.724113 11 C 6.830274 6.646169 4.508559 3.997275 3.125303 12 C 6.898488 6.812649 2.994237 4.224442 3.717105 13 C 4.677969 6.148060 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817369 3.214984 17 C 4.710570 1.342356 3.981876 4.140294 4.435285 18 C 5.629582 2.405208 3.562448 5.053947 5.379199 19 C 5.814377 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042308 4.700605 2.906752 3.875366 23 C 1.715912 6.063439 7.091482 4.511563 5.438196 24 C 2.544903 6.217060 6.698502 4.942608 5.918345 25 C 3.991265 7.245468 7.752228 6.396092 7.374556 26 C 4.710633 8.115996 9.087005 7.369070 8.333690 27 C 6.084305 9.204563 10.130041 8.698924 9.670231 28 C 6.771846 9.514516 10.021813 9.166199 10.145847 29 C 6.299675 8.790242 8.834027 8.411507 9.381957 30 C 4.983756 7.644036 7.621979 7.028216 7.998078 31 C 8.202167 10.775392 11.278856 10.592571 11.572157 32 H 7.343924 6.962239 5.486167 4.580628 3.628358 33 H 7.404246 7.239268 2.698343 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247377 2.680201 4.492994 6.022490 6.399676 36 H 3.736430 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281360 6.152029 38 H 4.437069 8.114426 9.422849 7.231054 8.163048 39 H 6.782660 9.960901 11.144150 9.495264 10.453879 40 H 7.123322 9.272129 8.975383 9.023988 9.976788 41 H 4.913297 7.227409 6.696768 6.570993 7.513782 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676413 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617465 10.991851 16 C 5.603724 4.330737 4.245944 4.051068 11.169166 17 C 6.216200 5.305016 5.188445 4.849300 11.420421 18 C 6.505451 5.979315 5.563674 5.113693 11.275418 19 C 5.742623 5.452290 4.777918 5.061768 11.472113 20 C 4.829475 4.354600 3.568261 4.541837 11.492219 21 C 5.804795 4.367165 3.777134 2.407460 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040874 9.745071 3.741904 4.827104 27 C 13.057289 11.340517 10.975688 4.876792 3.506118 28 C 13.242119 11.693246 11.177446 5.071496 2.591436 29 C 12.212573 10.805529 10.180399 4.217098 3.508166 30 C 10.884719 9.434446 8.843250 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889411 4.294804 4.493373 4.148694 11.268027 35 H 7.551656 7.062988 6.644056 5.529813 11.009363 36 H 6.067869 4.913155 4.058844 2.554948 9.686200 37 H 10.035473 8.012589 8.053841 3.344276 7.738805 38 H 11.857953 9.953871 9.800534 4.101632 5.628009 39 H 13.965013 12.177801 11.881994 5.842637 3.485584 40 H 12.535097 11.281361 10.550634 4.846352 3.489157 41 H 10.109797 8.807364 8.109434 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770317 2.082225 5.049822 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558145 0.000000 16 C 5.153485 5.059483 3.900182 2.590438 1.483726 17 C 5.908326 5.761678 4.991183 3.821418 2.455346 18 C 6.492114 5.910996 5.304214 4.363909 2.818570 19 C 5.941257 4.987334 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294782 10.882614 8.483286 7.339633 7.202428 27 C 12.588224 12.072725 9.678470 8.584248 8.376419 28 C 12.910125 12.179155 9.842126 8.843019 8.525797 29 C 11.985290 11.105000 8.839456 7.917173 7.532841 30 C 10.620929 9.802408 7.515890 6.549922 6.205114 31 C 14.307710 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899207 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465487 4.172769 2.767811 2.221938 35 H 7.560447 6.962909 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216931 11.001124 8.601444 7.405142 7.374348 39 H 13.435904 13.013459 10.601826 9.482850 9.313176 40 H 12.418662 11.381290 9.209831 8.389560 7.931422 41 H 9.949247 8.987079 6.786384 5.912695 5.499341 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886697 23 C 4.790082 5.656430 6.386695 6.666196 6.162329 24 C 4.884361 5.635028 6.061658 6.220487 5.790629 25 C 6.137217 6.716032 6.954544 7.133713 6.849806 26 C 7.198879 7.755528 8.104089 8.401482 8.147729 27 C 8.404923 8.860943 9.076044 9.369874 9.205002 28 C 8.695293 9.062511 9.054514 9.247619 9.157035 29 C 7.845666 8.196710 8.046594 8.117293 8.028828 30 C 6.539374 6.989605 6.936512 6.983323 6.796683 31 C 10.057138 10.353655 10.262097 10.457766 10.434410 32 H 5.712754 6.406062 7.117415 6.712060 5.849989 33 H 5.494580 6.094566 5.990103 4.894994 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621163 6.436070 7.254278 7.636088 7.173251 38 H 7.241254 7.862665 8.394007 8.766160 8.459465 39 H 9.260094 9.711656 9.997700 10.355018 10.196835 40 H 8.343267 8.613537 8.285586 8.266346 8.245380 41 H 5.996343 6.431493 6.234544 6.137930 5.939565 42 H 4.294287 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919357 33 H 5.014044 6.459856 8.786276 8.610980 9.787374 34 H 2.967343 3.102828 4.351222 4.743594 6.085920 35 H 4.877095 5.313051 6.774166 6.362226 7.073204 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050944 4.061718 6.028472 6.063865 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072760 12.192600 12.176362 11.025968 9.778859 34 H 7.005844 8.283804 8.744247 8.033602 6.708518 35 H 8.162863 9.021119 8.927830 7.947498 6.962995 36 H 6.255246 7.311949 7.287597 6.188083 4.900795 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728031 9.736734 8.631446 7.368794 43 H 8.446362 9.647112 9.872862 8.940221 7.632269 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136862 5.622684 6.053740 0.000000 35 H 10.050438 8.158386 6.985640 4.186687 0.000000 36 H 8.601266 6.922395 4.898860 3.975930 5.120999 37 H 6.633199 9.729432 9.759407 5.055985 7.586252 38 H 4.580809 11.775664 11.292000 6.888574 8.508579 39 H 2.671459 14.060660 13.174306 9.059520 9.920904 40 H 2.672927 13.270475 11.201640 8.650039 8.128318 41 H 4.597317 10.792740 8.889352 6.311415 6.307672 42 H 11.037764 5.196472 2.577770 4.780638 6.213936 43 H 11.225323 4.789995 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497801 6.335631 4.948827 4.293529 0.000000 41 H 4.081670 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872165 10.704135 8.879260 43 H 3.184677 6.905692 8.509031 10.529495 9.356922 41 42 43 41 H 0.000000 42 H 6.531916 0.000000 43 H 6.980880 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430246322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2225 2175. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3333 2651. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 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 -0.000000648 0.000000117 -0.000000200 2 9 0.000000203 0.000001155 -0.000000184 3 9 0.000000702 -0.000000245 0.000000279 4 8 -0.000000402 -0.000000123 -0.000000095 5 1 -0.000000441 -0.000000117 -0.000000085 6 7 0.000000267 -0.000000454 0.000000201 7 7 -0.000000218 -0.000000370 0.000000007 8 7 0.000000100 -0.000000498 0.000000140 9 7 -0.000000120 -0.000000054 -0.000000020 10 7 -0.000000041 0.000000081 -0.000000007 11 6 -0.000000057 -0.000000257 0.000000033 12 6 0.000000404 -0.000000577 0.000000185 13 6 0.000000052 -0.000000595 0.000000181 14 6 -0.000000075 -0.000000202 0.000000013 15 6 0.000000200 0.000000132 0.000000011 16 6 0.000000203 0.000000497 -0.000000045 17 6 0.000000448 0.000000727 -0.000000036 18 6 0.000000751 0.000000767 0.000000045 19 6 0.000001010 0.000000410 0.000000162 20 6 0.000000700 0.000000022 0.000000156 21 6 0.000000046 -0.000000185 0.000000048 22 6 -0.000000193 -0.000000084 -0.000000062 23 6 -0.000000696 0.000000161 -0.000000230 24 6 -0.000000389 0.000000049 -0.000000089 25 6 -0.000000299 0.000000057 -0.000000095 26 6 -0.000000580 0.000000165 -0.000000197 27 6 -0.000000515 0.000000181 -0.000000177 28 6 -0.000000164 0.000000070 -0.000000046 29 6 0.000000117 -0.000000055 0.000000052 30 6 0.000000054 -0.000000059 0.000000026 31 6 -0.000000051 0.000000042 -0.000000059 32 1 -0.000000231 -0.000000162 -0.000000014 33 1 0.000000636 -0.000000713 0.000000326 34 1 -0.000000184 0.000000578 -0.000000169 35 1 0.000000908 0.000000972 0.000000071 36 1 0.000000248 -0.000000399 0.000000152 37 1 -0.000000960 0.000000273 -0.000000319 38 1 -0.000000861 0.000000256 -0.000000289 39 1 -0.000000732 0.000000259 -0.000000256 40 1 0.000000398 -0.000000138 0.000000135 41 1 0.000000267 -0.000000142 0.000000101 42 1 0.000000318 -0.000000718 0.000000229 43 1 -0.000000173 -0.000000822 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001155 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000023 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 90 91 139 Trust test= 0.00D+00 RLast= 8.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00267 0.00328 0.00572 0.00865 Eigenvalues --- 0.01281 0.01535 0.01620 0.01668 0.01830 Eigenvalues --- 0.01904 0.01971 0.02040 0.02080 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02474 0.02553 0.02583 0.02630 0.02845 Eigenvalues --- 0.02948 0.03850 0.04408 0.05272 0.05716 Eigenvalues --- 0.05867 0.05932 0.06586 0.06712 0.07577 Eigenvalues --- 0.08189 0.08463 0.09288 0.10450 0.12295 Eigenvalues --- 0.13168 0.14433 0.15738 0.15798 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16389 0.17868 0.19460 0.20577 0.21128 Eigenvalues --- 0.22028 0.22588 0.22701 0.23007 0.23950 Eigenvalues --- 0.24021 0.24200 0.24430 0.24518 0.24987 Eigenvalues --- 0.25108 0.25850 0.26331 0.27090 0.28369 Eigenvalues --- 0.29505 0.30471 0.30822 0.31961 0.32812 Eigenvalues --- 0.33212 0.34378 0.34753 0.34963 0.35141 Eigenvalues --- 0.35297 0.35373 0.35386 0.35451 0.35468 Eigenvalues --- 0.35483 0.35648 0.35704 0.35775 0.35888 Eigenvalues --- 0.36000 0.36241 0.37451 0.41052 0.42550 Eigenvalues --- 0.42735 0.43217 0.45577 0.46121 0.46889 Eigenvalues --- 0.46946 0.48190 0.49039 0.49159 0.49811 Eigenvalues --- 0.51382 0.51724 0.52385 0.53207 0.54298 Eigenvalues --- 0.54700 0.56677 0.57508 0.59549 0.61061 Eigenvalues --- 0.64884 0.69699 1.32578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.06874537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.80033798D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 -0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 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0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 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0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06644 0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 0.00000 0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 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1.21135 D78 -1.95503 0.00000 0.00000 0.00001 0.00001 -1.95502 D79 -2.71492 0.00000 0.00000 0.00001 0.00001 -2.71491 D80 0.40189 0.00000 0.00000 0.00001 0.00001 0.40190 D81 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D82 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D83 -3.13827 0.00000 0.00000 -0.00000 -0.00000 -3.13827 D84 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00147 D85 -3.10033 -0.00000 0.00000 -0.00002 -0.00002 -3.10034 D86 0.04139 -0.00000 0.00000 -0.00001 -0.00001 0.04138 D87 0.04319 -0.00000 0.00000 -0.00001 -0.00001 0.04318 D88 -3.09827 0.00000 0.00000 -0.00001 -0.00001 -3.09829 D89 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D90 0.00473 0.00000 0.00000 -0.00000 -0.00000 0.00473 D91 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000016 0.000004 NO Predicted change in Energy=-3.233225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674457 5.298317 7.287595 2 9 0 -1.138055 7.910593 3.752515 3 9 0 3.818699 9.714053 3.890303 4 8 0 3.131794 5.688415 4.876422 5 1 0 3.392925 5.428574 3.966922 6 7 0 5.361983 7.361412 0.982689 7 7 0 4.546626 5.968703 2.548555 8 7 0 5.012998 7.103282 3.124353 9 7 0 2.002980 7.549953 8.467926 10 7 0 -0.396994 9.351724 15.462508 11 6 0 4.776019 6.175429 1.265666 12 6 0 5.488608 7.918871 2.171533 13 6 0 4.923100 7.276422 4.564218 14 6 0 3.513672 7.003132 5.051566 15 6 0 2.371920 8.053202 4.904693 16 6 0 1.031616 7.535117 4.535079 17 6 0 0.075982 8.370242 4.094212 18 6 0 0.272290 9.802967 4.216059 19 6 0 1.549443 10.217249 4.189931 20 6 0 2.586983 9.407343 4.364601 21 6 0 3.010231 7.632032 6.282846 22 6 0 2.259065 6.940569 7.350217 23 6 0 1.041852 5.497501 8.870153 24 6 0 1.310607 6.747808 9.347478 25 6 0 0.937090 7.290385 10.666670 26 6 0 0.276712 6.508466 11.620252 27 6 0 -0.068653 7.033712 12.852551 28 6 0 0.244902 8.362058 13.155113 29 6 0 0.905548 9.152210 12.211230 30 6 0 1.246214 8.617253 10.980709 31 6 0 -0.110407 8.910307 14.432056 32 1 0 4.510990 5.444734 0.515161 33 1 0 5.902964 8.892656 2.386236 34 1 0 0.828075 6.477932 4.636226 35 1 0 -0.575441 10.420228 4.506620 36 1 0 3.610406 8.438032 6.691619 37 1 0 0.516781 4.688278 9.354613 38 1 0 0.028903 5.475500 11.404431 39 1 0 -0.579958 6.420433 13.585448 40 1 0 1.148356 10.182083 12.446448 41 1 0 1.757908 9.222407 10.243104 42 1 0 5.251707 8.282818 4.804676 43 1 0 5.584104 6.553591 5.049798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218333 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844251 4.942960 4.201194 0.000000 5 H 3.741252 5.170702 4.307260 0.981273 0.000000 6 N 7.589865 7.086891 4.046093 4.788926 4.064320 7 N 5.581871 6.126668 4.044480 2.738481 1.906445 8 N 5.633502 6.235527 2.971390 2.934370 2.477743 9 N 2.563391 5.677259 5.379108 4.199815 5.166356 10 N 9.356828 11.821589 12.321497 11.744676 12.724115 11 C 6.830274 6.646163 4.508552 3.997276 3.125304 12 C 6.898488 6.812653 2.994235 4.224444 3.717107 13 C 4.677967 6.148060 2.759694 2.414129 2.472396 14 C 3.359901 4.914223 2.964906 1.380213 1.915794 15 C 3.708648 3.696996 2.424991 2.484034 2.968255 16 C 3.604561 2.336849 3.596016 2.817369 3.214981 17 C 4.710578 1.342356 3.981876 4.140294 4.435281 18 C 5.629589 2.405208 3.562448 5.053947 5.379195 19 C 5.814383 3.568563 2.343610 4.846178 5.136104 20 C 5.124519 4.060889 1.355047 3.793311 4.079006 21 C 2.870547 4.867079 3.273026 2.402177 3.219501 22 C 1.744328 5.042304 4.700604 2.906753 3.875365 23 C 1.715912 6.063434 7.091481 4.511563 5.438196 24 C 2.544903 6.217043 6.698500 4.942609 5.918345 25 C 3.991265 7.245441 7.752225 6.396093 7.374557 26 C 4.710633 8.115960 9.087000 7.369072 8.333691 27 C 6.084305 9.204520 10.130036 8.698927 9.670232 28 C 6.771847 9.514475 10.021807 9.166201 10.145848 29 C 6.299675 8.790210 8.834022 8.411508 9.381958 30 C 4.983756 7.644011 7.621975 7.028217 7.998078 31 C 8.202167 10.775347 11.278850 10.592573 11.572158 32 H 7.343924 6.962229 5.486159 4.580628 3.628358 33 H 7.404247 7.239276 2.698346 4.914018 4.560563 34 H 3.022848 2.588267 4.469084 2.447070 2.850890 35 H 6.247386 2.680201 4.492994 6.022491 6.399672 36 H 3.736429 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671229 8.125255 5.281360 6.152029 38 H 4.437069 8.114388 9.422845 7.231056 8.163050 39 H 6.782660 9.960854 11.144144 9.495267 10.453881 40 H 7.123322 9.272099 8.975378 9.023989 9.976788 41 H 4.913297 7.227393 6.696765 6.570993 7.513782 42 H 5.279096 6.486497 2.222167 3.351135 3.507650 43 H 4.676408 6.979386 3.801264 2.606226 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149268 0.000000 10 N 15.709625 14.235674 13.658462 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206266 14.606279 13 C 3.609320 2.432028 1.453021 4.882711 12.303780 14 C 4.483345 2.898638 2.443800 3.775278 11.366482 15 C 4.980077 3.824378 3.323741 3.617459 10.991838 16 C 5.603724 4.330730 4.245943 4.051056 11.169141 17 C 6.216198 5.305008 5.188443 4.849286 11.420384 18 C 6.505448 5.979306 5.563671 5.113681 11.275379 19 C 5.742619 5.452281 4.777914 5.061760 11.472086 20 C 4.829471 4.354592 3.568258 4.541832 11.492204 21 C 5.804795 4.367163 3.777133 2.407461 9.941464 22 C 7.095817 5.406794 5.046638 1.298538 8.870038 23 C 9.184214 7.243485 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249921 1.377109 6.862206 25 C 10.647263 8.982171 8.575231 2.457228 5.387853 26 C 11.821389 10.040876 9.745076 3.741904 4.827104 27 C 13.057290 11.340520 10.975694 4.876792 3.506118 28 C 13.242119 11.693249 11.177451 5.071496 2.591436 29 C 12.212572 10.805530 10.180402 4.217097 3.508166 30 C 10.884719 9.434446 8.843252 2.833002 4.829710 31 C 14.602452 13.098038 12.545070 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600496 16.210369 33 H 2.146465 3.227306 2.130426 7.348448 14.522022 34 H 5.889414 4.294800 4.493374 4.148681 11.268001 35 H 7.551652 7.062978 6.644053 5.529799 11.009316 36 H 6.067868 4.913154 4.058844 2.554951 9.686206 37 H 10.035474 8.012588 8.053841 3.344276 7.738805 38 H 11.857956 9.953875 9.800539 4.101633 5.628009 39 H 13.965015 12.177805 11.882001 5.842637 3.485584 40 H 12.535095 11.281361 10.550637 4.846352 3.489158 41 H 10.109795 8.807363 8.109434 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950830 12.109491 43 H 4.152504 2.770320 2.082225 5.049831 12.329948 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610199 1.516141 0.000000 15 C 4.748499 4.147523 2.688463 1.558146 0.000000 16 C 5.153481 5.059485 3.900182 2.590438 1.483725 17 C 5.908319 5.761680 4.991183 3.821418 2.455346 18 C 6.492105 5.910996 5.304213 4.363909 2.818570 19 C 5.941248 4.987333 4.491116 3.864086 2.422902 20 C 4.984029 3.929952 3.168298 2.666628 1.473652 21 C 5.514689 4.809108 2.595999 1.471400 1.576113 22 C 6.628896 6.181083 3.869325 2.619494 2.689104 23 C 8.498930 8.396915 6.063805 4.791495 4.901588 24 C 8.812059 8.385778 6.017402 4.834620 4.750661 25 C 10.215644 9.658088 7.288923 6.184713 5.986736 26 C 11.294783 10.882618 8.483295 7.339634 7.202419 27 C 12.588225 12.072729 9.678480 8.584250 8.376408 28 C 12.910125 12.179158 9.842135 8.843021 8.525786 29 C 11.985289 11.105002 8.839463 7.917174 7.532832 30 C 10.620927 9.802409 7.515895 6.549923 6.205106 31 C 14.307709 13.514893 11.197322 10.235471 9.882673 32 H 1.080469 3.133793 4.463158 4.899206 5.536038 33 H 3.147857 1.079836 2.883739 4.047592 4.417644 34 H 5.199851 5.465491 4.172770 2.767811 2.221938 35 H 7.560438 6.962910 6.334097 5.356712 3.801080 36 H 5.993246 4.922230 2.756509 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216932 11.001129 8.601453 7.405145 7.374339 39 H 13.435905 13.013464 10.601837 9.482852 9.313164 40 H 12.418659 11.381291 9.209838 8.389561 7.931413 41 H 9.949245 8.987079 6.786387 5.912695 5.499335 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734286 4.059666 3.632843 2.647741 22 C 3.128118 4.172695 4.686527 4.607342 3.886696 23 C 4.790079 5.656427 6.386694 6.666195 6.162329 24 C 4.884350 5.635015 6.061646 6.220479 5.790624 25 C 6.137201 6.716011 6.954524 7.133699 6.849798 26 C 7.198859 7.755500 8.104062 8.401463 8.147718 27 C 8.404900 8.860910 9.076012 9.369852 9.204989 28 C 8.695271 9.062479 9.054482 9.247597 9.157023 29 C 7.845648 8.196685 8.046568 8.117275 8.028817 30 C 6.539359 6.989585 6.936493 6.983309 6.796675 31 C 10.057113 10.353619 10.262061 10.457741 10.434396 32 H 5.712747 6.406052 7.117402 6.712048 5.849980 33 H 5.494585 6.094573 5.990109 4.894998 3.895454 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374296 3.697517 2.720656 37 H 5.621161 6.436069 7.254278 7.636089 7.173251 38 H 7.241233 7.862636 8.393980 8.766142 8.459454 39 H 9.260069 9.711620 9.997665 10.354994 10.196821 40 H 8.343250 8.613513 8.285561 8.266329 8.245369 41 H 5.996333 6.431480 6.234531 6.137921 5.939559 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348444 7.350285 9.046745 9.484212 10.919355 33 H 5.014045 6.459857 8.786278 8.610982 9.787378 34 H 2.967341 3.102823 4.351217 4.743582 6.085903 35 H 4.877096 5.313049 6.774164 6.362213 7.073180 36 H 1.084869 2.121856 4.471041 3.898657 4.925926 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206897 7.346007 43 H 3.050945 4.061720 6.028474 6.063873 7.327132 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932463 13.255534 13.655719 12.788379 11.412771 33 H 11.072765 12.192606 12.176367 11.025972 9.778862 34 H 7.005822 8.283780 8.744224 8.033583 6.708502 35 H 8.162830 9.021080 8.927791 7.947466 6.962972 36 H 6.255251 7.311954 7.287602 6.188087 4.900798 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622701 9.728041 9.736743 8.631453 7.368799 43 H 8.446379 9.647131 9.872881 8.940237 7.632281 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463385 4.162533 0.000000 34 H 10.136838 5.622681 6.053747 0.000000 35 H 10.050393 8.158374 6.985645 4.186687 0.000000 36 H 8.601271 6.922393 4.898860 3.975928 5.121000 37 H 6.633199 9.729432 9.759408 5.055981 7.586253 38 H 4.580809 11.775664 11.292006 6.888552 8.508546 39 H 2.671459 14.060659 13.174313 9.059494 9.920861 40 H 2.672927 13.270471 11.201642 8.650022 8.128288 41 H 4.597317 10.792736 8.889354 6.311404 6.307658 42 H 11.037774 5.196472 2.577769 4.780639 6.213937 43 H 11.225344 4.789997 3.559138 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619241 2.249333 0.000000 39 H 8.315932 4.701400 2.453659 0.000000 40 H 6.497804 6.335631 4.948827 4.293529 0.000000 41 H 4.081671 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872174 10.704146 8.879267 43 H 3.184679 6.905693 8.509048 10.529517 9.356936 41 42 43 41 H 0.000000 42 H 6.531919 0.000000 43 H 6.980888 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183543 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2436217095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000028 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2082 297. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2764 1238. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000716 0.000000084 -0.000000242 2 9 0.000000445 0.000001204 -0.000000153 3 9 0.000001001 -0.000000196 0.000000199 4 8 -0.000000470 -0.000000122 -0.000000078 5 1 -0.000000390 -0.000000114 -0.000000100 6 7 0.000000332 -0.000000446 0.000000133 7 7 -0.000000143 -0.000000298 -0.000000007 8 7 0.000000086 -0.000000500 0.000000174 9 7 -0.000000068 -0.000000138 0.000000035 10 7 0.000000079 0.000000000 -0.000000084 11 6 -0.000000057 -0.000000416 0.000000074 12 6 0.000000296 -0.000000528 0.000000263 13 6 0.000000033 -0.000000606 0.000000034 14 6 -0.000000011 -0.000000271 0.000000066 15 6 0.000000363 -0.000000065 0.000000141 16 6 -0.000000091 0.000000540 -0.000000146 17 6 0.000000306 0.000000961 -0.000000115 18 6 0.000000859 0.000000699 0.000000087 19 6 0.000000577 0.000000300 0.000000177 20 6 0.000000570 0.000000213 0.000000205 21 6 0.000000063 -0.000000206 0.000000096 22 6 -0.000000266 -0.000000008 0.000000015 23 6 -0.000000728 0.000000192 -0.000000229 24 6 -0.000000345 0.000000094 -0.000000177 25 6 -0.000000330 0.000000051 -0.000000106 26 6 -0.000000565 0.000000181 -0.000000204 27 6 -0.000000476 0.000000085 -0.000000180 28 6 -0.000000109 0.000000043 -0.000000088 29 6 0.000000147 -0.000000021 -0.000000026 30 6 0.000000001 -0.000000052 0.000000002 31 6 -0.000000188 0.000000159 0.000000137 32 1 -0.000000195 -0.000000197 -0.000000046 33 1 0.000000634 -0.000000671 0.000000326 34 1 -0.000000165 0.000000469 -0.000000160 35 1 0.000001027 0.000000893 0.000000005 36 1 0.000000269 -0.000000361 0.000000157 37 1 -0.000000963 0.000000281 -0.000000324 38 1 -0.000000850 0.000000255 -0.000000276 39 1 -0.000000700 0.000000250 -0.000000226 40 1 0.000000390 -0.000000126 0.000000148 41 1 0.000000223 -0.000000137 0.000000098 42 1 0.000000335 -0.000000664 0.000000259 43 1 -0.000000208 -0.000000811 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001204 RMS 0.000000379 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 0.000000076 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 90 91 140 DE= -9.09D-13 DEPred=-3.23D-12 R= 2.81D-01 Trust test= 2.81D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00051 0.00267 0.00342 0.00566 0.00869 Eigenvalues --- 0.01281 0.01534 0.01619 0.01667 0.01829 Eigenvalues --- 0.01904 0.01954 0.02038 0.02079 0.02110 Eigenvalues --- 0.02124 0.02170 0.02182 0.02198 0.02210 Eigenvalues --- 0.02225 0.02234 0.02273 0.02302 0.02406 Eigenvalues --- 0.02471 0.02552 0.02584 0.02629 0.02813 Eigenvalues --- 0.02928 0.03851 0.04405 0.05277 0.05713 Eigenvalues --- 0.05871 0.05928 0.06586 0.06708 0.07575 Eigenvalues --- 0.08189 0.08462 0.09289 0.10451 0.12294 Eigenvalues --- 0.13167 0.14425 0.15725 0.15800 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16383 0.17874 0.19457 0.20552 0.21124 Eigenvalues --- 0.22026 0.22587 0.22705 0.23003 0.23951 Eigenvalues --- 0.24016 0.24204 0.24432 0.24517 0.24987 Eigenvalues --- 0.25107 0.25849 0.26312 0.27090 0.28369 Eigenvalues --- 0.29512 0.30450 0.30811 0.31957 0.32809 Eigenvalues --- 0.33204 0.34378 0.34757 0.34954 0.35140 Eigenvalues --- 0.35281 0.35373 0.35377 0.35450 0.35467 Eigenvalues --- 0.35482 0.35646 0.35699 0.35777 0.35888 Eigenvalues --- 0.35999 0.36241 0.37441 0.41043 0.42550 Eigenvalues --- 0.42735 0.43125 0.45612 0.46120 0.46884 Eigenvalues --- 0.46950 0.48207 0.49049 0.49156 0.49773 Eigenvalues --- 0.51384 0.51741 0.52384 0.53216 0.54246 Eigenvalues --- 0.54699 0.56680 0.57502 0.59542 0.61007 Eigenvalues --- 0.64883 0.69658 1.32553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.25371338D-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: 0.08011 0.91989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 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D91 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13700 0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D94 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 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=-1.195980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674448 5.298319 7.287592 2 9 0 -1.138054 7.910601 3.752509 3 9 0 3.818702 9.714053 3.890304 4 8 0 3.131790 5.688416 4.876421 5 1 0 3.392922 5.428574 3.966921 6 7 0 5.361986 7.361409 0.982691 7 7 0 4.546628 5.968700 2.548556 8 7 0 5.012999 7.103279 3.124355 9 7 0 2.002978 7.549953 8.467926 10 7 0 -0.396989 9.351721 15.462511 11 6 0 4.776022 6.175426 1.265668 12 6 0 5.488610 7.918868 2.171536 13 6 0 4.923099 7.276420 4.564220 14 6 0 3.513670 7.003132 5.051566 15 6 0 2.371920 8.053204 4.904692 16 6 0 1.031616 7.535121 4.535076 17 6 0 0.075983 8.370248 4.094208 18 6 0 0.272294 9.802972 4.216056 19 6 0 1.549447 10.217252 4.189929 20 6 0 2.586986 9.407345 4.364601 21 6 0 3.010229 7.632032 6.282846 22 6 0 2.259060 6.940570 7.350216 23 6 0 1.041845 5.497503 8.870150 24 6 0 1.310603 6.747808 9.347477 25 6 0 0.937089 7.290385 10.666670 26 6 0 0.276727 6.508460 11.620258 27 6 0 -0.068637 7.033706 12.852558 28 6 0 0.244904 8.362056 13.155115 29 6 0 0.905535 9.152214 12.211226 30 6 0 1.246200 8.617257 10.980704 31 6 0 -0.110403 8.910304 14.432059 32 1 0 4.510994 5.444731 0.515163 33 1 0 5.902965 8.892653 2.386238 34 1 0 0.828072 6.477937 4.636222 35 1 0 -0.575437 10.420234 4.506616 36 1 0 3.610405 8.438031 6.691620 37 1 0 0.516771 4.688281 9.354609 38 1 0 0.028930 5.475491 11.404442 39 1 0 -0.579930 6.420423 13.585460 40 1 0 1.148333 10.182089 12.446439 41 1 0 1.757883 9.222415 10.243095 42 1 0 5.251707 8.282815 4.804678 43 1 0 5.584102 6.553587 5.049800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218332 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844251 4.942959 4.201194 0.000000 5 H 3.741253 5.170703 4.307260 0.981273 0.000000 6 N 7.589865 7.086891 4.046094 4.788926 4.064319 7 N 5.581871 6.126670 4.044482 2.738481 1.906445 8 N 5.633502 6.235527 2.971391 2.934369 2.477742 9 N 2.563391 5.677262 5.379109 4.199815 5.166356 10 N 9.356828 11.821597 12.321498 11.744675 12.724115 11 C 6.830274 6.646165 4.508554 3.997276 3.125304 12 C 6.898488 6.812651 2.994235 4.224443 3.717106 13 C 4.677967 6.148060 2.759694 2.414129 2.472396 14 C 3.359901 4.914223 2.964906 1.380213 1.915794 15 C 3.708648 3.696996 2.424991 2.484034 2.968255 16 C 3.604561 2.336849 3.596016 2.817369 3.214982 17 C 4.710577 1.342356 3.981876 4.140294 4.435283 18 C 5.629588 2.405208 3.562448 5.053947 5.379196 19 C 5.814382 3.568563 2.343610 4.846178 5.136105 20 C 5.124519 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867079 3.273026 2.402177 3.219501 22 C 1.744328 5.042305 4.700604 2.906753 3.875365 23 C 1.715912 6.063435 7.091481 4.511562 5.438196 24 C 2.544903 6.217047 6.698500 4.942609 5.918345 25 C 3.991265 7.245447 7.752225 6.396093 7.374557 26 C 4.710633 8.115976 9.087002 7.369071 8.333690 27 C 6.084305 9.204536 10.130038 8.698926 9.670232 28 C 6.771846 9.514482 10.021808 9.166201 10.145848 29 C 6.299675 8.790207 8.834022 8.411508 9.381958 30 C 4.983756 7.644006 7.621975 7.028217 7.998079 31 C 8.202167 10.775354 11.278851 10.592573 11.572158 32 H 7.343924 6.962232 5.486161 4.580628 3.628358 33 H 7.404246 7.239273 2.698345 4.914017 4.560562 34 H 3.022848 2.588267 4.469084 2.447070 2.850891 35 H 6.247385 2.680201 4.492994 6.022491 6.399673 36 H 3.736429 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671230 8.125255 5.281360 6.152029 38 H 4.437069 8.114412 9.422848 7.231054 8.163049 39 H 6.782660 9.960876 11.144147 9.495265 10.453880 40 H 7.123322 9.272090 8.975376 9.023990 9.976789 41 H 4.913297 7.227379 6.696763 6.570994 7.513783 42 H 5.279096 6.486497 2.222167 3.351135 3.507650 43 H 4.676409 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149268 0.000000 10 N 15.709625 14.235674 13.658461 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606278 13 C 3.609320 2.432028 1.453021 4.882710 12.303779 14 C 4.483344 2.898639 2.443800 3.775278 11.366482 15 C 4.980077 3.824380 3.323741 3.617460 10.991840 16 C 5.603724 4.330732 4.245943 4.051059 11.169145 17 C 6.216198 5.305010 5.188444 4.849289 11.420390 18 C 6.505448 5.979309 5.563672 5.113684 11.275385 19 C 5.742619 5.452284 4.777915 5.061762 11.472090 20 C 4.829472 4.354594 3.568258 4.541833 11.492206 21 C 5.804795 4.367163 3.777133 2.407461 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249920 1.377109 6.862206 25 C 10.647263 8.982171 8.575230 2.457228 5.387853 26 C 11.821388 10.040875 9.745074 3.741904 4.827104 27 C 13.057289 11.340518 10.975692 4.876792 3.506118 28 C 13.242119 11.693248 11.177450 5.071496 2.591436 29 C 12.212572 10.805531 10.180403 4.217098 3.508166 30 C 10.884719 9.434447 8.843253 2.833003 4.829710 31 C 14.602452 13.098038 12.545069 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348447 14.522021 34 H 5.889413 4.294802 4.493374 4.148684 11.268005 35 H 7.551653 7.062981 6.644054 5.529802 11.009323 36 H 6.067868 4.913154 4.058844 2.554950 9.686205 37 H 10.035473 8.012588 8.053841 3.344276 7.738804 38 H 11.857954 9.953872 9.800535 4.101632 5.628009 39 H 13.965013 12.177803 11.881998 5.842637 3.485584 40 H 12.535096 11.281363 10.550639 4.846352 3.489158 41 H 10.109796 8.807365 8.109437 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950829 12.109489 43 H 4.152504 2.770319 2.082225 5.049829 12.329945 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610199 1.516141 0.000000 15 C 4.748500 4.147523 2.688463 1.558146 0.000000 16 C 5.153482 5.059484 3.900182 2.590438 1.483725 17 C 5.908320 5.761679 4.991183 3.821418 2.455346 18 C 6.492107 5.910996 5.304213 4.363909 2.818570 19 C 5.941250 4.987333 4.491116 3.864086 2.422902 20 C 4.984031 3.929952 3.168298 2.666628 1.473652 21 C 5.514690 4.809108 2.595999 1.471400 1.576113 22 C 6.628896 6.181083 3.869325 2.619494 2.689104 23 C 8.498930 8.396914 6.063804 4.791495 4.901589 24 C 8.812059 8.385777 6.017401 4.834620 4.750662 25 C 10.215644 9.658087 7.288921 6.184713 5.986738 26 C 11.294782 10.882616 8.483291 7.339633 7.202423 27 C 12.588224 12.072727 9.678476 8.584249 8.376412 28 C 12.910125 12.179157 9.842134 8.843020 8.525788 29 C 11.985290 11.105003 8.839464 7.917174 7.532831 30 C 10.620928 9.802410 7.515897 6.549924 6.205105 31 C 14.307710 13.514893 11.197320 10.235471 9.882675 32 H 1.080469 3.133793 4.463158 4.899206 5.536039 33 H 3.147857 1.079836 2.883739 4.047591 4.417643 34 H 5.199852 5.465489 4.172770 2.767811 2.221938 35 H 7.560440 6.962909 6.334098 5.356712 3.801080 36 H 5.993246 4.922230 2.756509 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216931 11.001126 8.601447 7.405143 7.374345 39 H 13.435904 13.013462 10.601832 9.482851 9.313170 40 H 12.418661 11.381293 9.209841 8.389562 7.931411 41 H 9.949246 8.987081 6.786392 5.912696 5.499331 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734286 4.059666 3.632843 2.647741 22 C 3.128118 4.172696 4.686528 4.607343 3.886696 23 C 4.790080 5.656428 6.386695 6.666196 6.162329 24 C 4.884353 5.635018 6.061649 6.220481 5.790625 25 C 6.137204 6.716015 6.954528 7.133702 6.849799 26 C 7.198868 7.755513 8.104075 8.401472 8.147723 27 C 8.404908 8.860923 9.076025 9.369861 9.204994 28 C 8.695275 9.062484 9.054488 9.247601 9.157025 29 C 7.845646 8.196682 8.046565 8.117273 8.028816 30 C 6.539357 6.989581 6.936488 6.983306 6.796673 31 C 10.057117 10.353625 10.262067 10.457745 10.434398 32 H 5.712749 6.406055 7.117406 6.712051 5.849982 33 H 5.494583 6.094570 5.990107 4.894996 3.895452 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374296 3.697517 2.720656 37 H 5.621162 6.436069 7.254278 7.636089 7.173251 38 H 7.241246 7.862656 8.393999 8.766155 8.459462 39 H 9.260080 9.711637 9.997682 10.355006 10.196828 40 H 8.343245 8.613505 8.285552 8.266322 8.245366 41 H 5.996324 6.431468 6.234518 6.137911 5.939554 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348445 7.350285 9.046745 9.484213 10.919356 33 H 5.014045 6.459857 8.786277 8.610981 9.787377 34 H 2.967341 3.102824 4.351218 4.743584 6.085906 35 H 4.877096 5.313050 6.774165 6.362216 7.073185 36 H 1.084869 2.121855 4.471041 3.898656 4.925925 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206897 7.346005 43 H 3.050945 4.061720 6.028473 6.063871 7.327129 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932463 13.255534 13.655720 12.788379 11.412772 33 H 11.072762 12.192603 12.176366 11.025972 9.778863 34 H 7.005831 8.283788 8.744228 8.033582 6.708500 35 H 8.162846 9.021095 8.927798 7.947463 6.962966 36 H 6.255248 7.311952 7.287601 6.188088 4.900799 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728037 9.736742 8.631455 7.368801 43 H 8.446371 9.647124 9.872878 8.940238 7.632283 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463384 4.162533 0.000000 34 H 10.136842 5.622682 6.053745 0.000000 35 H 10.050401 8.158377 6.985643 4.186687 0.000000 36 H 8.601270 6.922393 4.898860 3.975928 5.121000 37 H 6.633199 9.729432 9.759407 5.055981 7.586253 38 H 4.580810 11.775664 11.292002 6.888565 8.508569 39 H 2.671459 14.060660 13.174309 9.059505 9.920883 40 H 2.672927 13.270472 11.201644 8.650018 8.128277 41 H 4.597317 10.792737 8.889356 6.311397 6.307641 42 H 11.037773 5.196472 2.577769 4.780639 6.213937 43 H 11.225341 4.789996 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249334 0.000000 39 H 8.315930 4.701401 2.453659 0.000000 40 H 6.497806 6.335631 4.948827 4.293529 0.000000 41 H 4.081675 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872168 10.704140 8.879270 43 H 3.184679 6.905692 8.509037 10.529506 9.356941 41 42 43 41 H 0.000000 42 H 6.531924 0.000000 43 H 6.980895 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183541 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2435057870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000015 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2775 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2475 1669. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000648 0.000000118 -0.000000202 2 9 0.000000354 0.000001191 -0.000000157 3 9 0.000000875 -0.000000224 0.000000234 4 8 -0.000000438 -0.000000116 -0.000000080 5 1 -0.000000416 -0.000000134 -0.000000108 6 7 0.000000292 -0.000000451 0.000000172 7 7 -0.000000184 -0.000000293 0.000000008 8 7 0.000000126 -0.000000491 0.000000183 9 7 -0.000000097 -0.000000084 -0.000000051 10 7 0.000000011 0.000000051 -0.000000031 11 6 -0.000000074 -0.000000358 0.000000023 12 6 0.000000351 -0.000000566 0.000000236 13 6 0.000000040 -0.000000608 0.000000076 14 6 -0.000000052 -0.000000215 0.000000074 15 6 0.000000295 0.000000025 0.000000056 16 6 0.000000045 0.000000521 -0.000000104 17 6 0.000000354 0.000000857 -0.000000070 18 6 0.000000799 0.000000711 0.000000084 19 6 0.000000762 0.000000379 0.000000160 20 6 0.000000632 0.000000097 0.000000190 21 6 0.000000049 -0.000000211 0.000000095 22 6 -0.000000233 -0.000000034 -0.000000029 23 6 -0.000000702 0.000000145 -0.000000232 24 6 -0.000000387 0.000000065 -0.000000137 25 6 -0.000000318 0.000000054 -0.000000100 26 6 -0.000000621 0.000000179 -0.000000168 27 6 -0.000000523 0.000000211 -0.000000184 28 6 -0.000000145 0.000000073 -0.000000042 29 6 0.000000135 -0.000000095 0.000000077 30 6 0.000000063 -0.000000026 0.000000052 31 6 -0.000000088 0.000000048 -0.000000073 32 1 -0.000000221 -0.000000183 -0.000000040 33 1 0.000000643 -0.000000694 0.000000325 34 1 -0.000000172 0.000000524 -0.000000164 35 1 0.000000980 0.000000923 0.000000029 36 1 0.000000257 -0.000000385 0.000000149 37 1 -0.000000958 0.000000272 -0.000000310 38 1 -0.000000894 0.000000261 -0.000000307 39 1 -0.000000755 0.000000273 -0.000000276 40 1 0.000000436 -0.000000158 0.000000149 41 1 0.000000295 -0.000000156 0.000000113 42 1 0.000000330 -0.000000685 0.000000248 43 1 -0.000000197 -0.000000812 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001191 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000043 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 90 91 141 DE= 1.86D-11 DEPred=-1.20D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00067 0.00256 0.00330 0.00564 0.00866 Eigenvalues --- 0.01281 0.01535 0.01624 0.01666 0.01830 Eigenvalues --- 0.01904 0.01977 0.02044 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02181 0.02199 0.02207 Eigenvalues --- 0.02225 0.02234 0.02274 0.02308 0.02404 Eigenvalues --- 0.02468 0.02552 0.02583 0.02632 0.02862 Eigenvalues --- 0.02946 0.03847 0.04416 0.05269 0.05712 Eigenvalues --- 0.05866 0.05929 0.06580 0.06712 0.07581 Eigenvalues --- 0.08188 0.08471 0.09288 0.10450 0.12299 Eigenvalues --- 0.13170 0.14454 0.15767 0.15796 0.15953 Eigenvalues --- 0.16000 0.16005 0.16017 0.16061 0.16064 Eigenvalues --- 0.16403 0.17869 0.19463 0.20676 0.21128 Eigenvalues --- 0.22036 0.22587 0.22688 0.23014 0.23952 Eigenvalues --- 0.24044 0.24201 0.24441 0.24525 0.24987 Eigenvalues --- 0.25108 0.25851 0.26368 0.27090 0.28370 Eigenvalues --- 0.29496 0.30542 0.30814 0.31983 0.32819 Eigenvalues --- 0.33227 0.34378 0.34764 0.34965 0.35149 Eigenvalues --- 0.35308 0.35372 0.35399 0.35453 0.35473 Eigenvalues --- 0.35489 0.35650 0.35715 0.35772 0.35890 Eigenvalues --- 0.36003 0.36242 0.37475 0.41075 0.42551 Eigenvalues --- 0.42736 0.43452 0.45523 0.46123 0.46907 Eigenvalues --- 0.46941 0.48170 0.49023 0.49144 0.49849 Eigenvalues --- 0.51384 0.51721 0.52384 0.53231 0.54414 Eigenvalues --- 0.54728 0.56687 0.57547 0.59561 0.61264 Eigenvalues --- 0.64884 0.69742 1.32672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.55981588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40605 0.59395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.032405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674399 5.298341 7.287575 2 9 0 -1.138057 7.910579 3.752451 3 9 0 3.818685 9.714061 3.890294 4 8 0 3.131786 5.688424 4.876426 5 1 0 3.392938 5.428575 3.966934 6 7 0 5.362019 7.361395 0.982712 7 7 0 4.546664 5.968691 2.548583 8 7 0 5.013011 7.103284 3.124375 9 7 0 2.002956 7.549964 8.467922 10 7 0 -0.396906 9.351690 15.462554 11 6 0 4.776071 6.175406 1.265695 12 6 0 5.488619 7.918870 2.171552 13 6 0 4.923091 7.276438 4.564236 14 6 0 3.513657 7.003144 5.051568 15 6 0 2.371902 8.053207 4.904675 16 6 0 1.031605 7.535114 4.535045 17 6 0 0.075973 8.370234 4.094164 18 6 0 0.272273 9.802960 4.216011 19 6 0 1.549423 10.217248 4.189897 20 6 0 2.586966 9.407348 4.364581 21 6 0 3.010199 7.632048 6.282839 22 6 0 2.259027 6.940586 7.350207 23 6 0 1.041804 5.497521 8.870137 24 6 0 1.310578 6.747820 9.347471 25 6 0 0.937081 7.290389 10.666672 26 6 0 0.276709 6.508467 11.620255 27 6 0 -0.068633 7.033704 12.852565 28 6 0 0.244940 8.362043 13.155136 29 6 0 0.905580 9.152199 12.211252 30 6 0 1.246222 8.617251 10.980720 31 6 0 -0.110342 8.910282 14.432092 32 1 0 4.511064 5.444698 0.515195 33 1 0 5.902956 8.892664 2.386249 34 1 0 0.828068 6.477929 4.636190 35 1 0 -0.575465 10.420218 4.506560 36 1 0 3.610365 8.438053 6.691614 37 1 0 0.516726 4.688300 9.354593 38 1 0 0.028886 5.475506 11.404428 39 1 0 -0.579934 6.420423 13.585463 40 1 0 1.148403 10.182066 12.446477 41 1 0 1.757913 9.222407 10.243115 42 1 0 5.251688 8.282837 4.804690 43 1 0 5.584092 6.553614 5.049832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218313 0.000000 3 F 5.969762 5.276442 0.000000 4 O 2.844254 4.942960 4.201195 0.000000 5 H 3.741255 5.170712 4.307264 0.981273 0.000000 6 N 7.589863 7.086892 4.046103 4.788922 4.064315 7 N 5.581874 6.126686 4.044495 2.738482 1.906444 8 N 5.633505 6.235530 2.971397 2.934369 2.477739 9 N 2.563391 5.677294 5.379114 4.199813 5.166355 10 N 9.356828 11.821701 12.321514 11.744670 12.724111 11 C 6.830274 6.646179 4.508568 3.997274 3.125301 12 C 6.898488 6.812646 2.994238 4.224440 3.717102 13 C 4.677973 6.148060 2.759695 2.414129 2.472394 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708640 3.696996 2.424992 2.484033 2.968259 16 C 3.604547 2.336849 3.596015 2.817369 3.214988 17 C 4.710559 1.342356 3.981875 4.140294 4.435291 18 C 5.629570 2.405208 3.562448 5.053947 5.379204 19 C 5.814368 3.568562 2.343610 4.846178 5.136112 20 C 5.124510 4.060889 1.355048 3.793311 4.079013 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042312 4.700606 2.906752 3.875366 23 C 1.715912 6.063444 7.091482 4.511563 5.438197 24 C 2.544903 6.217079 6.698505 4.942607 5.918345 25 C 3.991265 7.245501 7.752234 6.396090 7.374555 26 C 4.710633 8.116022 9.087009 7.369068 8.333689 27 C 6.084305 9.204599 10.130047 8.698923 9.670230 28 C 6.771846 9.514567 10.021822 9.166197 10.145845 29 C 6.299675 8.790301 8.834037 8.411504 9.381956 30 C 4.983756 7.644086 7.621988 7.028214 7.998077 31 C 8.202167 10.775450 11.278866 10.592568 11.572155 32 H 7.343924 6.962253 5.486177 4.580628 3.628357 33 H 7.404246 7.239259 2.698339 4.914013 4.560556 34 H 3.022837 2.588267 4.469083 2.447069 2.850895 35 H 6.247364 2.680201 4.492994 6.022490 6.399681 36 H 3.736432 5.609316 3.085286 3.329325 4.065478 37 H 2.446410 6.671235 8.125255 5.281361 6.152030 38 H 4.437069 8.114437 9.422852 7.231053 8.163048 39 H 6.782660 9.960933 11.144156 9.495262 10.453878 40 H 7.123322 9.272198 8.975395 9.023985 9.976786 41 H 4.913297 7.227465 6.696778 6.570990 7.513781 42 H 5.279103 6.486495 2.222165 3.351135 3.507648 43 H 4.676419 6.979386 3.801265 2.606229 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149264 0.000000 10 N 15.709624 14.235667 13.658447 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606269 13 C 3.609320 2.432028 1.453021 4.882701 12.303753 14 C 4.483344 2.898643 2.443801 3.775276 11.366477 15 C 4.980079 3.824391 3.323744 3.617473 10.991868 16 C 5.603724 4.330745 4.245946 4.051082 11.169201 17 C 6.216202 5.305027 5.188449 4.849316 11.420471 18 C 6.505458 5.979328 5.563679 5.113708 11.275467 19 C 5.742631 5.452302 4.777923 5.061778 11.472148 20 C 4.829480 4.354610 3.568265 4.541844 11.492240 21 C 5.804796 4.367168 3.777134 2.407460 9.941463 22 C 7.095817 5.406797 5.046638 1.298538 8.870038 23 C 9.184212 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249917 1.377109 6.862206 25 C 10.647262 8.982168 8.575224 2.457228 5.387853 26 C 11.821387 10.040872 9.745068 3.741904 4.827104 27 C 13.057288 11.340514 10.975684 4.876792 3.506118 28 C 13.242118 11.693243 11.177439 5.071496 2.591436 29 C 12.212572 10.805526 10.180392 4.217097 3.508166 30 C 10.884719 9.434444 8.843244 2.833002 4.829710 31 C 14.602451 13.098032 12.545057 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348442 14.522008 34 H 5.889407 4.294809 4.493373 4.148710 11.268062 35 H 7.551663 7.063000 6.644061 5.529828 11.009425 36 H 6.067870 4.913158 4.058845 2.554944 9.686193 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857952 9.953870 9.800532 4.101632 5.628009 39 H 13.965012 12.177799 11.881990 5.842637 3.485584 40 H 12.535097 11.281357 10.550625 4.846352 3.489157 41 H 10.109797 8.807362 8.109427 2.451208 5.648230 42 H 3.933032 3.307923 2.066827 4.950821 12.109463 43 H 4.152504 2.770314 2.082224 5.049810 12.329895 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075742 3.610197 1.516141 0.000000 15 C 4.748509 4.147521 2.688463 1.558145 0.000000 16 C 5.153492 5.059480 3.900182 2.590438 1.483726 17 C 5.908336 5.761676 4.991183 3.821418 2.455347 18 C 6.492127 5.910997 5.304214 4.363909 2.818570 19 C 5.941270 4.987336 4.491116 3.864086 2.422901 20 C 4.984047 3.929953 3.168299 2.666628 1.473652 21 C 5.514693 4.809108 2.595999 1.471401 1.576114 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498930 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385774 6.017393 4.834618 4.750672 25 C 10.215645 9.658082 7.288909 6.184711 5.986753 26 C 11.294782 10.882612 8.483280 7.339632 7.202436 27 C 12.588224 12.072722 9.678461 8.584247 8.376429 28 C 12.910125 12.179150 9.842113 8.843017 8.525812 29 C 11.985291 11.104995 8.839441 7.917170 7.532858 30 C 10.620930 9.802403 7.515877 6.549920 6.205129 31 C 14.307710 13.514884 11.197297 10.235466 9.882701 32 H 1.080469 3.133793 4.463158 4.899210 5.536052 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199854 5.465481 4.172769 2.767811 2.221938 35 H 7.560461 6.962910 6.334098 5.356711 3.801080 36 H 5.993250 4.922231 2.756508 2.181300 2.207952 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216930 11.001123 8.601442 7.405142 7.374351 39 H 13.435903 13.013456 10.601819 9.482848 9.313184 40 H 12.418663 11.381284 9.209813 8.389557 7.931442 41 H 9.949249 8.987074 6.786369 5.912692 5.499359 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187089 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734287 4.059665 3.632841 2.647740 22 C 3.128125 4.172701 4.686530 4.607343 3.886697 23 C 4.790085 5.656433 6.386695 6.666195 6.162330 24 C 4.884374 5.635043 6.061670 6.220494 5.790634 25 C 6.137237 6.716058 6.954568 7.133728 6.849816 26 C 7.198894 7.755548 8.104106 8.401493 8.147736 27 C 8.404944 8.860971 9.076071 9.369892 9.205013 28 C 8.695322 9.062551 9.054554 9.247647 9.157052 29 C 7.845700 8.196757 8.046642 8.117327 8.028848 30 C 6.539405 6.989646 6.936554 6.983352 6.796701 31 C 10.057170 10.353700 10.262143 10.457798 10.434429 32 H 5.712763 6.406077 7.117432 6.712077 5.850002 33 H 5.494573 6.094559 5.990098 4.894989 3.895445 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386716 4.374294 3.697514 2.720655 37 H 5.621165 6.436072 7.254277 7.636086 7.173251 38 H 7.241261 7.862673 8.394012 8.766162 8.459467 39 H 9.260112 9.711680 9.997722 10.355033 10.196844 40 H 8.343306 8.613593 8.285644 8.266388 8.245405 41 H 5.996377 6.431540 6.234593 6.137966 5.939586 42 H 4.294286 5.224989 5.239455 4.222165 2.925570 43 H 4.685454 5.878162 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350288 9.046746 9.484216 10.919360 33 H 5.014042 6.459854 8.786274 8.610977 9.787370 34 H 2.967345 3.102835 4.351229 4.743610 6.085942 35 H 4.877094 5.313051 6.774165 6.362239 7.073231 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206890 7.345993 43 H 3.050942 4.061714 6.028469 6.063855 7.327103 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932466 13.255537 13.655726 12.788387 11.412778 33 H 11.072757 12.192596 12.176356 11.025961 9.778853 34 H 7.005862 8.283827 8.744277 8.033635 6.708549 35 H 8.162883 9.021150 8.927879 7.947556 6.963044 36 H 6.255243 7.311945 7.287591 6.188074 4.900787 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728023 9.736721 8.631431 7.368781 43 H 8.446349 9.647094 9.872837 8.940192 7.632243 31 32 33 34 35 31 C 0.000000 32 H 15.068102 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136896 5.622688 6.053732 0.000000 35 H 10.050494 8.158405 6.985634 4.186687 0.000000 36 H 8.601259 6.922398 4.898859 3.975932 5.120998 37 H 6.633199 9.729432 9.759405 5.055990 7.586250 38 H 4.580809 11.775664 11.291998 6.888584 8.508583 39 H 2.671459 14.060662 13.174302 9.059540 9.920930 40 H 2.672927 13.270480 11.201631 8.650078 8.128390 41 H 4.597317 10.792745 8.889345 6.311448 6.307730 42 H 11.037749 5.196473 2.577770 4.780637 6.213935 43 H 11.225295 4.789992 3.559144 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497791 6.335631 4.948827 4.293529 0.000000 41 H 4.081660 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872164 10.704128 8.879241 43 H 3.184675 6.905691 8.509025 10.529479 9.356888 41 42 43 41 H 0.000000 42 H 6.531900 0.000000 43 H 6.980851 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183522 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2422635023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000028 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2304 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000681 0.000000009 -0.000000144 2 9 0.000000248 0.000001160 -0.000000133 3 9 0.000000549 -0.000000290 0.000000324 4 8 -0.000000353 -0.000000145 -0.000000110 5 1 -0.000000496 -0.000000108 -0.000000082 6 7 0.000000295 -0.000000352 0.000000109 7 7 -0.000000208 -0.000000269 0.000000153 8 7 0.000000022 -0.000000620 -0.000000108 9 7 -0.000000220 -0.000000011 0.000000094 10 7 -0.000000124 0.000000100 -0.000000055 11 6 -0.000000117 -0.000000198 0.000000121 12 6 0.000000442 -0.000000678 0.000000376 13 6 0.000000154 -0.000000590 0.000000190 14 6 0.000000011 -0.000000341 -0.000000030 15 6 0.000000283 0.000000316 0.000000069 16 6 0.000000253 0.000000400 -0.000000044 17 6 0.000000186 0.000000820 -0.000000138 18 6 0.000000840 0.000000753 0.000000041 19 6 0.000001187 0.000000310 0.000000199 20 6 0.000000672 0.000000200 0.000000003 21 6 0.000000091 -0.000000140 -0.000000040 22 6 -0.000000162 -0.000000109 -0.000000048 23 6 -0.000000668 0.000000225 -0.000000169 24 6 -0.000000371 -0.000000019 -0.000000141 25 6 -0.000000266 0.000000047 -0.000000094 26 6 -0.000000507 0.000000145 -0.000000295 27 6 -0.000000570 -0.000000042 -0.000000225 28 6 -0.000000197 -0.000000002 -0.000000163 29 6 0.000000187 0.000000114 -0.000000120 30 6 0.000000075 -0.000000163 -0.000000072 31 6 -0.000000070 0.000000195 0.000000349 32 1 -0.000000271 -0.000000146 -0.000000036 33 1 0.000000646 -0.000000743 0.000000296 34 1 -0.000000198 0.000000505 -0.000000141 35 1 0.000000854 0.000001004 0.000000112 36 1 0.000000242 -0.000000386 0.000000153 37 1 -0.000000936 0.000000304 -0.000000358 38 1 -0.000000811 0.000000261 -0.000000255 39 1 -0.000000725 0.000000244 -0.000000193 40 1 0.000000343 -0.000000067 0.000000147 41 1 0.000000234 -0.000000127 0.000000107 42 1 0.000000294 -0.000000747 0.000000221 43 1 -0.000000158 -0.000000820 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001187 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000114 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 90 91 142 DE= -1.55D-11 DEPred=-1.03D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00049 0.00277 0.00324 0.00585 0.00865 Eigenvalues --- 0.01282 0.01537 0.01617 0.01674 0.01829 Eigenvalues --- 0.01905 0.01963 0.02038 0.02080 0.02111 Eigenvalues --- 0.02122 0.02170 0.02181 0.02198 0.02207 Eigenvalues --- 0.02225 0.02234 0.02274 0.02299 0.02406 Eigenvalues --- 0.02482 0.02555 0.02583 0.02627 0.02833 Eigenvalues --- 0.02952 0.03858 0.04401 0.05272 0.05717 Eigenvalues --- 0.05866 0.05935 0.06595 0.06710 0.07572 Eigenvalues --- 0.08190 0.08465 0.09288 0.10452 0.12292 Eigenvalues --- 0.13172 0.14421 0.15709 0.15801 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16059 0.16064 Eigenvalues --- 0.16375 0.17862 0.19458 0.20432 0.21129 Eigenvalues --- 0.22022 0.22590 0.22719 0.22999 0.23943 Eigenvalues --- 0.23996 0.24199 0.24413 0.24516 0.24986 Eigenvalues --- 0.25108 0.25845 0.26260 0.27094 0.28368 Eigenvalues --- 0.29510 0.30360 0.30817 0.31938 0.32805 Eigenvalues --- 0.33196 0.34377 0.34719 0.34947 0.35132 Eigenvalues --- 0.35263 0.35369 0.35373 0.35448 0.35466 Eigenvalues --- 0.35481 0.35643 0.35696 0.35780 0.35887 Eigenvalues --- 0.35997 0.36241 0.37342 0.41046 0.42553 Eigenvalues --- 0.42732 0.42970 0.45641 0.46116 0.46822 Eigenvalues --- 0.46930 0.48202 0.49042 0.49150 0.49706 Eigenvalues --- 0.51380 0.51727 0.52388 0.53094 0.54122 Eigenvalues --- 0.54697 0.56608 0.57502 0.59538 0.60943 Eigenvalues --- 0.64878 0.69575 1.32531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.02311908D-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: 0.46645 0.53355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.232292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674474 5.298309 7.287601 2 9 0 -1.138054 7.910601 3.752537 3 9 0 3.818704 9.714051 3.890305 4 8 0 3.131796 5.688412 4.876420 5 1 0 3.392919 5.428574 3.966917 6 7 0 5.361973 7.361416 0.982681 7 7 0 4.546611 5.968707 2.548544 8 7 0 5.012994 7.103281 3.124345 9 7 0 2.002988 7.549949 8.467928 10 7 0 -0.397024 9.351736 15.462493 11 6 0 4.776001 6.175437 1.265656 12 6 0 5.488607 7.918870 2.171527 13 6 0 4.923104 7.276416 4.564212 14 6 0 3.513677 7.003128 5.051565 15 6 0 2.371927 8.053200 4.904698 16 6 0 1.031620 7.535118 4.535090 17 6 0 0.075985 8.370247 4.094229 18 6 0 0.272298 9.802971 4.216079 19 6 0 1.549451 10.217251 4.189945 20 6 0 2.586991 9.407342 4.364609 21 6 0 3.010242 7.632026 6.282849 22 6 0 2.259077 6.940563 7.350220 23 6 0 1.041866 5.497494 8.870158 24 6 0 1.310616 6.747803 9.347480 25 6 0 0.937092 7.290384 10.666669 26 6 0 0.276719 6.508464 11.620253 27 6 0 -0.068654 7.033713 12.852548 28 6 0 0.244888 8.362063 13.155105 29 6 0 0.905531 9.152216 12.211220 30 6 0 1.246205 8.617256 10.980702 31 6 0 -0.110430 8.910316 14.432044 32 1 0 4.510964 5.444747 0.515149 33 1 0 5.902970 8.892651 2.386232 34 1 0 0.828077 6.477934 4.636236 35 1 0 -0.575431 10.420233 4.506646 36 1 0 3.610420 8.438025 6.691621 37 1 0 0.516797 4.688271 9.354618 38 1 0 0.028920 5.475495 11.404437 39 1 0 -0.579956 6.420433 13.585447 40 1 0 1.148329 10.182092 12.446433 41 1 0 1.757896 9.222411 10.243096 42 1 0 5.251714 8.282810 4.804671 43 1 0 5.584109 6.553581 5.049786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218339 0.000000 3 F 5.969767 5.276444 0.000000 4 O 2.844251 4.942960 4.201194 0.000000 5 H 3.741252 5.170699 4.307258 0.981273 0.000000 6 N 7.589867 7.086894 4.046090 4.788929 4.064322 7 N 5.581869 6.126661 4.044474 2.738480 1.906445 8 N 5.633501 6.235526 2.971387 2.934370 2.477744 9 N 2.563391 5.677246 5.379107 4.199816 5.166356 10 N 9.356828 11.821550 12.321492 11.744678 12.724116 11 C 6.830274 6.646159 4.508546 3.997277 3.125305 12 C 6.898490 6.812657 2.994235 4.224446 3.717110 13 C 4.677965 6.148060 2.759694 2.414129 2.472397 14 C 3.359901 4.914223 2.964907 1.380213 1.915794 15 C 3.708651 3.696996 2.424991 2.484034 2.968252 16 C 3.604566 2.336849 3.596016 2.817369 3.214977 17 C 4.710583 1.342356 3.981876 4.140295 4.435278 18 C 5.629594 2.405208 3.562448 5.053947 5.379192 19 C 5.814387 3.568563 2.343610 4.846179 5.136102 20 C 5.124522 4.060889 1.355047 3.793311 4.079004 21 C 2.870547 4.867078 3.273026 2.402177 3.219501 22 C 1.744329 5.042300 4.700604 2.906753 3.875365 23 C 1.715912 6.063429 7.091481 4.511563 5.438195 24 C 2.544903 6.217030 6.698499 4.942609 5.918346 25 C 3.991265 7.245420 7.752222 6.396094 7.374557 26 C 4.710633 8.115942 9.086998 7.369073 8.333691 27 C 6.084305 9.204496 10.130033 8.698928 9.670233 28 C 6.771847 9.514443 10.021803 9.166203 10.145849 29 C 6.299675 8.790174 8.834017 8.411509 9.381959 30 C 4.983756 7.643979 7.621971 7.028218 7.998079 31 C 8.202167 10.775310 11.278845 10.592575 11.572159 32 H 7.343924 6.962221 5.486151 4.580629 3.628359 33 H 7.404249 7.239285 2.698351 4.914020 4.560565 34 H 3.022853 2.588267 4.469084 2.447071 2.850887 35 H 6.247391 2.680200 4.492994 6.022491 6.399669 36 H 3.736428 5.609314 3.085287 3.329326 4.065478 37 H 2.446410 6.671226 8.125255 5.281360 6.152028 38 H 4.437069 8.114378 9.422844 7.231057 8.163051 39 H 6.782660 9.960833 11.144142 9.495268 10.453882 40 H 7.123322 9.272057 8.975372 9.023991 9.976789 41 H 4.913297 7.227359 6.696760 6.570994 7.513782 42 H 5.279094 6.486498 2.222168 3.351135 3.507651 43 H 4.676406 6.979386 3.801265 2.606226 2.690643 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149270 0.000000 10 N 15.709626 14.235676 13.658467 7.611205 0.000000 11 C 1.352769 1.319530 2.090882 7.839107 15.440183 12 C 1.319146 2.198325 1.341363 7.206268 14.606283 13 C 3.609320 2.432029 1.453021 4.882714 12.303790 14 C 4.483345 2.898636 2.443800 3.775278 11.366484 15 C 4.980076 3.824372 3.323739 3.617455 10.991829 16 C 5.603725 4.330724 4.245942 4.051048 11.169121 17 C 6.216199 5.305000 5.188442 4.849275 11.420353 18 C 6.505447 5.979298 5.563669 5.113669 11.275346 19 C 5.742617 5.452273 4.777912 5.061752 11.472062 20 C 4.829469 4.354585 3.568255 4.541827 11.492191 21 C 5.804795 4.367160 3.777132 2.407461 9.941465 22 C 7.095818 5.406793 5.046638 1.298538 8.870039 23 C 9.184215 7.243485 7.166782 2.301763 7.770744 24 C 9.314498 7.569953 7.249922 1.377109 6.862206 25 C 10.647264 8.982171 8.575233 2.457228 5.387854 26 C 11.821390 10.040877 9.745078 3.741904 4.827104 27 C 13.057291 11.340521 10.975697 4.876792 3.506118 28 C 13.242120 11.693250 11.177455 5.071496 2.591436 29 C 12.212572 10.805531 10.180407 4.217097 3.508166 30 C 10.884719 9.434447 8.843255 2.833002 4.829711 31 C 14.602453 13.098040 12.545075 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600495 16.210367 33 H 2.146465 3.227306 2.130426 7.348451 14.522028 34 H 5.889416 4.294795 4.493374 4.148673 11.267983 35 H 7.551652 7.062971 6.644051 5.529786 11.009273 36 H 6.067868 4.913152 4.058843 2.554953 9.686210 37 H 10.035476 8.012588 8.053842 3.344276 7.738805 38 H 11.857957 9.953875 9.800541 4.101632 5.628009 39 H 13.965016 12.177806 11.882004 5.842637 3.485584 40 H 12.535095 11.281362 10.550641 4.846352 3.489158 41 H 10.109795 8.807363 8.109438 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950833 12.109500 43 H 4.152503 2.770322 2.082225 5.049838 12.329967 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075738 3.610201 1.516141 0.000000 15 C 4.748494 4.147525 2.688462 1.558145 0.000000 16 C 5.153477 5.059488 3.900182 2.590438 1.483726 17 C 5.908313 5.761683 4.991183 3.821418 2.455346 18 C 6.492099 5.910999 5.304213 4.363909 2.818570 19 C 5.941241 4.987335 4.491116 3.864086 2.422902 20 C 4.984023 3.929953 3.168298 2.666628 1.473652 21 C 5.514688 4.809109 2.595999 1.471400 1.576113 22 C 6.628895 6.181085 3.869326 2.619495 2.689103 23 C 8.498930 8.396917 6.063806 4.791495 4.901588 24 C 8.812059 8.385780 6.017405 4.834620 4.750658 25 C 10.215643 9.658090 7.288928 6.184714 5.986730 26 C 11.294783 10.882620 8.483299 7.339635 7.202415 27 C 12.588225 12.072732 9.678486 8.584251 8.376402 28 C 12.910124 12.179161 9.842143 8.843022 8.525778 29 C 11.985288 11.105006 8.839472 7.917175 7.532822 30 C 10.620926 9.802412 7.515903 6.549924 6.205097 31 C 14.307709 13.514897 11.197331 10.235473 9.882665 32 H 1.080469 3.133793 4.463158 4.899205 5.536032 33 H 3.147857 1.079836 2.883739 4.047595 4.417649 34 H 5.199848 5.465494 4.172770 2.767811 2.221938 35 H 7.560432 6.962912 6.334097 5.356711 3.801080 36 H 5.993244 4.922230 2.756509 2.181300 2.207951 37 H 9.261954 9.314100 7.004430 5.732026 5.879289 38 H 11.216933 11.001131 8.601456 7.405145 7.374337 39 H 13.435905 13.013467 10.601843 9.482853 9.313159 40 H 12.418658 11.381295 9.209848 8.389562 7.931402 41 H 9.949243 8.987082 6.786396 5.912696 5.499325 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887887 3.187084 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734286 4.059665 3.632843 2.647741 22 C 3.128115 4.172692 4.686524 4.607341 3.886695 23 C 4.790076 5.656423 6.386690 6.666193 6.162328 24 C 4.884343 5.635005 6.061636 6.220472 5.790620 25 C 6.137189 6.715994 6.954506 7.133687 6.849791 26 C 7.198849 7.755486 8.104048 8.401454 8.147713 27 C 8.404887 8.860891 9.075992 9.369839 9.204981 28 C 8.695254 9.062453 9.054454 9.247578 9.157012 29 C 7.845628 8.196655 8.046536 8.117252 8.028805 30 C 6.539342 6.989559 6.936465 6.983289 6.796664 31 C 10.057095 10.353591 10.262030 10.457719 10.434384 32 H 5.712741 6.406044 7.117393 6.712039 5.849972 33 H 5.494592 6.094581 5.990117 4.895005 3.895459 34 H 1.081341 2.107193 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386715 4.374294 3.697516 2.720656 37 H 5.621160 6.436066 7.254276 7.636088 7.173251 38 H 7.241228 7.862629 8.393972 8.766137 8.459452 39 H 9.260058 9.711604 9.997647 10.354982 10.196815 40 H 8.343228 8.613479 8.285523 8.266301 8.245355 41 H 5.996313 6.431451 6.234500 6.137898 5.939546 42 H 4.294288 5.224991 5.239457 4.222168 2.925573 43 H 4.685454 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819411 7.723129 6.626441 5.705140 4.230784 32 H 6.348442 7.350283 9.046745 9.484211 10.919354 33 H 5.014048 6.459860 8.786280 8.610985 9.787382 34 H 2.967341 3.102821 4.351214 4.743574 6.085892 35 H 4.877094 5.313045 6.774160 6.362200 7.073158 36 H 1.084869 2.121856 4.471041 3.898658 4.925928 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206900 7.346011 43 H 3.050947 4.061723 6.028476 6.063880 7.327142 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932462 13.255532 13.655717 12.788376 11.412768 33 H 11.072768 12.192610 12.176372 11.025977 9.778867 34 H 7.005813 8.283768 8.744208 8.033565 6.708486 35 H 8.162812 9.021055 8.927756 7.947426 6.962937 36 H 6.255252 7.311956 7.287606 6.188091 4.900802 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622704 9.728046 9.736751 8.631462 7.368807 43 H 8.446387 9.647143 9.872896 8.940254 7.632296 31 32 33 34 35 31 C 0.000000 32 H 15.068093 0.000000 33 H 13.463391 4.162533 0.000000 34 H 10.136821 5.622677 6.053753 0.000000 35 H 10.050354 8.158365 6.985653 4.186687 0.000000 36 H 8.601275 6.922391 4.898862 3.975927 5.120998 37 H 6.633199 9.729432 9.759410 5.055979 7.586250 38 H 4.580810 11.775664 11.292008 6.888547 8.508537 39 H 2.671459 14.060659 13.174316 9.059483 9.920839 40 H 2.672927 13.270467 11.201648 8.650002 8.128240 41 H 4.597318 10.792733 8.889359 6.311386 6.307619 42 H 11.037783 5.196471 2.577769 4.780639 6.213937 43 H 11.225361 4.789998 3.559135 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619242 2.249334 0.000000 39 H 8.315934 4.701400 2.453659 0.000000 40 H 6.497809 6.335631 4.948827 4.293530 0.000000 41 H 4.081676 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872175 10.704151 8.879277 43 H 3.184681 6.905695 8.509053 10.529527 9.356956 41 42 43 41 H 0.000000 42 H 6.531927 0.000000 43 H 6.980904 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183550 0.0636784 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2440653962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000054 -0.000027 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2458 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3325 1220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000638 0.000000178 -0.000000289 2 9 0.000000241 0.000001163 -0.000000210 3 9 0.000001024 -0.000000165 0.000000170 4 8 -0.000000489 -0.000000029 -0.000000039 5 1 -0.000000357 -0.000000151 -0.000000145 6 7 0.000000244 -0.000000561 0.000000204 7 7 -0.000000202 -0.000000409 -0.000000093 8 7 0.000000192 -0.000000467 0.000000382 9 7 -0.000000045 -0.000000156 -0.000000070 10 7 0.000000079 0.000000009 -0.000000063 11 6 -0.000000016 -0.000000338 -0.000000059 12 6 0.000000330 -0.000000453 0.000000088 13 6 -0.000000081 -0.000000565 0.000000124 14 6 -0.000000096 -0.000000178 0.000000064 15 6 0.000000151 -0.000000134 0.000000038 16 6 0.000000050 0.000000553 -0.000000085 17 6 0.000000665 0.000000803 0.000000034 18 6 0.000000699 0.000000725 0.000000051 19 6 0.000000644 0.000000475 0.000000143 20 6 0.000000615 -0.000000081 0.000000342 21 6 0.000000018 -0.000000226 0.000000096 22 6 -0.000000252 -0.000000028 -0.000000028 23 6 -0.000000737 0.000000128 -0.000000252 24 6 -0.000000360 0.000000171 -0.000000092 25 6 -0.000000344 0.000000057 -0.000000079 26 6 -0.000000596 0.000000206 -0.000000159 27 6 -0.000000464 0.000000185 -0.000000186 28 6 -0.000000095 0.000000084 -0.000000081 29 6 0.000000114 -0.000000112 0.000000055 30 6 0.000000007 -0.000000016 0.000000070 31 6 -0.000000152 0.000000081 -0.000000037 32 1 -0.000000178 -0.000000173 0.000000004 33 1 0.000000644 -0.000000677 0.000000342 34 1 -0.000000147 0.000000647 -0.000000184 35 1 0.000001015 0.000000909 0.000000008 36 1 0.000000271 -0.000000389 0.000000156 37 1 -0.000000979 0.000000245 -0.000000294 38 1 -0.000000882 0.000000254 -0.000000293 39 1 -0.000000724 0.000000262 -0.000000252 40 1 0.000000416 -0.000000164 0.000000148 41 1 0.000000252 -0.000000146 0.000000104 42 1 0.000000346 -0.000000686 0.000000250 43 1 -0.000000183 -0.000000832 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000072 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 90 91 143 DE= 1.50D-11 DEPred=-7.23D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00266 0.00339 0.00571 0.00866 Eigenvalues --- 0.01282 0.01535 0.01622 0.01669 0.01830 Eigenvalues --- 0.01904 0.01968 0.02040 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02405 Eigenvalues --- 0.02473 0.02553 0.02584 0.02631 0.02839 Eigenvalues --- 0.02940 0.03851 0.04409 0.05273 0.05714 Eigenvalues --- 0.05869 0.05930 0.06585 0.06709 0.07578 Eigenvalues --- 0.08189 0.08464 0.09288 0.10451 0.12296 Eigenvalues --- 0.13172 0.14438 0.15746 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16394 0.17872 0.19460 0.20623 0.21127 Eigenvalues --- 0.22031 0.22589 0.22700 0.23010 0.23953 Eigenvalues --- 0.24034 0.24201 0.24439 0.24519 0.24987 Eigenvalues --- 0.25108 0.25850 0.26336 0.27091 0.28369 Eigenvalues --- 0.29506 0.30494 0.30818 0.31969 0.32808 Eigenvalues --- 0.33214 0.34378 0.34762 0.34959 0.35145 Eigenvalues --- 0.35295 0.35373 0.35387 0.35451 0.35469 Eigenvalues --- 0.35484 0.35648 0.35704 0.35775 0.35889 Eigenvalues --- 0.36002 0.36241 0.37466 0.41059 0.42553 Eigenvalues --- 0.42736 0.43263 0.45580 0.46122 0.46898 Eigenvalues --- 0.46947 0.48189 0.49037 0.49151 0.49818 Eigenvalues --- 0.51382 0.51730 0.52384 0.53240 0.54326 Eigenvalues --- 0.54714 0.56716 0.57513 0.59545 0.61132 Eigenvalues --- 0.64884 0.69688 1.32619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.00441193D-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: 0.85113 0.14887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 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-0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.749491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298334 7.287580 2 9 0 -1.138055 7.910591 3.752470 3 9 0 3.818694 9.714058 3.890299 4 8 0 3.131785 5.688421 4.876423 5 1 0 3.392931 5.428575 3.966929 6 7 0 5.362007 7.361398 0.982705 7 7 0 4.546651 5.968692 2.548574 8 7 0 5.013007 7.103281 3.124368 9 7 0 2.002963 7.549960 8.467923 10 7 0 -0.396934 9.351700 15.462539 11 6 0 4.776053 6.175411 1.265686 12 6 0 5.488616 7.918868 2.171547 13 6 0 4.923094 7.276429 4.564231 14 6 0 3.513661 7.003139 5.051567 15 6 0 2.371909 8.053207 4.904681 16 6 0 1.031609 7.535119 4.535055 17 6 0 0.075978 8.370243 4.094179 18 6 0 0.272283 9.802968 4.216027 19 6 0 1.549435 10.217252 4.189909 20 6 0 2.586975 9.407347 4.364589 21 6 0 3.010209 7.632042 6.282842 22 6 0 2.259038 6.940580 7.350209 23 6 0 1.041816 5.497515 8.870141 24 6 0 1.310585 6.747816 9.347473 25 6 0 0.937083 7.290388 10.666671 26 6 0 0.276723 6.508462 11.620260 27 6 0 -0.068626 7.033702 12.852566 28 6 0 0.244927 8.362047 13.155129 29 6 0 0.905555 9.152206 12.211239 30 6 0 1.246205 8.617256 10.980711 31 6 0 -0.110363 8.910289 14.432081 32 1 0 4.511038 5.444708 0.515184 33 1 0 5.902960 8.892659 2.386245 34 1 0 0.828069 6.477934 4.636200 35 1 0 -0.575452 10.420227 4.506579 36 1 0 3.610380 8.438044 6.691617 37 1 0 0.516738 4.688295 9.354597 38 1 0 0.028917 5.475495 11.404439 39 1 0 -0.579917 6.420417 13.585468 40 1 0 1.148363 10.182079 12.446458 41 1 0 1.757887 9.222415 10.243101 42 1 0 5.251695 8.282827 4.804687 43 1 0 5.584094 6.553602 5.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170709 4.307263 0.981273 0.000000 6 N 7.589863 7.086890 4.046100 4.788923 4.064315 7 N 5.581873 6.126681 4.044492 2.738481 1.906444 8 N 5.633504 6.235529 2.971396 2.934369 2.477740 9 N 2.563391 5.677283 5.379112 4.199814 5.166356 10 N 9.356828 11.821666 12.321508 11.744672 12.724112 11 C 6.830273 6.646173 4.508564 3.997274 3.125301 12 C 6.898487 6.812647 2.994238 4.224441 3.717103 13 C 4.677971 6.148060 2.759695 2.414129 2.472394 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696995 2.424992 2.484033 2.968258 16 C 3.604552 2.336849 3.596015 2.817368 3.214986 17 C 4.710566 1.342356 3.981875 4.140294 4.435289 18 C 5.629577 2.405208 3.562448 5.053946 5.379202 19 C 5.814373 3.568562 2.343610 4.846178 5.136110 20 C 5.124513 4.060889 1.355048 3.793311 4.079011 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042310 4.700605 2.906752 3.875366 23 C 1.715912 6.063442 7.091482 4.511563 5.438196 24 C 2.544903 6.217069 6.698503 4.942608 5.918345 25 C 3.991265 7.245483 7.752230 6.396091 7.374556 26 C 4.710633 8.116014 9.087007 7.369069 8.333689 27 C 6.084305 9.204584 10.130044 8.698923 9.670230 28 C 6.771846 9.514539 10.021817 9.166198 10.145846 29 C 6.299675 8.790263 8.834030 8.411506 9.381957 30 C 4.983756 7.644053 7.621982 7.028215 7.998078 31 C 8.202167 10.775418 11.278860 10.592570 11.572156 32 H 7.343923 6.962245 5.486173 4.580627 3.628357 33 H 7.404246 7.239262 2.698340 4.914014 4.560558 34 H 3.022842 2.588267 4.469083 2.447069 2.850894 35 H 6.247372 2.680201 4.492994 6.022490 6.399679 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671234 8.125255 5.281360 6.152030 38 H 4.437069 8.114441 9.422851 7.231052 8.163048 39 H 6.782660 9.960923 11.144153 9.495263 10.453878 40 H 7.123322 9.272151 8.975386 9.023987 9.976788 41 H 4.913297 7.227424 6.696770 6.570992 7.513783 42 H 5.279100 6.486496 2.222166 3.351135 3.507648 43 H 4.676415 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235669 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303762 14 C 4.483343 2.898642 2.443801 3.775276 11.366479 15 C 4.980078 3.824388 3.323743 3.617468 10.991859 16 C 5.603723 4.330741 4.245945 4.051074 11.169182 17 C 6.216200 5.305022 5.188447 4.849307 11.420443 18 C 6.505453 5.979322 5.563676 5.113699 11.275440 19 C 5.742627 5.452297 4.777921 5.061772 11.472128 20 C 4.829477 4.354606 3.568263 4.541840 11.492228 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821386 10.040872 9.745069 3.741904 4.827104 27 C 13.057288 11.340515 10.975685 4.876792 3.506118 28 C 13.242118 11.693245 11.177443 5.071496 2.591436 29 C 12.212573 10.805528 10.180397 4.217098 3.508166 30 C 10.884719 9.434446 8.843248 2.833003 4.829710 31 C 14.602452 13.098034 12.545061 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889408 4.294806 4.493373 4.148701 11.268043 35 H 7.551658 7.062994 6.644059 5.529820 11.009391 36 H 6.067869 4.913157 4.058845 2.554946 9.686197 37 H 10.035472 8.012588 8.053841 3.344276 7.738805 38 H 11.857952 9.953869 9.800531 4.101632 5.628009 39 H 13.965011 12.177799 11.881991 5.842637 3.485584 40 H 12.535097 11.281361 10.550632 4.846352 3.489157 41 H 10.109797 8.807364 8.109433 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950824 12.109473 43 H 4.152504 2.770316 2.082224 5.049817 12.329913 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558145 0.000000 16 C 5.153488 5.059480 3.900182 2.590438 1.483726 17 C 5.908330 5.761676 4.991183 3.821418 2.455346 18 C 6.492120 5.910995 5.304214 4.363909 2.818570 19 C 5.941264 4.987334 4.491116 3.864086 2.422902 20 C 4.984042 3.929953 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576114 22 C 6.628897 6.181082 3.869323 2.619494 2.689105 23 C 8.498930 8.396913 6.063804 4.791495 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750669 25 C 10.215644 9.658084 7.288913 6.184712 5.986748 26 C 11.294781 10.882612 8.483282 7.339632 7.202433 27 C 12.588223 12.072723 9.678465 8.584247 8.376424 28 C 12.910125 12.179153 9.842120 8.843018 8.525804 29 C 11.985291 11.104999 8.839451 7.917172 7.532847 30 C 10.620929 9.802406 7.515886 6.549922 6.205119 31 C 14.307710 13.514887 11.197305 10.235468 9.882693 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199852 5.465483 4.172769 2.767811 2.221938 35 H 7.560454 6.962909 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207952 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216929 11.001122 8.601440 7.405142 7.374352 39 H 13.435903 13.013457 10.601821 9.482849 9.313182 40 H 12.418663 11.381288 9.209826 8.389559 7.931429 41 H 9.949248 8.987078 6.786381 5.912694 5.499346 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059665 3.632842 2.647740 22 C 3.128123 4.172699 4.686529 4.607343 3.886697 23 C 4.790084 5.656432 6.386696 6.666195 6.162329 24 C 4.884367 5.635035 6.061663 6.220490 5.790631 25 C 6.137226 6.716044 6.954555 7.133719 6.849810 26 C 7.198889 7.755541 8.104101 8.401490 8.147733 27 C 8.404935 8.860959 9.076060 9.369885 9.205008 28 C 8.695306 9.062528 9.054532 9.247631 9.157042 29 C 7.845678 8.196727 8.046611 8.117305 8.028835 30 C 6.539385 6.989619 6.936526 6.983332 6.796688 31 C 10.057152 10.353675 10.262117 10.457780 10.434418 32 H 5.712758 6.406069 7.117423 6.712069 5.849996 33 H 5.494575 6.094561 5.990099 4.894991 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621165 6.436071 7.254278 7.636088 7.173251 38 H 7.241262 7.862677 8.394017 8.766166 8.459469 39 H 9.260106 9.711673 9.997716 10.355029 10.196841 40 H 8.343280 8.613555 8.285604 8.266359 8.245388 41 H 5.996352 6.431505 6.234556 6.137938 5.939570 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046745 9.484214 10.919358 33 H 5.014043 6.459854 8.786275 8.610978 9.787373 34 H 2.967344 3.102831 4.351226 4.743601 6.085930 35 H 4.877095 5.313051 6.774166 6.362232 7.073216 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345997 43 H 3.050943 4.061716 6.028470 6.063860 7.327112 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255536 13.655723 12.788384 11.412776 33 H 11.072758 12.192598 12.176360 11.025966 9.778857 34 H 7.005855 8.283816 8.744260 8.033614 6.708529 35 H 8.162877 9.021138 8.927852 7.947518 6.963011 36 H 6.255244 7.311946 7.287594 6.188080 4.900792 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728026 9.736729 8.631441 7.368790 43 H 8.446353 9.647101 9.872851 8.940211 7.632260 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136877 5.622685 6.053735 0.000000 35 H 10.050463 8.158395 6.985636 4.186687 0.000000 36 H 8.601263 6.922396 4.898859 3.975931 5.120999 37 H 6.633199 9.729431 9.759406 5.055988 7.586252 38 H 4.580810 11.775663 11.291998 6.888584 8.508591 39 H 2.671459 14.060661 13.174304 9.059533 9.920924 40 H 2.672927 13.270477 11.201637 8.650053 8.128341 41 H 4.597318 10.792742 8.889351 6.311425 6.307687 42 H 11.037758 5.196473 2.577770 4.780638 6.213936 43 H 11.225311 4.789993 3.559143 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081668 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872162 10.704130 8.879255 43 H 3.184676 6.905691 8.509023 10.529484 9.356911 41 42 43 41 H 0.000000 42 H 6.531912 0.000000 43 H 6.980872 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426966096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000051 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3068. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2081 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2268 210. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000693 0.000000094 -0.000000138 2 9 0.000000254 0.000001152 -0.000000162 3 9 0.000000553 -0.000000271 0.000000351 4 8 -0.000000349 -0.000000156 -0.000000106 5 1 -0.000000479 -0.000000095 -0.000000064 6 7 0.000000327 -0.000000364 0.000000213 7 7 -0.000000192 -0.000000348 0.000000100 8 7 0.000000006 -0.000000542 -0.000000112 9 7 -0.000000132 -0.000000020 -0.000000033 10 7 -0.000000086 0.000000112 0.000000047 11 6 -0.000000038 -0.000000205 0.000000155 12 6 0.000000382 -0.000000647 0.000000237 13 6 0.000000125 -0.000000616 0.000000215 14 6 -0.000000049 -0.000000311 0.000000031 15 6 0.000000304 0.000000314 0.000000100 16 6 0.000000192 0.000000473 -0.000000070 17 6 0.000000256 0.000000806 -0.000000132 18 6 0.000000790 0.000000719 0.000000051 19 6 0.000001143 0.000000346 0.000000180 20 6 0.000000728 0.000000130 0.000000022 21 6 0.000000083 -0.000000154 0.000000000 22 6 -0.000000144 -0.000000072 -0.000000059 23 6 -0.000000694 0.000000165 -0.000000205 24 6 -0.000000390 -0.000000042 -0.000000117 25 6 -0.000000277 0.000000069 -0.000000112 26 6 -0.000000592 0.000000134 -0.000000218 27 6 -0.000000550 0.000000172 -0.000000148 28 6 -0.000000198 0.000000035 -0.000000035 29 6 0.000000135 -0.000000008 0.000000056 30 6 0.000000085 -0.000000082 -0.000000013 31 6 -0.000000003 0.000000035 -0.000000069 32 1 -0.000000254 -0.000000168 -0.000000032 33 1 0.000000623 -0.000000736 0.000000310 34 1 -0.000000203 0.000000481 -0.000000146 35 1 0.000000872 0.000001001 0.000000086 36 1 0.000000214 -0.000000416 0.000000133 37 1 -0.000000953 0.000000296 -0.000000340 38 1 -0.000000855 0.000000254 -0.000000291 39 1 -0.000000723 0.000000260 -0.000000257 40 1 0.000000388 -0.000000123 0.000000132 41 1 0.000000265 -0.000000136 0.000000094 42 1 0.000000299 -0.000000729 0.000000214 43 1 -0.000000172 -0.000000807 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001152 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000043 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 90 91 144 DE= -2.36D-11 DEPred=-2.75D-11 R= 8.60D-01 Trust test= 8.60D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00268 0.00334 0.00574 0.00865 Eigenvalues --- 0.01282 0.01536 0.01622 0.01670 0.01830 Eigenvalues --- 0.01905 0.01970 0.02040 0.02080 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02406 Eigenvalues --- 0.02475 0.02554 0.02584 0.02631 0.02843 Eigenvalues --- 0.02946 0.03853 0.04408 0.05272 0.05715 Eigenvalues --- 0.05868 0.05932 0.06588 0.06712 0.07577 Eigenvalues --- 0.08189 0.08466 0.09288 0.10450 0.12295 Eigenvalues --- 0.13173 0.14438 0.15744 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16392 0.17870 0.19459 0.20598 0.21128 Eigenvalues --- 0.22030 0.22589 0.22702 0.23008 0.23952 Eigenvalues --- 0.24029 0.24200 0.24435 0.24519 0.24987 Eigenvalues --- 0.25108 0.25850 0.26337 0.27092 0.28370 Eigenvalues --- 0.29504 0.30486 0.30818 0.31968 0.32814 Eigenvalues --- 0.33213 0.34378 0.34758 0.34961 0.35145 Eigenvalues --- 0.35296 0.35372 0.35386 0.35451 0.35469 Eigenvalues --- 0.35484 0.35648 0.35704 0.35775 0.35889 Eigenvalues --- 0.36001 0.36241 0.37457 0.41060 0.42553 Eigenvalues --- 0.42736 0.43248 0.45590 0.46120 0.46884 Eigenvalues --- 0.46934 0.48188 0.49037 0.49159 0.49805 Eigenvalues --- 0.51382 0.51727 0.52387 0.53218 0.54319 Eigenvalues --- 0.54708 0.56687 0.57512 0.59548 0.61110 Eigenvalues --- 0.64881 0.69711 1.32610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.29653561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.77445610D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 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2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 -0.00000 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0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84273 0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06644 0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20000 0.00000 0.00000 -0.00000 -0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 -0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 0.00002 0.00002 -0.12200 D76 2.99480 0.00000 0.00000 0.00002 0.00002 2.99481 D77 1.21133 0.00000 0.00000 0.00002 0.00002 1.21135 D78 -1.95504 0.00000 0.00000 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0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000021 0.000004 NO Predicted change in Energy=-5.978558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674448 5.298319 7.287592 2 9 0 -1.138054 7.910597 3.752506 3 9 0 3.818700 9.714054 3.890304 4 8 0 3.131791 5.688416 4.876421 5 1 0 3.392923 5.428574 3.966922 6 7 0 5.361988 7.361409 0.982692 7 7 0 4.546628 5.968701 2.548557 8 7 0 5.012999 7.103281 3.124355 9 7 0 2.002977 7.549953 8.467926 10 7 0 -0.396986 9.351720 15.462513 11 6 0 4.776024 6.175426 1.265669 12 6 0 5.488611 7.918869 2.171536 13 6 0 4.923099 7.276422 4.564220 14 6 0 3.513670 7.003132 5.051566 15 6 0 2.371919 8.053203 4.904691 16 6 0 1.031615 7.535119 4.535074 17 6 0 0.075982 8.370245 4.094206 18 6 0 0.272291 9.802970 4.216054 19 6 0 1.549444 10.217251 4.189928 20 6 0 2.586984 9.407344 4.364600 21 6 0 3.010228 7.632033 6.282846 22 6 0 2.259060 6.940571 7.350216 23 6 0 1.041845 5.497503 8.870151 24 6 0 1.310603 6.747809 9.347477 25 6 0 0.937089 7.290385 10.666670 26 6 0 0.276721 6.508463 11.620256 27 6 0 -0.068642 7.033708 12.852556 28 6 0 0.244905 8.362056 13.155115 29 6 0 0.905542 9.152212 12.211229 30 6 0 1.246205 8.617256 10.980706 31 6 0 -0.110401 8.910304 14.432060 32 1 0 4.510996 5.444731 0.515164 33 1 0 5.902966 8.892655 2.386239 34 1 0 0.828072 6.477935 4.636221 35 1 0 -0.575440 10.420231 4.506613 36 1 0 3.610402 8.438033 6.691619 37 1 0 0.516772 4.688281 9.354610 38 1 0 0.028919 5.475495 11.404438 39 1 0 -0.579939 6.420426 13.585457 40 1 0 1.148344 10.182086 12.446444 41 1 0 1.757892 9.222412 10.243099 42 1 0 5.251705 8.282817 4.804678 43 1 0 5.584102 6.553590 5.049801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218333 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844251 4.942960 4.201195 0.000000 5 H 3.741253 5.170703 4.307261 0.981273 0.000000 6 N 7.589865 7.086891 4.046095 4.788926 4.064320 7 N 5.581871 6.126669 4.044482 2.738481 1.906445 8 N 5.633502 6.235527 2.971391 2.934370 2.477743 9 N 2.563391 5.677263 5.379108 4.199815 5.166356 10 N 9.356828 11.821602 12.321498 11.744675 12.724115 11 C 6.830274 6.646165 4.508554 3.997276 3.125304 12 C 6.898488 6.812652 2.994236 4.224444 3.717107 13 C 4.677967 6.148060 2.759694 2.414129 2.472396 14 C 3.359901 4.914223 2.964906 1.380213 1.915794 15 C 3.708648 3.696996 2.424991 2.484034 2.968255 16 C 3.604561 2.336849 3.596016 2.817369 3.214981 17 C 4.710577 1.342356 3.981876 4.140294 4.435282 18 C 5.629588 2.405208 3.562448 5.053947 5.379196 19 C 5.814382 3.568563 2.343610 4.846178 5.136105 20 C 5.124519 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867079 3.273025 2.402177 3.219501 22 C 1.744329 5.042306 4.700604 2.906752 3.875365 23 C 1.715912 6.063437 7.091481 4.511562 5.438196 24 C 2.544903 6.217049 6.698500 4.942608 5.918345 25 C 3.991265 7.245450 7.752225 6.396093 7.374557 26 C 4.710633 8.115975 9.087001 7.369071 8.333690 27 C 6.084305 9.204536 10.130037 8.698926 9.670232 28 C 6.771847 9.514486 10.021808 9.166201 10.145848 29 C 6.299675 8.790215 8.834022 8.411508 9.381958 30 C 4.983756 7.644013 7.621975 7.028217 7.998078 31 C 8.202167 10.775359 11.278851 10.592573 11.572158 32 H 7.343925 6.962231 5.486161 4.580629 3.628358 33 H 7.404247 7.239274 2.698346 4.914018 4.560562 34 H 3.022848 2.588267 4.469084 2.447070 2.850891 35 H 6.247385 2.680201 4.492994 6.022491 6.399673 36 H 3.736429 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281360 6.152029 38 H 4.437069 8.114408 9.422847 7.231055 8.163049 39 H 6.782660 9.960874 11.144146 9.495266 10.453880 40 H 7.123322 9.272100 8.975377 9.023989 9.976788 41 H 4.913297 7.227389 6.696763 6.570993 7.513782 42 H 5.279096 6.486497 2.222166 3.351135 3.507650 43 H 4.676409 6.979386 3.801264 2.606227 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149268 0.000000 10 N 15.709625 14.235673 13.658461 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606278 13 C 3.609320 2.432028 1.453021 4.882709 12.303778 14 C 4.483345 2.898639 2.443800 3.775277 11.366482 15 C 4.980077 3.824380 3.323741 3.617461 10.991842 16 C 5.603724 4.330732 4.245943 4.051059 11.169147 17 C 6.216199 5.305009 5.188444 4.849290 11.420394 18 C 6.505449 5.979308 5.563671 5.113684 11.275389 19 C 5.742620 5.452283 4.777915 5.061762 11.472093 20 C 4.829472 4.354594 3.568258 4.541833 11.492208 21 C 5.804795 4.367163 3.777133 2.407461 9.941465 22 C 7.095818 5.406795 5.046638 1.298538 8.870039 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249920 1.377109 6.862206 25 C 10.647263 8.982170 8.575230 2.457228 5.387854 26 C 11.821388 10.040875 9.745074 3.741904 4.827104 27 C 13.057289 11.340519 10.975692 4.876792 3.506118 28 C 13.242119 11.693248 11.177450 5.071496 2.591436 29 C 12.212572 10.805530 10.180402 4.217098 3.508166 30 C 10.884719 9.434446 8.843252 2.833003 4.829711 31 C 14.602453 13.098038 12.545069 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348447 14.522020 34 H 5.889413 4.294801 4.493374 4.148685 11.268008 35 H 7.551653 7.062980 6.644054 5.529803 11.009328 36 H 6.067868 4.913154 4.058844 2.554950 9.686205 37 H 10.035474 8.012588 8.053841 3.344276 7.738805 38 H 11.857955 9.953873 9.800536 4.101632 5.628009 39 H 13.965014 12.177804 11.881998 5.842637 3.485584 40 H 12.535096 11.281362 10.550637 4.846352 3.489158 41 H 10.109796 8.807364 8.109435 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950829 12.109488 43 H 4.152504 2.770319 2.082225 5.049829 12.329943 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748500 4.147523 2.688463 1.558146 0.000000 16 C 5.153482 5.059485 3.900182 2.590438 1.483726 17 C 5.908320 5.761679 4.991183 3.821418 2.455346 18 C 6.492107 5.910996 5.304213 4.363909 2.818570 19 C 5.941250 4.987334 4.491116 3.864086 2.422902 20 C 4.984031 3.929952 3.168298 2.666628 1.473652 21 C 5.514690 4.809108 2.595999 1.471400 1.576113 22 C 6.628896 6.181083 3.869325 2.619494 2.689104 23 C 8.498930 8.396915 6.063804 4.791495 4.901589 24 C 8.812059 8.385777 6.017400 4.834620 4.750663 25 C 10.215644 9.658087 7.288921 6.184713 5.986738 26 C 11.294782 10.882616 8.483291 7.339634 7.202423 27 C 12.588224 12.072728 9.678476 8.584249 8.376412 28 C 12.910125 12.179157 9.842133 8.843020 8.525789 29 C 11.985289 11.105002 8.839462 7.917174 7.532833 30 C 10.620928 9.802409 7.515895 6.549923 6.205107 31 C 14.307710 13.514892 11.197319 10.235471 9.882677 32 H 1.080469 3.133793 4.463158 4.899206 5.536039 33 H 3.147857 1.079836 2.883739 4.047592 4.417643 34 H 5.199851 5.465490 4.172770 2.767811 2.221938 35 H 7.560440 6.962910 6.334097 5.356712 3.801080 36 H 5.993246 4.922230 2.756509 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216931 11.001127 8.601449 7.405143 7.374344 39 H 13.435904 13.013462 10.601833 9.482851 9.313169 40 H 12.418660 11.381292 9.209838 8.389561 7.931413 41 H 9.949245 8.987080 6.786389 5.912695 5.499334 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734287 4.059666 3.632843 2.647741 22 C 3.128119 4.172696 4.686528 4.607343 3.886696 23 C 4.790081 5.656429 6.386695 6.666196 6.162329 24 C 4.884354 5.635020 6.061650 6.220482 5.790626 25 C 6.137206 6.716017 6.954530 7.133703 6.849800 26 C 7.198867 7.755512 8.104073 8.401471 8.147722 27 C 8.404908 8.860923 9.076024 9.369861 9.204993 28 C 8.695277 9.062488 9.054491 9.247603 9.157026 29 C 7.845650 8.196688 8.046571 8.117277 8.028818 30 C 6.539361 6.989587 6.936494 6.983310 6.796675 31 C 10.057120 10.353629 10.262070 10.457747 10.434399 32 H 5.712749 6.406054 7.117405 6.712051 5.849982 33 H 5.494584 6.094571 5.990108 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374295 3.697516 2.720656 37 H 5.621163 6.436071 7.254279 7.636090 7.173251 38 H 7.241244 7.862652 8.393994 8.766152 8.459460 39 H 9.260079 9.711636 9.997680 10.355004 10.196827 40 H 8.343251 8.613513 8.285561 8.266328 8.245369 41 H 5.996330 6.431476 6.234526 6.137918 5.939557 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723129 6.626441 5.705140 4.230784 32 H 6.348445 7.350285 9.046746 9.484213 10.919356 33 H 5.014045 6.459857 8.786277 8.610982 9.787377 34 H 2.967342 3.102825 4.351219 4.743585 6.085908 35 H 4.877096 5.313050 6.774166 6.362217 7.073187 36 H 1.084869 2.121855 4.471041 3.898656 4.925925 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206896 7.346005 43 H 3.050945 4.061719 6.028473 6.063871 7.327128 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932463 13.255534 13.655720 12.788379 11.412772 33 H 11.072763 12.192604 12.176366 11.025971 9.778862 34 H 7.005831 8.283788 8.744230 8.033586 6.708504 35 H 8.162844 9.021095 8.927801 7.947470 6.962973 36 H 6.255249 7.311952 7.287601 6.188086 4.900798 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622697 9.728037 9.736741 8.631452 7.368799 43 H 8.446372 9.647124 9.872876 8.940235 7.632280 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463384 4.162533 0.000000 34 H 10.136845 5.622682 6.053746 0.000000 35 H 10.050405 8.158377 6.985644 4.186687 0.000000 36 H 8.601270 6.922393 4.898860 3.975928 5.121000 37 H 6.633199 9.729432 9.759408 5.055983 7.586254 38 H 4.580810 11.775664 11.292003 6.888563 8.508564 39 H 2.671459 14.060660 13.174310 9.059504 9.920880 40 H 2.672927 13.270472 11.201643 8.650023 8.128287 41 H 4.597318 10.792737 8.889354 6.311402 6.307652 42 H 11.037772 5.196472 2.577769 4.780639 6.213937 43 H 11.225339 4.789996 3.559138 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249334 0.000000 39 H 8.315930 4.701401 2.453659 0.000000 40 H 6.497805 6.335631 4.948827 4.293530 0.000000 41 H 4.081673 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872169 10.704141 8.879267 43 H 3.184679 6.905692 8.509039 10.529508 9.356936 41 42 43 41 H 0.000000 42 H 6.531920 0.000000 43 H 6.980890 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183540 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434138320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000029 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1683 195. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1186 248. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000703 0.000000134 -0.000000265 2 9 0.000000311 0.000001170 -0.000000207 3 9 0.000000869 -0.000000222 0.000000232 4 8 -0.000000458 -0.000000073 -0.000000073 5 1 -0.000000376 -0.000000124 -0.000000093 6 7 0.000000299 -0.000000488 0.000000157 7 7 -0.000000128 -0.000000339 -0.000000025 8 7 0.000000080 -0.000000487 0.000000253 9 7 -0.000000011 -0.000000117 0.000000035 10 7 0.000000066 0.000000051 0.000000073 11 6 -0.000000032 -0.000000392 0.000000004 12 6 0.000000299 -0.000000502 0.000000212 13 6 -0.000000002 -0.000000580 0.000000085 14 6 -0.000000050 -0.000000246 0.000000046 15 6 0.000000227 0.000000013 0.000000054 16 6 0.000000069 0.000000514 -0.000000065 17 6 0.000000446 0.000000804 -0.000000025 18 6 0.000000789 0.000000754 0.000000019 19 6 0.000000743 0.000000346 0.000000156 20 6 0.000000677 0.000000088 0.000000267 21 6 0.000000017 -0.000000201 0.000000075 22 6 -0.000000259 -0.000000058 -0.000000046 23 6 -0.000000729 0.000000169 -0.000000262 24 6 -0.000000386 0.000000093 -0.000000133 25 6 -0.000000341 0.000000065 -0.000000095 26 6 -0.000000621 0.000000189 -0.000000117 27 6 -0.000000425 0.000000351 -0.000000125 28 6 -0.000000132 0.000000104 0.000000036 29 6 0.000000035 -0.000000184 0.000000182 30 6 -0.000000003 0.000000022 0.000000085 31 6 -0.000000059 -0.000000065 -0.000000420 32 1 -0.000000164 -0.000000191 -0.000000020 33 1 0.000000614 -0.000000671 0.000000324 34 1 -0.000000162 0.000000569 -0.000000180 35 1 0.000000970 0.000000932 0.000000026 36 1 0.000000267 -0.000000378 0.000000158 37 1 -0.000000971 0.000000269 -0.000000314 38 1 -0.000000868 0.000000251 -0.000000301 39 1 -0.000000687 0.000000259 -0.000000286 40 1 0.000000412 -0.000000186 0.000000117 41 1 0.000000243 -0.000000141 0.000000085 42 1 0.000000331 -0.000000687 0.000000251 43 1 -0.000000196 -0.000000815 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000379 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 0.000000089 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 90 91 145 DE= 3.64D-11 DEPred=-5.98D-12 R=-6.09D+00 Trust test=-6.09D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00263 0.00352 0.00561 0.00869 Eigenvalues --- 0.01281 0.01534 0.01623 0.01667 0.01829 Eigenvalues --- 0.01904 0.01958 0.02040 0.02079 0.02110 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02273 0.02305 0.02405 Eigenvalues --- 0.02468 0.02552 0.02586 0.02633 0.02819 Eigenvalues --- 0.02926 0.03851 0.04411 0.05275 0.05712 Eigenvalues --- 0.05870 0.05927 0.06583 0.06710 0.07579 Eigenvalues --- 0.08189 0.08466 0.09289 0.10449 0.12295 Eigenvalues --- 0.13174 0.14442 0.15751 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16394 0.17876 0.19457 0.20648 0.21125 Eigenvalues --- 0.22033 0.22587 0.22698 0.23008 0.23954 Eigenvalues --- 0.24042 0.24203 0.24447 0.24521 0.24988 Eigenvalues --- 0.25107 0.25851 0.26357 0.27091 0.28370 Eigenvalues --- 0.29507 0.30536 0.30813 0.31980 0.32816 Eigenvalues --- 0.33218 0.34378 0.34774 0.34965 0.35149 Eigenvalues --- 0.35303 0.35372 0.35393 0.35453 0.35471 Eigenvalues --- 0.35486 0.35649 0.35705 0.35774 0.35890 Eigenvalues --- 0.36002 0.36241 0.37504 0.41072 0.42550 Eigenvalues --- 0.42736 0.43358 0.45561 0.46123 0.46903 Eigenvalues --- 0.46973 0.48199 0.49046 0.49160 0.49841 Eigenvalues --- 0.51386 0.51734 0.52386 0.53273 0.54398 Eigenvalues --- 0.54713 0.56723 0.57516 0.59551 0.61160 Eigenvalues --- 0.64887 0.69752 1.32624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.91891692D-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= 5.50333118D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53668 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61603 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 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0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00001 -0.00001 3.13766 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-6.521503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674319 5.298372 7.287546 2 9 0 -1.138054 7.910596 3.752373 3 9 0 3.818690 9.714065 3.890293 4 8 0 3.131764 5.688433 4.876428 5 1 0 3.392938 5.428575 3.966945 6 7 0 5.362061 7.361368 0.982741 7 7 0 4.546698 5.968670 2.548613 8 7 0 5.013023 7.103275 3.124401 9 7 0 2.002927 7.549974 8.467918 10 7 0 -0.396809 9.351647 15.462606 11 6 0 4.776122 6.175375 1.265727 12 6 0 5.488636 7.918857 2.171577 13 6 0 4.923078 7.276441 4.564259 14 6 0 3.513637 7.003152 5.051570 15 6 0 2.371887 8.053218 4.904656 16 6 0 1.031594 7.535128 4.535005 17 6 0 0.075971 8.370249 4.094107 18 6 0 0.272273 9.802975 4.215953 19 6 0 1.549425 10.217259 4.189859 20 6 0 2.586962 9.407356 4.364562 21 6 0 3.010162 7.632062 6.282832 22 6 0 2.258980 6.940604 7.350194 23 6 0 1.041735 5.497546 8.870114 24 6 0 1.310540 6.747834 9.347462 25 6 0 0.937068 7.290392 10.666674 26 6 0 0.276761 6.508446 11.620283 27 6 0 -0.068555 7.033673 12.852605 28 6 0 0.244981 8.362023 13.155163 29 6 0 0.905557 9.152202 12.211254 30 6 0 1.246173 8.617266 10.980710 31 6 0 -0.110271 8.910249 14.432132 32 1 0 4.511136 5.444656 0.515230 33 1 0 5.902959 8.892658 2.386270 34 1 0 0.828053 6.477943 4.636147 35 1 0 -0.575468 10.420235 4.506486 36 1 0 3.610325 8.438067 6.691612 37 1 0 0.516639 4.688333 9.354563 38 1 0 0.028975 5.475474 11.404469 39 1 0 -0.579803 6.420373 13.585524 40 1 0 1.148351 10.182078 12.446469 41 1 0 1.757816 9.222439 10.243086 42 1 0 5.251673 8.282841 4.804711 43 1 0 5.584070 6.553620 5.049872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218295 0.000000 3 F 5.969757 5.276441 0.000000 4 O 2.844255 4.942960 4.201195 0.000000 5 H 3.741256 5.170721 4.307269 0.981273 0.000000 6 N 7.589859 7.086889 4.046113 4.788918 4.064309 7 N 5.581877 6.126705 4.044512 2.738484 1.906445 8 N 5.633507 6.235532 2.971405 2.934367 2.477737 9 N 2.563391 5.677338 5.379120 4.199810 5.166354 10 N 9.356827 11.821828 12.321534 11.744663 12.724106 11 C 6.830273 6.646193 4.508586 3.997273 3.125298 12 C 6.898486 6.812636 2.994241 4.224436 3.717096 13 C 4.677979 6.148059 2.759695 2.414130 2.472392 14 C 3.359904 4.914223 2.964906 1.380213 1.915796 15 C 3.708631 3.696996 2.424992 2.484033 2.968265 16 C 3.604532 2.336849 3.596015 2.817368 3.214996 17 C 4.710541 1.342356 3.981875 4.140294 4.435300 18 C 5.629553 2.405208 3.562448 5.053946 5.379213 19 C 5.814354 3.568561 2.343610 4.846177 5.136120 20 C 5.124501 4.060888 1.355048 3.793311 4.079019 21 C 2.870547 4.867083 3.273025 2.402177 3.219504 22 C 1.744328 5.042324 4.700605 2.906751 3.875366 23 C 1.715912 6.063461 7.091483 4.511562 5.438196 24 C 2.544902 6.217125 6.698510 4.942604 5.918343 25 C 3.991264 7.245574 7.752244 6.396086 7.374553 26 C 4.710633 8.116141 9.087024 7.369060 8.333682 27 C 6.084304 9.204730 10.130065 8.698914 9.670223 28 C 6.771846 9.514675 10.021838 9.166191 10.145842 29 C 6.299674 8.790370 8.834049 8.411502 9.381955 30 C 4.983756 7.644134 7.621996 7.028213 7.998077 31 C 8.202166 10.775570 11.278884 10.592562 11.572150 32 H 7.343923 6.962276 5.486199 4.580627 3.628356 33 H 7.404242 7.239236 2.698328 4.914007 4.560550 34 H 3.022825 2.588267 4.469082 2.447068 2.850901 35 H 6.247345 2.680201 4.492995 6.022490 6.399690 36 H 3.736435 5.609318 3.085284 3.329325 4.065478 37 H 2.446411 6.671246 8.125255 5.281361 6.152030 38 H 4.437068 8.114576 9.422867 7.231042 8.163039 39 H 6.782660 9.961087 11.144176 9.495252 10.453869 40 H 7.123322 9.272249 8.975405 9.023985 9.976787 41 H 4.913297 7.227472 6.696781 6.570993 7.513785 42 H 5.279109 6.486493 2.222161 3.351136 3.507647 43 H 4.676430 6.979387 3.801263 2.606231 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149259 0.000000 10 N 15.709623 14.235659 13.658432 7.611203 0.000000 11 C 1.352769 1.319530 2.090883 7.839113 15.440184 12 C 1.319146 2.198325 1.341363 7.206258 14.606259 13 C 3.609320 2.432027 1.453021 4.882689 12.303724 14 C 4.483342 2.898648 2.443801 3.775274 11.366472 15 C 4.980082 3.824406 3.323748 3.617488 10.991901 16 C 5.603723 4.330762 4.245948 4.051112 11.169267 17 C 6.216203 5.305048 5.188452 4.849354 11.420571 18 C 6.505463 5.979350 5.563684 5.113744 11.275574 19 C 5.742640 5.452324 4.777929 5.061804 11.472224 20 C 4.829488 4.354629 3.568271 4.541860 11.492283 21 C 5.804797 4.367173 3.777136 2.407460 9.941462 22 C 7.095816 5.406800 5.046637 1.298538 8.870038 23 C 9.184209 7.243486 7.166779 2.301763 7.770743 24 C 9.314494 7.569951 7.249911 1.377109 6.862205 25 C 10.647261 8.982165 8.575215 2.457228 5.387853 26 C 11.821381 10.040862 9.745051 3.741903 4.827103 27 C 13.057283 11.340504 10.975666 4.876791 3.506117 28 C 13.242118 11.693238 11.177427 5.071496 2.591436 29 C 12.212576 10.805526 10.180387 4.217098 3.508165 30 C 10.884723 9.434446 8.843241 2.833004 4.829710 31 C 14.602451 13.098025 12.545042 6.472079 1.157070 32 H 2.148587 2.100120 3.132201 8.600507 16.210384 33 H 2.146465 3.227306 2.130426 7.348435 14.521994 34 H 5.889400 4.294819 4.493372 4.148740 11.268126 35 H 7.551669 7.063022 6.644067 5.529870 11.009558 36 H 6.067872 4.913162 4.058846 2.554936 9.686180 37 H 10.035468 8.012589 8.053839 3.344276 7.738803 38 H 11.857943 9.953855 9.800510 4.101630 5.628009 39 H 13.965004 12.177785 11.881968 5.842635 3.485583 40 H 12.535103 11.281362 10.550624 4.846354 3.489157 41 H 10.109804 8.807371 8.109433 2.451212 5.648229 42 H 3.933034 3.307923 2.066827 4.950811 12.109435 43 H 4.152505 2.770307 2.082223 5.049787 12.329837 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075744 3.610194 1.516141 0.000000 15 C 4.748521 4.147518 2.688463 1.558145 0.000000 16 C 5.153503 5.059473 3.900182 2.590438 1.483726 17 C 5.908352 5.761668 4.991183 3.821418 2.455347 18 C 6.492148 5.910992 5.304214 4.363909 2.818571 19 C 5.941292 4.987334 4.491116 3.864085 2.422901 20 C 4.984065 3.929953 3.168299 2.666627 1.473652 21 C 5.514698 4.809106 2.595998 1.471401 1.576114 22 C 6.628900 6.181078 3.869320 2.619494 2.689110 23 C 8.498930 8.396909 6.063800 4.791495 4.901594 24 C 8.812061 8.385769 6.017382 4.834616 4.750685 25 C 10.215646 9.658076 7.288892 6.184708 5.986774 26 C 11.294779 10.882599 8.483251 7.339625 7.202466 27 C 12.588221 12.072708 9.678430 8.584240 8.376462 28 C 12.910127 12.179142 9.842089 8.843012 8.525841 29 C 11.985297 11.104993 8.839428 7.917169 7.532879 30 C 10.620935 9.802403 7.515869 6.549920 6.205144 31 C 14.307711 13.514875 11.197270 10.235462 9.882733 32 H 1.080469 3.133794 4.463157 4.899214 5.536068 33 H 3.147857 1.079836 2.883741 4.047582 4.417624 34 H 5.199858 5.465471 4.172768 2.767811 2.221938 35 H 7.560482 6.962906 6.334098 5.356711 3.801080 36 H 5.993254 4.922230 2.756506 2.181300 2.207952 37 H 9.261952 9.314093 7.004428 5.732027 5.879291 38 H 11.216923 11.001105 8.601406 7.405133 7.374386 39 H 13.435898 13.013439 10.601781 9.482840 9.313223 40 H 12.418671 11.381286 9.209806 8.389558 7.931458 41 H 9.949258 8.987080 6.786373 5.912696 5.499363 42 H 4.146320 2.668714 1.085649 2.172398 2.890655 43 H 3.887879 3.187093 1.093252 2.118674 3.547958 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641784 3.734289 4.059666 3.632840 2.647739 22 C 3.128133 4.172710 4.686538 4.607347 3.886699 23 C 4.790095 5.656445 6.386705 6.666200 6.162332 24 C 4.884402 5.635081 6.061705 6.220518 5.790648 25 C 6.137279 6.716117 6.954627 7.133770 6.849840 26 C 7.198959 7.755641 8.104199 8.401557 8.147773 27 C 8.405014 8.861073 9.076175 9.369965 9.205054 28 C 8.695380 9.062636 9.054643 9.247711 9.157088 29 C 7.845738 8.196813 8.046700 8.117369 8.028873 30 C 6.539433 6.989685 6.936593 6.983380 6.796718 31 C 10.057233 10.353794 10.262242 10.457869 10.434469 32 H 5.712782 6.406102 7.117462 6.712106 5.850025 33 H 5.494556 6.094539 5.990079 4.894973 3.895432 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302622 2.190177 1.088156 2.157921 3.323708 36 H 3.480820 4.386718 4.374295 3.697513 2.720653 37 H 5.621170 6.436078 7.254281 7.636088 7.173251 38 H 7.241336 7.862781 8.394118 8.766235 8.459508 39 H 9.260193 9.711800 9.997844 10.355118 10.196892 40 H 8.343335 8.613634 8.285688 8.266421 8.245424 41 H 5.996382 6.431545 6.234596 6.137968 5.939589 42 H 4.294284 5.224987 5.239453 4.222162 2.925568 43 H 4.685454 5.878162 6.282430 5.517267 4.194772 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101015 4.727538 3.028289 2.508330 1.398862 27 C 7.280006 5.975166 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215524 4.270786 2.796418 29 C 6.471968 5.509340 4.953611 3.761157 2.419309 30 C 5.113936 4.125242 3.772143 2.483227 1.398126 31 C 8.819408 7.723128 6.626440 5.705139 4.230783 32 H 6.348456 7.350292 9.046747 9.484219 10.919365 33 H 5.014037 6.459848 8.786269 8.610969 9.787361 34 H 2.967349 3.102846 4.351243 4.743640 6.085985 35 H 4.877095 5.313059 6.774176 6.362280 7.073302 36 H 1.084869 2.121853 4.471039 3.898646 4.925909 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306307 4.853522 2.729308 2.737258 2.159375 39 H 8.227111 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141065 5.894618 4.628627 3.402081 41 H 4.447615 3.718435 4.033937 2.669432 2.141462 42 H 2.762739 4.151782 6.481431 6.206881 7.345977 43 H 3.050939 4.061707 6.028462 6.063833 7.327069 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932468 13.255541 13.655732 12.788396 11.412787 33 H 11.072740 12.192579 12.176344 11.025956 9.778850 34 H 7.005927 8.283895 8.744334 8.033674 6.708577 35 H 8.162996 9.021279 8.927989 7.947628 6.963092 36 H 6.255229 7.311930 7.287580 6.188069 4.900784 37 H 2.916135 4.251984 5.292860 5.313950 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146312 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622659 9.727993 9.736698 8.631418 7.368774 43 H 8.446294 9.647034 9.872788 8.940162 7.632223 31 32 33 34 35 31 C 0.000000 32 H 15.068109 0.000000 33 H 13.463359 4.162533 0.000000 34 H 10.136957 5.622698 6.053715 0.000000 35 H 10.050618 8.158435 6.985616 4.186688 0.000000 36 H 8.601246 6.922404 4.898857 3.975935 5.120999 37 H 6.633197 9.729431 9.759401 5.055999 7.586254 38 H 4.580809 11.775663 11.291977 6.888661 8.508712 39 H 2.671458 14.060664 13.174282 9.059620 9.921081 40 H 2.672927 13.270492 11.201630 8.650107 8.128444 41 H 4.597317 10.792756 8.889349 6.311456 6.307734 42 H 11.037722 5.196474 2.577772 4.780636 6.213933 43 H 11.225241 4.789986 3.559152 4.774578 7.292866 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619218 2.249338 0.000000 39 H 8.315906 4.701402 2.453659 0.000000 40 H 6.497789 6.335628 4.948827 4.293529 0.000000 41 H 4.081665 4.784152 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872130 10.704091 8.879235 43 H 3.184670 6.905687 8.508959 10.529409 9.356867 41 42 43 41 H 0.000000 42 H 6.531906 0.000000 43 H 6.980851 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183498 0.0636779 0.0615113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2407677205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000125 0.000073 -0.000051 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2335 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1863 241. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000733 0.000000051 -0.000000144 2 9 0.000000001 0.000001059 -0.000000185 3 9 0.000000583 -0.000000166 0.000000304 4 8 -0.000000266 -0.000000073 -0.000000096 5 1 -0.000000496 -0.000000027 -0.000000049 6 7 0.000000339 -0.000000346 0.000000050 7 7 -0.000000239 -0.000000484 0.000000154 8 7 -0.000000190 -0.000000736 -0.000000348 9 7 -0.000000235 0.000000016 0.000000043 10 7 -0.000000156 0.000000132 0.000000050 11 6 -0.000000009 -0.000000017 0.000000327 12 6 0.000000493 -0.000000627 0.000000312 13 6 0.000000120 -0.000000617 0.000000445 14 6 0.000000014 -0.000000371 -0.000000133 15 6 0.000000068 0.000000113 0.000000165 16 6 0.000000299 0.000000431 -0.000000038 17 6 0.000000668 0.000000883 -0.000000107 18 6 0.000000727 0.000000671 0.000000086 19 6 0.000000938 0.000000596 0.000000094 20 6 0.000000843 -0.000000059 0.000000098 21 6 0.000000051 -0.000000125 -0.000000207 22 6 -0.000000054 -0.000000171 -0.000000038 23 6 -0.000000675 0.000000186 -0.000000175 24 6 -0.000000325 -0.000000006 -0.000000071 25 6 -0.000000227 0.000000089 -0.000000106 26 6 -0.000000577 0.000000094 -0.000000317 27 6 -0.000000605 0.000000076 -0.000000182 28 6 -0.000000233 0.000000014 -0.000000085 29 6 0.000000197 0.000000076 -0.000000003 30 6 0.000000130 -0.000000176 -0.000000070 31 6 0.000000022 0.000000127 0.000000139 32 1 -0.000000259 -0.000000105 0.000000026 33 1 0.000000620 -0.000000725 0.000000288 34 1 -0.000000203 0.000000636 -0.000000127 35 1 0.000000906 0.000000997 0.000000090 36 1 0.000000226 -0.000000384 0.000000163 37 1 -0.000000957 0.000000289 -0.000000368 38 1 -0.000000867 0.000000276 -0.000000286 39 1 -0.000000751 0.000000242 -0.000000227 40 1 0.000000377 -0.000000095 0.000000132 41 1 0.000000258 -0.000000134 0.000000102 42 1 0.000000286 -0.000000781 0.000000182 43 1 -0.000000111 -0.000000827 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001059 RMS 0.000000392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000096 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 90 91 146 DE= 7.96D-11 DEPred=-6.52D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00265 0.00345 0.00564 0.00866 Eigenvalues --- 0.01281 0.01536 0.01624 0.01669 0.01830 Eigenvalues --- 0.01905 0.01969 0.02041 0.02079 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02200 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02471 0.02553 0.02586 0.02633 0.02843 Eigenvalues --- 0.02934 0.03851 0.04412 0.05273 0.05718 Eigenvalues --- 0.05869 0.05930 0.06587 0.06714 0.07578 Eigenvalues --- 0.08189 0.08466 0.09289 0.10447 0.12293 Eigenvalues --- 0.13176 0.14441 0.15751 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16061 0.16064 Eigenvalues --- 0.16394 0.17870 0.19458 0.20627 0.21127 Eigenvalues --- 0.22033 0.22588 0.22706 0.23008 0.23953 Eigenvalues --- 0.24037 0.24201 0.24441 0.24521 0.24988 Eigenvalues --- 0.25108 0.25853 0.26383 0.27091 0.28370 Eigenvalues --- 0.29507 0.30545 0.30816 0.31974 0.32806 Eigenvalues --- 0.33220 0.34378 0.34777 0.34968 0.35147 Eigenvalues --- 0.35307 0.35373 0.35391 0.35453 0.35469 Eigenvalues --- 0.35485 0.35651 0.35704 0.35777 0.35890 Eigenvalues --- 0.36003 0.36241 0.37529 0.41074 0.42555 Eigenvalues --- 0.42736 0.43343 0.45599 0.46122 0.46900 Eigenvalues --- 0.46957 0.48199 0.49039 0.49185 0.49843 Eigenvalues --- 0.51385 0.51730 0.52386 0.53247 0.54379 Eigenvalues --- 0.54710 0.56723 0.57516 0.59548 0.61154 Eigenvalues --- 0.64888 0.69821 1.32611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.43665457D-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: 0.44092 0.55908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80384 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.283128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674369 5.298353 7.287565 2 9 0 -1.138056 7.910577 3.752417 3 9 0 3.818684 9.714064 3.890296 4 8 0 3.131780 5.688428 4.876428 5 1 0 3.392940 5.428575 3.966940 6 7 0 5.362034 7.361388 0.982724 7 7 0 4.546680 5.968684 2.548595 8 7 0 5.013015 7.103283 3.124385 9 7 0 2.002945 7.549968 8.467921 10 7 0 -0.396865 9.351673 15.462575 11 6 0 4.776093 6.175396 1.265708 12 6 0 5.488624 7.918868 2.171562 13 6 0 4.923086 7.276441 4.564246 14 6 0 3.513649 7.003148 5.051569 15 6 0 2.371894 8.053211 4.904667 16 6 0 1.031601 7.535116 4.535029 17 6 0 0.075971 8.370235 4.094139 18 6 0 0.272269 9.802961 4.215983 19 6 0 1.549420 10.217249 4.189878 20 6 0 2.586961 9.407350 4.364573 21 6 0 3.010183 7.632054 6.282836 22 6 0 2.259009 6.940593 7.350202 23 6 0 1.041778 5.497530 8.870129 24 6 0 1.310563 6.747825 9.347468 25 6 0 0.937076 7.290391 10.666674 26 6 0 0.276718 6.508463 11.620262 27 6 0 -0.068613 7.033696 12.852577 28 6 0 0.244958 8.362036 13.155148 29 6 0 0.905584 9.152196 12.211258 30 6 0 1.246216 8.617253 10.980722 31 6 0 -0.110311 8.910269 14.432109 32 1 0 4.511096 5.444683 0.515209 33 1 0 5.902953 8.892667 2.386257 34 1 0 0.828063 6.477931 4.636175 35 1 0 -0.575472 10.420219 4.506523 36 1 0 3.610348 8.438060 6.691613 37 1 0 0.516694 4.688312 9.354583 38 1 0 0.028899 5.475501 11.404436 39 1 0 -0.579902 6.420411 13.585479 40 1 0 1.148405 10.182064 12.446483 41 1 0 1.757896 9.222413 10.243112 42 1 0 5.251680 8.282842 4.804699 43 1 0 5.584084 6.553620 5.049848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218306 0.000000 3 F 5.969760 5.276443 0.000000 4 O 2.844255 4.942959 4.201195 0.000000 5 H 3.741256 5.170714 4.307267 0.981273 0.000000 6 N 7.589862 7.086888 4.046108 4.788921 4.064313 7 N 5.581877 6.126692 4.044503 2.738483 1.906445 8 N 5.633507 6.235529 2.971401 2.934368 2.477738 9 N 2.563391 5.677315 5.379115 4.199812 5.166355 10 N 9.356827 11.821757 12.321519 11.744668 12.724110 11 C 6.830275 6.646182 4.508577 3.997274 3.125301 12 C 6.898487 6.812639 2.994239 4.224438 3.717100 13 C 4.677976 6.148059 2.759695 2.414129 2.472393 14 C 3.359904 4.914223 2.964906 1.380213 1.915795 15 C 3.708636 3.696996 2.424992 2.484033 2.968262 16 C 3.604541 2.336849 3.596015 2.817368 3.214991 17 C 4.710552 1.342356 3.981875 4.140294 4.435293 18 C 5.629564 2.405208 3.562448 5.053946 5.379207 19 C 5.814363 3.568562 2.343610 4.846178 5.136114 20 C 5.124506 4.060889 1.355048 3.793311 4.079015 21 C 2.870547 4.867082 3.273024 2.402177 3.219503 22 C 1.744328 5.042319 4.700604 2.906752 3.875366 23 C 1.715912 6.063452 7.091481 4.511563 5.438197 24 C 2.544902 6.217100 6.698505 4.942606 5.918345 25 C 3.991264 7.245533 7.752235 6.396089 7.374555 26 C 4.710633 8.116064 9.087012 7.369066 8.333687 27 C 6.084304 9.204648 10.130051 8.698920 9.670228 28 C 6.771846 9.514615 10.021826 9.166195 10.145844 29 C 6.299674 8.790340 8.834040 8.411503 9.381955 30 C 4.983756 7.644117 7.621990 7.028213 7.998077 31 C 8.202166 10.775503 11.278870 10.592566 11.572153 32 H 7.343925 6.962260 5.486188 4.580628 3.628357 33 H 7.404244 7.239247 2.698333 4.914010 4.560554 34 H 3.022831 2.588267 4.469083 2.447069 2.850898 35 H 6.247358 2.680201 4.492994 6.022490 6.399684 36 H 3.736434 5.609318 3.085283 3.329325 4.065478 37 H 2.446410 6.671241 8.125254 5.281361 6.152031 38 H 4.437068 8.114479 9.422854 7.231050 8.163046 39 H 6.782660 9.960986 11.144160 9.495260 10.453876 40 H 7.123322 9.272235 8.975398 9.023984 9.976786 41 H 4.913297 7.227487 6.696779 6.570990 7.513782 42 H 5.279106 6.486494 2.222163 3.351135 3.507648 43 H 4.676425 6.979386 3.801263 2.606229 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149262 0.000000 10 N 15.709623 14.235664 13.658440 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206260 14.606264 13 C 3.609320 2.432027 1.453021 4.882696 12.303741 14 C 4.483343 2.898645 2.443801 3.775275 11.366475 15 C 4.980080 3.824398 3.323746 3.617479 10.991881 16 C 5.603723 4.330752 4.245946 4.051095 11.169228 17 C 6.216200 5.305034 5.188448 4.849334 11.420515 18 C 6.505456 5.979336 5.563679 5.113726 11.275515 19 C 5.742631 5.452310 4.777924 5.061791 11.472182 20 C 4.829482 4.354618 3.568267 4.541851 11.492257 21 C 5.804796 4.367170 3.777135 2.407460 9.941463 22 C 7.095817 5.406799 5.046637 1.298538 8.870038 23 C 9.184212 7.243488 7.166780 2.301763 7.770744 24 C 9.314495 7.569953 7.249915 1.377109 6.862206 25 C 10.647261 8.982168 8.575220 2.457228 5.387853 26 C 11.821385 10.040870 9.745063 3.741904 4.827104 27 C 13.057286 11.340512 10.975677 4.876791 3.506118 28 C 13.242117 11.693242 11.177434 5.071496 2.591436 29 C 12.212572 10.805526 10.180388 4.217097 3.508166 30 C 10.884720 9.434444 8.843241 2.833003 4.829710 31 C 14.602450 13.098030 12.545050 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600504 16.210380 33 H 2.146465 3.227306 2.130426 7.348438 14.522000 34 H 5.889405 4.294814 4.493372 4.148721 11.268088 35 H 7.551661 7.063008 6.644062 5.529850 11.009485 36 H 6.067870 4.913159 4.058845 2.554941 9.686187 37 H 10.035471 8.012590 8.053841 3.344276 7.738805 38 H 11.857950 9.953867 9.800526 4.101632 5.628009 39 H 13.965009 12.177796 11.881983 5.842636 3.485584 40 H 12.535097 11.281358 10.550622 4.846352 3.489157 41 H 10.109798 8.807364 8.109426 2.451209 5.648230 42 H 3.933033 3.307923 2.066826 4.950817 12.109451 43 H 4.152505 2.770311 2.082224 5.049801 12.329872 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075743 3.610195 1.516141 0.000000 15 C 4.748514 4.147519 2.688463 1.558145 0.000000 16 C 5.153496 5.059476 3.900182 2.590438 1.483726 17 C 5.908340 5.761670 4.991183 3.821418 2.455346 18 C 6.492133 5.910991 5.304214 4.363909 2.818571 19 C 5.941277 4.987332 4.491116 3.864086 2.422902 20 C 4.984054 3.929952 3.168299 2.666628 1.473652 21 C 5.514695 4.809106 2.595998 1.471401 1.576114 22 C 6.628899 6.181080 3.869321 2.619494 2.689108 23 C 8.498931 8.396911 6.063803 4.791496 4.901591 24 C 8.812061 8.385771 6.017389 4.834618 4.750677 25 C 10.215646 9.658079 7.288902 6.184710 5.986761 26 C 11.294782 10.882607 8.483271 7.339630 7.202445 27 C 12.588224 12.072716 9.678451 8.584245 8.376440 28 C 12.910126 12.179145 9.842103 8.843015 8.525823 29 C 11.985293 11.104992 8.839433 7.917169 7.532868 30 C 10.620932 9.802401 7.515871 6.549919 6.205137 31 C 14.307711 13.514879 11.197285 10.235464 9.882714 32 H 1.080469 3.133793 4.463157 4.899212 5.536059 33 H 3.147857 1.079836 2.883741 4.047584 4.417629 34 H 5.199857 5.465477 4.172769 2.767811 2.221938 35 H 7.560466 6.962905 6.334098 5.356712 3.801080 36 H 5.993251 4.922229 2.756507 2.181300 2.207951 37 H 9.261954 9.314095 7.004429 5.732027 5.879291 38 H 11.216929 11.001117 8.601432 7.405140 7.374361 39 H 13.435902 13.013450 10.601807 9.482846 9.313197 40 H 12.418665 11.381281 9.209806 8.389556 7.931452 41 H 9.949252 8.987073 6.786365 5.912692 5.499365 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887881 3.187091 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734288 4.059667 3.632842 2.647740 22 C 3.128129 4.172707 4.686536 4.607347 3.886698 23 C 4.790089 5.656439 6.386701 6.666198 6.162331 24 C 4.884385 5.635060 6.061687 6.220506 5.790640 25 C 6.137254 6.716084 6.954595 7.133747 6.849826 26 C 7.198916 7.755580 8.104140 8.401516 8.147748 27 C 8.404968 8.861009 9.076110 9.369919 9.205027 28 C 8.695347 9.062589 9.054594 9.247675 9.157067 29 C 7.845720 8.196789 8.046677 8.117352 8.028861 30 C 6.539421 6.989672 6.936581 6.983371 6.796711 31 C 10.057196 10.353742 10.262187 10.457829 10.434445 32 H 5.712771 6.406085 7.117442 6.712087 5.850011 33 H 5.494564 6.094548 5.990086 4.894979 3.895437 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302622 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386718 4.374296 3.697515 2.720654 37 H 5.621167 6.436075 7.254280 7.636088 7.173251 38 H 7.241282 7.862706 8.394045 8.766185 8.459479 39 H 9.260138 9.711721 9.997765 10.355062 10.196859 40 H 8.343326 8.613623 8.285678 8.266413 8.245417 41 H 5.996389 6.431559 6.234613 6.137980 5.939594 42 H 4.294285 5.224988 5.239455 4.222164 2.925570 43 H 4.685454 5.878161 6.282430 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348453 7.350291 9.046748 9.484218 10.919363 33 H 5.014039 6.459850 8.786271 8.610972 9.787365 34 H 2.967346 3.102839 4.351233 4.743621 6.085959 35 H 4.877097 5.313058 6.774172 6.362260 7.073265 36 H 1.084869 2.121854 4.471040 3.898650 4.925914 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206886 7.345986 43 H 3.050941 4.061711 6.028467 6.063847 7.327089 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932468 13.255540 13.655729 12.788391 11.412782 33 H 11.072750 12.192588 12.176349 11.025955 9.778848 34 H 7.005883 8.283850 8.744299 8.033654 6.708564 35 H 8.162924 9.021200 8.927930 7.947600 6.963079 36 H 6.255239 7.311940 7.287586 6.188071 4.900784 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622678 9.728012 9.736711 8.631423 7.368775 43 H 8.446331 9.647074 9.872817 8.940176 7.632231 31 32 33 34 35 31 C 0.000000 32 H 15.068105 0.000000 33 H 13.463365 4.162533 0.000000 34 H 10.136920 5.622694 6.053725 0.000000 35 H 10.050551 8.158414 6.985623 4.186687 0.000000 36 H 8.601253 6.922400 4.898856 3.975933 5.121001 37 H 6.633199 9.729433 9.759403 5.055993 7.586255 38 H 4.580809 11.775665 11.291991 6.888605 8.508624 39 H 2.671459 14.060664 13.174294 9.059565 9.920984 40 H 2.672927 13.270485 11.201626 8.650095 8.128434 41 H 4.597317 10.792750 8.889342 6.311459 6.307756 42 H 11.037737 5.196473 2.577771 4.780637 6.213935 43 H 11.225273 4.789989 3.559148 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249335 0.000000 39 H 8.315918 4.701401 2.453659 0.000000 40 H 6.497788 6.335631 4.948827 4.293529 0.000000 41 H 4.081658 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872155 10.704116 8.879234 43 H 3.184673 6.905690 8.509007 10.529457 9.356873 41 42 43 41 H 0.000000 42 H 6.531896 0.000000 43 H 6.980843 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183511 0.0636780 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2416053921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000065 -0.000042 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3442 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2848 1708. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000691 0.000000114 -0.000000201 2 9 0.000000191 0.000001145 -0.000000173 3 9 0.000000548 -0.000000263 0.000000316 4 8 -0.000000343 -0.000000131 -0.000000159 5 1 -0.000000483 -0.000000055 -0.000000002 6 7 0.000000327 -0.000000404 0.000000057 7 7 -0.000000207 -0.000000319 0.000000085 8 7 -0.000000030 -0.000000583 -0.000000015 9 7 -0.000000078 0.000000003 0.000000042 10 7 -0.000000061 0.000000105 0.000000061 11 6 -0.000000080 -0.000000257 0.000000110 12 6 0.000000425 -0.000000609 0.000000368 13 6 0.000000101 -0.000000568 0.000000213 14 6 -0.000000028 -0.000000302 -0.000000066 15 6 0.000000229 0.000000190 0.000000086 16 6 0.000000254 0.000000453 -0.000000017 17 6 0.000000353 0.000000690 -0.000000095 18 6 0.000000766 0.000000817 0.000000014 19 6 0.000001113 0.000000350 0.000000165 20 6 0.000000801 0.000000108 0.000000093 21 6 0.000000020 -0.000000157 -0.000000006 22 6 -0.000000178 -0.000000153 -0.000000106 23 6 -0.000000704 0.000000178 -0.000000243 24 6 -0.000000401 -0.000000022 -0.000000076 25 6 -0.000000287 0.000000066 -0.000000079 26 6 -0.000000597 0.000000152 -0.000000156 27 6 -0.000000472 0.000000330 -0.000000125 28 6 -0.000000194 0.000000064 -0.000000004 29 6 0.000000030 -0.000000103 0.000000172 30 6 0.000000045 -0.000000035 0.000000054 31 6 0.000000025 -0.000000055 -0.000000314 32 1 -0.000000226 -0.000000155 -0.000000017 33 1 0.000000621 -0.000000707 0.000000309 34 1 -0.000000197 0.000000579 -0.000000164 35 1 0.000000873 0.000000989 0.000000094 36 1 0.000000252 -0.000000380 0.000000173 37 1 -0.000000955 0.000000283 -0.000000336 38 1 -0.000000828 0.000000246 -0.000000283 39 1 -0.000000680 0.000000251 -0.000000274 40 1 0.000000364 -0.000000156 0.000000094 41 1 0.000000238 -0.000000122 0.000000069 42 1 0.000000300 -0.000000750 0.000000220 43 1 -0.000000155 -0.000000824 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001145 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000052 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 90 91 147 DE= -8.37D-11 DEPred=-3.28D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00050 0.00272 0.00347 0.00566 0.00868 Eigenvalues --- 0.01281 0.01535 0.01621 0.01671 0.01829 Eigenvalues --- 0.01904 0.01956 0.02038 0.02080 0.02111 Eigenvalues --- 0.02123 0.02170 0.02182 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02273 0.02301 0.02406 Eigenvalues --- 0.02476 0.02553 0.02586 0.02630 0.02816 Eigenvalues --- 0.02933 0.03855 0.04407 0.05276 0.05718 Eigenvalues --- 0.05871 0.05930 0.06591 0.06713 0.07575 Eigenvalues --- 0.08190 0.08464 0.09289 0.10448 0.12290 Eigenvalues --- 0.13175 0.14426 0.15726 0.15801 0.15955 Eigenvalues --- 0.16000 0.16005 0.16017 0.16060 0.16064 Eigenvalues --- 0.16381 0.17870 0.19456 0.20528 0.21127 Eigenvalues --- 0.22027 0.22589 0.22717 0.23001 0.23952 Eigenvalues --- 0.24018 0.24202 0.24430 0.24517 0.24987 Eigenvalues --- 0.25108 0.25851 0.26337 0.27092 0.28369 Eigenvalues --- 0.29517 0.30478 0.30820 0.31956 0.32801 Eigenvalues --- 0.33208 0.34378 0.34764 0.34961 0.35140 Eigenvalues --- 0.35292 0.35373 0.35380 0.35452 0.35467 Eigenvalues --- 0.35483 0.35648 0.35697 0.35779 0.35889 Eigenvalues --- 0.36000 0.36241 0.37478 0.41059 0.42549 Eigenvalues --- 0.42736 0.43174 0.45616 0.46121 0.46892 Eigenvalues --- 0.46979 0.48214 0.49055 0.49190 0.49806 Eigenvalues --- 0.51383 0.51732 0.52389 0.53213 0.54251 Eigenvalues --- 0.54698 0.56681 0.57502 0.59540 0.61007 Eigenvalues --- 0.64888 0.69731 1.32546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.04197450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28302 0.71698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 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0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.062006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674397 5.298337 7.287575 2 9 0 -1.138051 7.910610 3.752462 3 9 0 3.818706 9.714056 3.890308 4 8 0 3.131776 5.688420 4.876421 5 1 0 3.392920 5.428574 3.966926 6 7 0 5.362013 7.361396 0.982709 7 7 0 4.546645 5.968690 2.548572 8 7 0 5.013005 7.103275 3.124370 9 7 0 2.002963 7.549957 8.467925 10 7 0 -0.396934 9.351699 15.462540 11 6 0 4.776052 6.175411 1.265685 12 6 0 5.488621 7.918861 2.171552 13 6 0 4.923092 7.276420 4.564233 14 6 0 3.513658 7.003135 5.051567 15 6 0 2.371911 8.053209 4.904681 16 6 0 1.031609 7.535128 4.535053 17 6 0 0.075983 8.370256 4.094174 18 6 0 0.272294 9.802980 4.216022 19 6 0 1.549448 10.217259 4.189908 20 6 0 2.586984 9.407349 4.364591 21 6 0 3.010208 7.632039 6.282842 22 6 0 2.259033 6.940579 7.350209 23 6 0 1.041802 5.497518 8.870137 24 6 0 1.310582 6.747815 9.347473 25 6 0 0.937083 7.290386 10.666672 26 6 0 0.276761 6.508448 11.620277 27 6 0 -0.068589 7.033688 12.852583 28 6 0 0.244928 8.362046 13.155130 29 6 0 0.905520 9.152217 12.211225 30 6 0 1.246170 8.617266 10.980697 31 6 0 -0.110362 8.910287 14.432082 32 1 0 4.511035 5.444711 0.515180 33 1 0 5.902969 8.892650 2.386254 34 1 0 0.828063 6.477944 4.636198 35 1 0 -0.575439 10.420244 4.506572 36 1 0 3.610382 8.438038 6.691619 37 1 0 0.516715 4.688301 9.354590 38 1 0 0.028987 5.475471 11.404470 39 1 0 -0.579850 6.420393 13.585498 40 1 0 1.148299 10.182099 12.446431 41 1 0 1.757823 9.222434 10.243075 42 1 0 5.251699 8.282815 4.804691 43 1 0 5.584089 6.553588 5.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170705 4.307263 0.981273 0.000000 6 N 7.589866 7.086890 4.046102 4.788925 4.064318 7 N 5.581875 6.126678 4.044492 2.738483 1.906446 8 N 5.633505 6.235526 2.971395 2.934369 2.477741 9 N 2.563391 5.677290 5.379110 4.199814 5.166356 10 N 9.356827 11.821672 12.321505 11.744673 12.724113 11 C 6.830277 6.646172 4.508565 3.997276 3.125304 12 C 6.898489 6.812645 2.994238 4.224442 3.717104 13 C 4.677972 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968258 16 C 3.604551 2.336849 3.596016 2.817368 3.214984 17 C 4.710565 1.342356 3.981876 4.140293 4.435285 18 C 5.629577 2.405208 3.562448 5.053946 5.379199 19 C 5.814374 3.568563 2.343610 4.846178 5.136108 20 C 5.124513 4.060889 1.355047 3.793311 4.079010 21 C 2.870548 4.867081 3.273024 2.402177 3.219502 22 C 1.744329 5.042313 4.700603 2.906752 3.875366 23 C 1.715912 6.063445 7.091480 4.511564 5.438197 24 C 2.544902 6.217076 6.698501 4.942608 5.918345 25 C 3.991264 7.245492 7.752228 6.396091 7.374556 26 C 4.710633 8.116049 9.087008 7.369067 8.333688 27 C 6.084304 9.204615 10.130045 8.698922 9.670229 28 C 6.771846 9.514546 10.021814 9.166199 10.145846 29 C 6.299674 8.790247 8.834024 8.411508 9.381958 30 C 4.983756 7.644034 7.621975 7.028217 7.998079 31 C 8.202166 10.775424 11.278857 10.592570 11.572156 32 H 7.343927 6.962243 5.486174 4.580630 3.628359 33 H 7.404246 7.239261 2.698340 4.914014 4.560559 34 H 3.022838 2.588267 4.469085 2.447070 2.850893 35 H 6.247373 2.680201 4.492994 6.022491 6.399676 36 H 3.736432 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671234 8.125253 5.281362 6.152031 38 H 4.437068 8.114499 9.422856 7.231049 8.163045 39 H 6.782660 9.960970 11.144156 9.495261 10.453876 40 H 7.123322 9.272117 8.975377 9.023990 9.976790 41 H 4.913297 7.227381 6.696759 6.570996 7.513785 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633963 6.149265 0.000000 10 N 15.709625 14.235670 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206262 14.606271 13 C 3.609320 2.432028 1.453021 4.882702 12.303762 14 C 4.483344 2.898642 2.443800 3.775276 11.366479 15 C 4.980079 3.824388 3.323743 3.617470 10.991859 16 C 5.603724 4.330740 4.245944 4.051077 11.169183 17 C 6.216199 5.305019 5.188444 4.849313 11.420448 18 C 6.505451 5.979319 5.563673 5.113707 11.275447 19 C 5.742624 5.452294 4.777917 5.061778 11.472133 20 C 4.829476 4.354604 3.568261 4.541842 11.492229 21 C 5.804795 4.367166 3.777133 2.407460 9.941464 22 C 7.095818 5.406797 5.046637 1.298538 8.870038 23 C 9.184214 7.243488 7.166781 2.301763 7.770743 24 C 9.314497 7.569954 7.249917 1.377109 6.862206 25 C 10.647263 8.982170 8.575225 2.457228 5.387853 26 C 11.821386 10.040871 9.745064 3.741903 4.827104 27 C 13.057287 11.340514 10.975681 4.876791 3.506118 28 C 13.242119 11.693246 11.177442 5.071496 2.591436 29 C 12.212574 10.805531 10.180400 4.217098 3.508166 30 C 10.884721 9.434449 8.843251 2.833004 4.829710 31 C 14.602452 13.098035 12.545060 6.472080 1.157070 32 H 2.148586 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348441 14.522010 34 H 5.889412 4.294808 4.493373 4.148702 11.268042 35 H 7.551655 7.062991 6.644056 5.529830 11.009400 36 H 6.067868 4.913156 4.058843 2.554945 9.686198 37 H 10.035475 8.012591 8.053842 3.344276 7.738804 38 H 11.857950 9.953865 9.800523 4.101631 5.628009 39 H 13.965010 12.177796 11.881985 5.842636 3.485584 40 H 12.535098 11.281365 10.550637 4.846353 3.489158 41 H 10.109799 8.807370 8.109440 2.451211 5.648230 42 H 3.933031 3.307922 2.066826 4.950822 12.109472 43 H 4.152503 2.770315 2.082224 5.049815 12.329913 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748507 4.147521 2.688463 1.558146 0.000000 16 C 5.153489 5.059481 3.900182 2.590438 1.483725 17 C 5.908328 5.761674 4.991182 3.821417 2.455346 18 C 6.492117 5.910993 5.304213 4.363909 2.818570 19 C 5.941261 4.987332 4.491116 3.864087 2.422902 20 C 4.984041 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595998 1.471400 1.576114 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498933 8.396913 6.063804 4.791496 4.901590 24 C 8.812061 8.385774 6.017394 4.834619 4.750670 25 C 10.215645 9.658082 7.288911 6.184712 5.986749 26 C 11.294782 10.882608 8.483273 7.339630 7.202441 27 C 12.588224 12.072719 9.678458 8.584246 8.376431 28 C 12.910126 12.179151 9.842119 8.843018 8.525804 29 C 11.985293 11.105000 8.839456 7.917174 7.532842 30 C 10.620931 9.802408 7.515892 6.549924 6.205112 31 C 14.307711 13.514886 11.197304 10.235468 9.882693 32 H 1.080469 3.133793 4.463157 4.899209 5.536049 33 H 3.147857 1.079836 2.883739 4.047588 4.417637 34 H 5.199856 5.465485 4.172769 2.767811 2.221938 35 H 7.560450 6.962906 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261956 9.314098 7.004430 5.732027 5.879290 38 H 11.216929 11.001116 8.601426 7.405138 7.374366 39 H 13.435903 13.013451 10.601810 9.482846 9.313192 40 H 12.418664 11.381292 9.209836 8.389562 7.931418 41 H 9.949251 8.987082 6.786394 5.912698 5.499331 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887883 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128124 4.172703 4.686534 4.607346 3.886697 23 C 4.790085 5.656435 6.386700 6.666199 6.162330 24 C 4.884370 5.635042 6.061671 6.220496 5.790633 25 C 6.137230 6.716052 6.954564 7.133726 6.849812 26 C 7.198907 7.755570 8.104132 8.401511 8.147744 27 C 8.404950 8.860985 9.076088 9.369904 9.205017 28 C 8.695309 9.062535 9.054540 9.247637 9.157044 29 C 7.845667 8.196714 8.046598 8.117296 8.028828 30 C 6.539372 6.989603 6.936511 6.983321 6.796680 31 C 10.057154 10.353681 10.262125 10.457785 10.434419 32 H 5.712759 6.406067 7.117420 6.712066 5.849995 33 H 5.494575 6.094559 5.990096 4.894988 3.895445 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621163 6.436072 7.254279 7.636089 7.173250 38 H 7.241293 7.862723 8.394064 8.766200 8.459486 39 H 9.260129 9.711710 9.997756 10.355057 10.196855 40 H 8.343260 8.613527 8.285575 8.266338 8.245374 41 H 5.996325 6.431469 6.234517 6.137909 5.939552 42 H 4.294286 5.224989 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348449 7.350289 9.046749 9.484217 10.919361 33 H 5.014041 6.459853 8.786274 8.610976 9.787370 34 H 2.967343 3.102831 4.351225 4.743602 6.085932 35 H 4.877098 5.313056 6.774172 6.362242 7.073229 36 H 1.084869 2.121854 4.471041 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402081 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206890 7.345995 43 H 3.050944 4.061716 6.028471 6.063859 7.327110 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932467 13.255539 13.655726 12.788385 11.412777 33 H 11.072751 12.192592 12.176357 11.025966 9.778858 34 H 7.005870 8.283829 8.744260 8.033602 6.708515 35 H 8.162915 9.021173 8.927863 7.947504 6.962994 36 H 6.255239 7.311943 7.287595 6.188084 4.900797 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622679 9.728018 9.736727 8.631447 7.368796 43 H 8.446339 9.647090 9.872851 8.940222 7.632272 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463374 4.162532 0.000000 34 H 10.136877 5.622690 6.053736 0.000000 35 H 10.050473 8.158391 6.985633 4.186687 0.000000 36 H 8.601263 6.922396 4.898857 3.975930 5.121002 37 H 6.633198 9.729436 9.759406 5.055985 7.586254 38 H 4.580810 11.775667 11.291988 6.888612 8.508649 39 H 2.671459 14.060664 13.174296 9.059553 9.920974 40 H 2.672927 13.270478 11.201640 8.650032 8.128306 41 H 4.597317 10.792743 8.889355 6.311399 6.307641 42 H 11.037756 5.196472 2.577769 4.780638 6.213937 43 H 11.225311 4.789992 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619226 2.249338 0.000000 39 H 8.315918 4.701402 2.453660 0.000000 40 H 6.497805 6.335629 4.948827 4.293529 0.000000 41 H 4.081678 4.784153 4.286893 4.948529 2.479366 42 H 2.505695 7.486132 8.872146 10.704118 8.879266 43 H 3.184677 6.905694 8.508998 10.529465 9.356931 41 42 43 41 H 0.000000 42 H 6.531927 0.000000 43 H 6.980897 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183527 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425570939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000001 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1980 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2476 1671. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000607 0.000000125 -0.000000262 2 9 0.000000387 0.000001205 -0.000000150 3 9 0.000000978 -0.000000217 0.000000176 4 8 -0.000000480 -0.000000079 -0.000000065 5 1 -0.000000396 -0.000000156 -0.000000141 6 7 0.000000243 -0.000000519 0.000000206 7 7 -0.000000194 -0.000000268 -0.000000010 8 7 0.000000185 -0.000000497 0.000000319 9 7 -0.000000066 -0.000000129 -0.000000062 10 7 0.000000020 0.000000043 -0.000000063 11 6 -0.000000093 -0.000000336 -0.000000113 12 6 0.000000378 -0.000000541 0.000000191 13 6 0.000000026 -0.000000575 0.000000051 14 6 -0.000000015 -0.000000275 0.000000137 15 6 0.000000275 -0.000000030 0.000000101 16 6 0.000000008 0.000000536 -0.000000146 17 6 0.000000373 0.000000912 -0.000000031 18 6 0.000000720 0.000000670 0.000000066 19 6 0.000000679 0.000000402 0.000000168 20 6 0.000000626 0.000000082 0.000000269 21 6 0.000000018 -0.000000203 0.000000097 22 6 -0.000000297 -0.000000018 0.000000012 23 6 -0.000000714 0.000000138 -0.000000235 24 6 -0.000000372 0.000000145 -0.000000181 25 6 -0.000000338 0.000000052 -0.000000085 26 6 -0.000000586 0.000000193 -0.000000135 27 6 -0.000000497 0.000000159 -0.000000208 28 6 -0.000000125 0.000000088 -0.000000067 29 6 0.000000124 -0.000000098 0.000000026 30 6 0.000000029 -0.000000000 0.000000053 31 6 -0.000000122 0.000000061 -0.000000020 32 1 -0.000000216 -0.000000199 -0.000000044 33 1 0.000000651 -0.000000681 0.000000334 34 1 -0.000000173 0.000000526 -0.000000169 35 1 0.000001031 0.000000882 0.000000016 36 1 0.000000266 -0.000000393 0.000000155 37 1 -0.000000946 0.000000262 -0.000000301 38 1 -0.000000875 0.000000258 -0.000000294 39 1 -0.000000750 0.000000274 -0.000000261 40 1 0.000000424 -0.000000153 0.000000156 41 1 0.000000284 -0.000000164 0.000000126 42 1 0.000000346 -0.000000666 0.000000259 43 1 -0.000000210 -0.000000815 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001205 RMS 0.000000380 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 0.000000041 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 90 91 148 DE= -1.77D-11 DEPred=-3.06D-11 R= 5.79D-01 Trust test= 5.79D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00060 0.00264 0.00344 0.00565 0.00866 Eigenvalues --- 0.01281 0.01536 0.01624 0.01670 0.01830 Eigenvalues --- 0.01905 0.01971 0.02041 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02200 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02472 0.02553 0.02585 0.02633 0.02850 Eigenvalues --- 0.02938 0.03852 0.04415 0.05273 0.05718 Eigenvalues --- 0.05869 0.05931 0.06586 0.06714 0.07579 Eigenvalues --- 0.08189 0.08467 0.09289 0.10449 0.12295 Eigenvalues --- 0.13176 0.14444 0.15754 0.15798 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16061 0.16064 Eigenvalues --- 0.16396 0.17870 0.19460 0.20645 0.21127 Eigenvalues --- 0.22033 0.22589 0.22705 0.23010 0.23953 Eigenvalues --- 0.24039 0.24201 0.24441 0.24522 0.24988 Eigenvalues --- 0.25109 0.25853 0.26387 0.27091 0.28369 Eigenvalues --- 0.29508 0.30545 0.30814 0.31977 0.32806 Eigenvalues --- 0.33220 0.34378 0.34772 0.34961 0.35149 Eigenvalues --- 0.35302 0.35373 0.35391 0.35453 0.35470 Eigenvalues --- 0.35486 0.35650 0.35706 0.35777 0.35890 Eigenvalues --- 0.36003 0.36242 0.37518 0.41078 0.42552 Eigenvalues --- 0.42736 0.43376 0.45595 0.46123 0.46907 Eigenvalues --- 0.46982 0.48197 0.49039 0.49172 0.49853 Eigenvalues --- 0.51382 0.51733 0.52386 0.53252 0.54395 Eigenvalues --- 0.54717 0.56723 0.57521 0.59547 0.61181 Eigenvalues --- 0.64886 0.69791 1.32626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.93506083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63278 0.36722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.152201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674395 5.298339 7.287574 2 9 0 -1.138052 7.910599 3.752456 3 9 0 3.818700 9.714057 3.890304 4 8 0 3.131779 5.688421 4.876423 5 1 0 3.392925 5.428575 3.966929 6 7 0 5.362016 7.361396 0.982710 7 7 0 4.546650 5.968691 2.548575 8 7 0 5.013007 7.103278 3.124372 9 7 0 2.002960 7.549959 8.467924 10 7 0 -0.396922 9.351695 15.462546 11 6 0 4.776058 6.175411 1.265688 12 6 0 5.488622 7.918864 2.171553 13 6 0 4.923092 7.276425 4.564235 14 6 0 3.513658 7.003138 5.051568 15 6 0 2.371908 8.053208 4.904679 16 6 0 1.031608 7.535123 4.535049 17 6 0 0.075980 8.370248 4.094169 18 6 0 0.272287 9.802973 4.216016 19 6 0 1.549440 10.217255 4.189903 20 6 0 2.586979 9.407349 4.364588 21 6 0 3.010204 7.632041 6.282841 22 6 0 2.259030 6.940581 7.350208 23 6 0 1.041800 5.497519 8.870137 24 6 0 1.310579 6.747817 9.347472 25 6 0 0.937082 7.290387 10.666672 26 6 0 0.276745 6.508454 11.620271 27 6 0 -0.068601 7.033693 12.852578 28 6 0 0.244933 8.362045 13.155133 29 6 0 0.905538 9.152211 12.211234 30 6 0 1.246185 8.617262 10.980704 31 6 0 -0.110354 8.910285 14.432086 32 1 0 4.511043 5.444709 0.515185 33 1 0 5.902968 8.892654 2.386254 34 1 0 0.828065 6.477939 4.636195 35 1 0 -0.575447 10.420235 4.506565 36 1 0 3.610376 8.438042 6.691618 37 1 0 0.516715 4.688302 9.354590 38 1 0 0.028957 5.475481 11.404458 39 1 0 -0.579873 6.420402 13.585489 40 1 0 1.148330 10.182089 12.446446 41 1 0 1.757849 9.222426 10.243087 42 1 0 5.251695 8.282822 4.804692 43 1 0 5.584090 6.553596 5.049826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218316 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170706 4.307263 0.981273 0.000000 6 N 7.589865 7.086889 4.046102 4.788924 4.064317 7 N 5.581875 6.126677 4.044492 2.738482 1.906445 8 N 5.633506 6.235526 2.971395 2.934369 2.477741 9 N 2.563391 5.677294 5.379111 4.199814 5.166356 10 N 9.356827 11.821685 12.321508 11.744672 12.724112 11 C 6.830276 6.646171 4.508565 3.997276 3.125303 12 C 6.898489 6.812645 2.994238 4.224442 3.717104 13 C 4.677973 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914222 2.964906 1.380213 1.915794 15 C 3.708641 3.696996 2.424991 2.484034 2.968258 16 C 3.604549 2.336849 3.596016 2.817368 3.214984 17 C 4.710562 1.342356 3.981876 4.140293 4.435286 18 C 5.629574 2.405208 3.562448 5.053946 5.379199 19 C 5.814371 3.568562 2.343610 4.846178 5.136108 20 C 5.124511 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042313 4.700603 2.906753 3.875366 23 C 1.715912 6.063445 7.091480 4.511564 5.438197 24 C 2.544903 6.217079 6.698502 4.942608 5.918345 25 C 3.991265 7.245497 7.752230 6.396091 7.374556 26 C 4.710633 8.116044 9.087008 7.369068 8.333688 27 C 6.084305 9.204614 10.130046 8.698922 9.670229 28 C 6.771846 9.514556 10.021816 9.166198 10.145846 29 C 6.299674 8.790267 8.834028 8.411507 9.381958 30 C 4.983756 7.644052 7.621979 7.028216 7.998079 31 C 8.202166 10.775436 11.278860 10.592570 11.572156 32 H 7.343927 6.962242 5.486174 4.580629 3.628359 33 H 7.404247 7.239261 2.698341 4.914014 4.560558 34 H 3.022837 2.588267 4.469084 2.447069 2.850893 35 H 6.247369 2.680201 4.492994 6.022490 6.399676 36 H 3.736432 5.609317 3.085283 3.329325 4.065478 37 H 2.446410 6.671234 8.125253 5.281362 6.152031 38 H 4.437069 8.114484 9.422854 7.231051 8.163046 39 H 6.782660 9.960963 11.144156 9.495261 10.453877 40 H 7.123322 9.272145 8.975382 9.023988 9.976789 41 H 4.913297 7.227408 6.696765 6.570994 7.513784 42 H 5.279102 6.486496 2.222165 3.351135 3.507649 43 H 4.676419 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149264 0.000000 10 N 15.709624 14.235669 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606270 13 C 3.609320 2.432028 1.453021 4.882702 12.303759 14 C 4.483344 2.898642 2.443800 3.775276 11.366478 15 C 4.980079 3.824388 3.323743 3.617471 10.991862 16 C 5.603724 4.330740 4.245943 4.051080 11.169190 17 C 6.216199 5.305019 5.188444 4.849316 11.420458 18 C 6.505451 5.979319 5.563674 5.113709 11.275457 19 C 5.742625 5.452294 4.777918 5.061779 11.472140 20 C 4.829477 4.354605 3.568262 4.541843 11.492233 21 C 5.804796 4.367166 3.777134 2.407460 9.941463 22 C 7.095818 5.406797 5.046637 1.298538 8.870038 23 C 9.184214 7.243488 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249917 1.377109 6.862206 25 C 10.647263 8.982169 8.575224 2.457228 5.387853 26 C 11.821386 10.040871 9.745065 3.741904 4.827104 27 C 13.057287 11.340514 10.975682 4.876791 3.506118 28 C 13.242118 11.693245 11.177441 5.071496 2.591436 29 C 12.212573 10.805529 10.180397 4.217098 3.508166 30 C 10.884720 9.434447 8.843249 2.833003 4.829710 31 C 14.602451 13.098034 12.545059 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348442 14.522009 34 H 5.889410 4.294807 4.493372 4.148705 11.268050 35 H 7.551656 7.062991 6.644056 5.529832 11.009413 36 H 6.067869 4.913156 4.058844 2.554944 9.686195 37 H 10.035474 8.012591 8.053842 3.344276 7.738804 38 H 11.857951 9.953867 9.800525 4.101631 5.628009 39 H 13.965011 12.177797 11.881986 5.842636 3.485584 40 H 12.535098 11.281362 10.550633 4.846353 3.489157 41 H 10.109798 8.807367 8.109436 2.451210 5.648230 42 H 3.933032 3.307923 2.066826 4.950822 12.109468 43 H 4.152504 2.770316 2.082224 5.049814 12.329907 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748507 4.147522 2.688463 1.558145 0.000000 16 C 5.153488 5.059481 3.900182 2.590438 1.483725 17 C 5.908328 5.761674 4.991182 3.821417 2.455346 18 C 6.492117 5.910993 5.304213 4.363910 2.818571 19 C 5.941262 4.987333 4.491116 3.864086 2.422902 20 C 4.984042 3.929952 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181082 3.869323 2.619494 2.689106 23 C 8.498932 8.396914 6.063804 4.791496 4.901590 24 C 8.812061 8.385774 6.017394 4.834619 4.750671 25 C 10.215645 9.658082 7.288910 6.184711 5.986751 26 C 11.294782 10.882609 8.483275 7.339630 7.202440 27 C 12.588224 12.072720 9.678458 8.584246 8.376431 28 C 12.910126 12.179151 9.842117 8.843017 8.525807 29 C 11.985292 11.104999 8.839451 7.917172 7.532847 30 C 10.620931 9.802407 7.515887 6.549923 6.205117 31 C 14.307710 13.514885 11.197301 10.235467 9.882696 32 H 1.080469 3.133793 4.463158 4.899209 5.536049 33 H 3.147857 1.079836 2.883740 4.047588 4.417637 34 H 5.199854 5.465484 4.172769 2.767811 2.221938 35 H 7.560451 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261956 9.314098 7.004430 5.732027 5.879289 38 H 11.216930 11.001118 8.601430 7.405139 7.374362 39 H 13.435903 13.013453 10.601812 9.482847 9.313190 40 H 12.418664 11.381289 9.209829 8.389560 7.931425 41 H 9.949250 8.987080 6.786387 5.912696 5.499339 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887883 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128124 4.172703 4.686533 4.607346 3.886697 23 C 4.790085 5.656435 6.386699 6.666197 6.162330 24 C 4.884372 5.635044 6.061672 6.220496 5.790633 25 C 6.137233 6.716055 6.954567 7.133728 6.849814 26 C 7.198905 7.755566 8.104127 8.401507 8.147742 27 C 8.404950 8.860983 9.076086 9.369902 9.205016 28 C 8.695314 9.062543 9.054547 9.247642 9.157047 29 C 7.845679 8.196730 8.046614 8.117307 8.028834 30 C 6.539383 6.989618 6.936526 6.983332 6.796687 31 C 10.057160 10.353690 10.262133 10.457791 10.434423 32 H 5.712759 6.406067 7.117420 6.712067 5.849996 33 H 5.494575 6.094560 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386718 4.374297 3.697517 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173250 38 H 7.241285 7.862710 8.394051 8.766190 8.459481 39 H 9.260126 9.711704 9.997749 10.355052 10.196852 40 H 8.343275 8.613549 8.285599 8.266355 8.245383 41 H 5.996342 6.431492 6.234542 6.137927 5.939562 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348449 7.350289 9.046749 9.484217 10.919360 33 H 5.014042 6.459854 8.786275 8.610977 9.787370 34 H 2.967344 3.102832 4.351226 4.743605 6.085936 35 H 4.877097 5.313056 6.774170 6.362243 7.073232 36 H 1.084869 2.121854 4.471040 3.898652 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894618 4.628627 3.402081 41 H 4.447613 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206890 7.345994 43 H 3.050944 4.061716 6.028471 6.063858 7.327108 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255538 13.655725 12.788386 11.412777 33 H 11.072753 12.192593 12.176357 11.025965 9.778857 34 H 7.005869 8.283830 8.744267 8.033614 6.708526 35 H 8.162909 9.021170 8.927872 7.947523 6.963012 36 H 6.255240 7.311943 7.287593 6.188081 4.900794 37 H 2.916135 4.251985 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622681 9.728019 9.736725 8.631441 7.368791 43 H 8.446342 9.647090 9.872846 8.940213 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136884 5.622688 6.053736 0.000000 35 H 10.050484 8.158392 6.985634 4.186687 0.000000 36 H 8.601261 6.922396 4.898858 3.975930 5.121002 37 H 6.633198 9.729435 9.759406 5.055986 7.586253 38 H 4.580809 11.775666 11.291992 6.888605 8.508632 39 H 2.671459 14.060663 13.174298 9.059551 9.920965 40 H 2.672927 13.270478 11.201637 8.650047 8.128335 41 H 4.597317 10.792744 8.889352 6.311415 6.307671 42 H 11.037753 5.196472 2.577769 4.780638 6.213937 43 H 11.225305 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249337 0.000000 39 H 8.315919 4.701402 2.453659 0.000000 40 H 6.497800 6.335629 4.948827 4.293529 0.000000 41 H 4.081672 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872151 10.704120 8.879258 43 H 3.184677 6.905693 8.509006 10.529469 9.356918 41 42 43 41 H 0.000000 42 H 6.531918 0.000000 43 H 6.980883 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424849773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3286 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1039 318. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000661 0.000000110 -0.000000184 2 9 0.000000281 0.000001177 -0.000000166 3 9 0.000000744 -0.000000244 0.000000287 4 8 -0.000000417 -0.000000118 -0.000000083 5 1 -0.000000440 -0.000000133 -0.000000105 6 7 0.000000277 -0.000000430 0.000000195 7 7 -0.000000195 -0.000000299 0.000000034 8 7 0.000000144 -0.000000491 0.000000111 9 7 -0.000000141 -0.000000049 0.000000015 10 7 -0.000000022 0.000000045 -0.000000099 11 6 -0.000000072 -0.000000325 0.000000029 12 6 0.000000363 -0.000000585 0.000000250 13 6 0.000000061 -0.000000588 0.000000109 14 6 -0.000000058 -0.000000252 0.000000060 15 6 0.000000282 0.000000180 0.000000013 16 6 0.000000160 0.000000487 -0.000000054 17 6 0.000000319 0.000000757 -0.000000073 18 6 0.000000830 0.000000781 0.000000061 19 6 0.000001032 0.000000310 0.000000209 20 6 0.000000564 0.000000102 0.000000081 21 6 0.000000070 -0.000000172 0.000000041 22 6 -0.000000197 -0.000000093 -0.000000058 23 6 -0.000000706 0.000000188 -0.000000221 24 6 -0.000000375 0.000000013 -0.000000100 25 6 -0.000000305 0.000000038 -0.000000096 26 6 -0.000000533 0.000000166 -0.000000232 27 6 -0.000000510 0.000000020 -0.000000212 28 6 -0.000000146 0.000000036 -0.000000110 29 6 0.000000156 0.000000035 -0.000000079 30 6 0.000000030 -0.000000082 -0.000000020 31 6 -0.000000135 0.000000170 0.000000247 32 1 -0.000000241 -0.000000168 -0.000000034 33 1 0.000000644 -0.000000723 0.000000320 34 1 -0.000000184 0.000000528 -0.000000163 35 1 0.000000896 0.000000974 0.000000061 36 1 0.000000245 -0.000000395 0.000000154 37 1 -0.000000951 0.000000286 -0.000000324 38 1 -0.000000824 0.000000251 -0.000000265 39 1 -0.000000713 0.000000246 -0.000000213 40 1 0.000000363 -0.000000096 0.000000144 41 1 0.000000233 -0.000000129 0.000000098 42 1 0.000000319 -0.000000713 0.000000241 43 1 -0.000000188 -0.000000814 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000375 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 0.000000054 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 90 91 149 DE= 1.68D-11 DEPred=-6.15D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00277 0.00343 0.00573 0.00867 Eigenvalues --- 0.01282 0.01536 0.01619 0.01673 0.01829 Eigenvalues --- 0.01905 0.01955 0.02037 0.02080 0.02111 Eigenvalues --- 0.02123 0.02170 0.02182 0.02198 0.02210 Eigenvalues --- 0.02225 0.02234 0.02273 0.02300 0.02407 Eigenvalues --- 0.02479 0.02554 0.02585 0.02629 0.02817 Eigenvalues --- 0.02936 0.03858 0.04404 0.05276 0.05718 Eigenvalues --- 0.05870 0.05932 0.06594 0.06710 0.07573 Eigenvalues --- 0.08190 0.08465 0.09289 0.10449 0.12290 Eigenvalues --- 0.13176 0.14421 0.15715 0.15801 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16377 0.17867 0.19456 0.20482 0.21127 Eigenvalues --- 0.22025 0.22590 0.22723 0.22999 0.23950 Eigenvalues --- 0.24008 0.24201 0.24423 0.24517 0.24987 Eigenvalues --- 0.25108 0.25848 0.26302 0.27093 0.28368 Eigenvalues --- 0.29518 0.30422 0.30820 0.31947 0.32795 Eigenvalues --- 0.33201 0.34378 0.34745 0.34950 0.35138 Eigenvalues --- 0.35272 0.35372 0.35373 0.35449 0.35466 Eigenvalues --- 0.35482 0.35645 0.35696 0.35781 0.35888 Eigenvalues --- 0.35999 0.36241 0.37424 0.41059 0.42551 Eigenvalues --- 0.42735 0.43063 0.45650 0.46119 0.46875 Eigenvalues --- 0.46952 0.48213 0.49053 0.49177 0.49758 Eigenvalues --- 0.51379 0.51733 0.52389 0.53173 0.54175 Eigenvalues --- 0.54699 0.56667 0.57502 0.59534 0.60970 Eigenvalues --- 0.64882 0.69653 1.32535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.26587021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31676 0.68324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 -0.00000 0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 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-0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.259921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674406 5.298333 7.287578 2 9 0 -1.138050 7.910609 3.752470 3 9 0 3.818707 9.714055 3.890309 4 8 0 3.131779 5.688419 4.876421 5 1 0 3.392920 5.428574 3.966925 6 7 0 5.362006 7.361398 0.982705 7 7 0 4.546641 5.968692 2.548569 8 7 0 5.013004 7.103275 3.124367 9 7 0 2.002966 7.549956 8.467925 10 7 0 -0.396944 9.351703 15.462535 11 6 0 4.776044 6.175415 1.265682 12 6 0 5.488619 7.918862 2.171549 13 6 0 4.923094 7.276419 4.564231 14 6 0 3.513661 7.003134 5.051567 15 6 0 2.371913 8.053208 4.904684 16 6 0 1.031611 7.535127 4.535057 17 6 0 0.075984 8.370255 4.094180 18 6 0 0.272295 9.802979 4.216029 19 6 0 1.549449 10.217258 4.189913 20 6 0 2.586986 9.407349 4.364595 21 6 0 3.010212 7.632037 6.282843 22 6 0 2.259038 6.940577 7.350210 23 6 0 1.041809 5.497515 8.870139 24 6 0 1.310585 6.747814 9.347473 25 6 0 0.937083 7.290386 10.666672 26 6 0 0.276757 6.508449 11.620274 27 6 0 -0.068596 7.033690 12.852579 28 6 0 0.244923 8.362048 13.155127 29 6 0 0.905520 9.152217 12.211224 30 6 0 1.246173 8.617265 10.980697 31 6 0 -0.110371 8.910291 14.432077 32 1 0 4.511025 5.444716 0.515177 33 1 0 5.902970 8.892650 2.386251 34 1 0 0.828066 6.477943 4.636201 35 1 0 -0.575437 10.420242 4.506580 36 1 0 3.610387 8.438036 6.691620 37 1 0 0.516724 4.688298 9.354593 38 1 0 0.028981 5.475473 11.404467 39 1 0 -0.579860 6.420398 13.585493 40 1 0 1.148300 10.182099 12.446431 41 1 0 1.757830 9.222432 10.243077 42 1 0 5.251701 8.282814 4.804689 43 1 0 5.584091 6.553587 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170704 4.307263 0.981273 0.000000 6 N 7.589865 7.086887 4.046100 4.788925 4.064318 7 N 5.581874 6.126674 4.044490 2.738482 1.906445 8 N 5.633505 6.235525 2.971395 2.934369 2.477741 9 N 2.563391 5.677285 5.379109 4.199814 5.166356 10 N 9.356827 11.821659 12.321503 11.744673 12.724113 11 C 6.830276 6.646167 4.508563 3.997276 3.125303 12 C 6.898489 6.812645 2.994238 4.224442 3.717105 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914222 2.964906 1.380213 1.915794 15 C 3.708643 3.696995 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817368 3.214983 17 C 4.710567 1.342356 3.981876 4.140293 4.435284 18 C 5.629579 2.405208 3.562448 5.053946 5.379198 19 C 5.814375 3.568562 2.343610 4.846178 5.136108 20 C 5.124513 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042312 4.700603 2.906753 3.875366 23 C 1.715912 6.063444 7.091480 4.511563 5.438197 24 C 2.544903 6.217071 6.698501 4.942608 5.918345 25 C 3.991265 7.245485 7.752227 6.396092 7.374556 26 C 4.710633 8.116038 9.087007 7.369068 8.333688 27 C 6.084305 9.204603 10.130043 8.698923 9.670230 28 C 6.771846 9.514535 10.021812 9.166199 10.145847 29 C 6.299674 8.790238 8.834022 8.411508 9.381958 30 C 4.983756 7.644027 7.621974 7.028217 7.998079 31 C 8.202167 10.775412 11.278855 10.592571 11.572157 32 H 7.343926 6.962237 5.486172 4.580629 3.628359 33 H 7.404246 7.239262 2.698342 4.914015 4.560559 34 H 3.022841 2.588267 4.469085 2.447069 2.850892 35 H 6.247375 2.680200 4.492994 6.022490 6.399675 36 H 3.736431 5.609317 3.085282 3.329325 4.065478 37 H 2.446411 6.671234 8.125253 5.281362 6.152031 38 H 4.437069 8.114488 9.422854 7.231050 8.163046 39 H 6.782660 9.960956 11.144154 9.495262 10.453877 40 H 7.123322 9.272110 8.975375 9.023990 9.976790 41 H 4.913297 7.227377 6.696758 6.570996 7.513785 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676417 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235671 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303765 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980078 3.824386 3.323742 3.617468 10.991855 16 C 5.603722 4.330737 4.245943 4.051074 11.169176 17 C 6.216196 5.305015 5.188443 4.849309 11.420438 18 C 6.505448 5.979315 5.563672 5.113702 11.275434 19 C 5.742622 5.452291 4.777917 5.061774 11.472124 20 C 4.829475 4.354602 3.568261 4.541839 11.492224 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184214 7.243487 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821386 10.040871 9.745065 3.741904 4.827104 27 C 13.057287 11.340514 10.975683 4.876791 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212573 10.805531 10.180401 4.217098 3.508166 30 C 10.884720 9.434448 8.843252 2.833004 4.829710 31 C 14.602451 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889410 4.294805 4.493372 4.148699 11.268036 35 H 7.551653 7.062987 6.644055 5.529824 11.009385 36 H 6.067868 4.913156 4.058844 2.554946 9.686199 37 H 10.035474 8.012591 8.053842 3.344276 7.738804 38 H 11.857951 9.953866 9.800525 4.101631 5.628009 39 H 13.965011 12.177797 11.881987 5.842636 3.485584 40 H 12.535098 11.281365 10.550638 4.846353 3.489158 41 H 10.109798 8.807369 8.109440 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109475 43 H 4.152504 2.770316 2.082224 5.049819 12.329920 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558146 0.000000 16 C 5.153485 5.059480 3.900182 2.590438 1.483725 17 C 5.908324 5.761674 4.991182 3.821417 2.455346 18 C 6.492113 5.910992 5.304213 4.363910 2.818570 19 C 5.941258 4.987332 4.491116 3.864087 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471400 1.576113 22 C 6.628898 6.181082 3.869324 2.619494 2.689105 23 C 8.498932 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215645 9.658083 7.288914 6.184712 5.986747 26 C 11.294782 10.882610 8.483277 7.339630 7.202438 27 C 12.588224 12.072721 9.678461 8.584246 8.376428 28 C 12.910125 12.179152 9.842122 8.843018 8.525801 29 C 11.985292 11.105001 8.839458 7.917174 7.532839 30 C 10.620930 9.802409 7.515894 6.549924 6.205110 31 C 14.307710 13.514887 11.197308 10.235468 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199852 5.465485 4.172769 2.767811 2.221938 35 H 7.560446 6.962906 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261956 9.314098 7.004430 5.732027 5.879289 38 H 11.216929 11.001117 8.601429 7.405138 7.374363 39 H 13.435903 13.013453 10.601814 9.482847 9.313189 40 H 12.418663 11.381292 9.209838 8.389562 7.931415 41 H 9.949249 8.987082 6.786395 5.912698 5.499329 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647740 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790084 5.656434 6.386698 6.666197 6.162329 24 C 4.884367 5.635038 6.061667 6.220492 5.790631 25 C 6.137225 6.716045 6.954557 7.133721 6.849809 26 C 7.198901 7.755561 8.104122 8.401504 8.147740 27 C 8.404944 8.860975 9.076077 9.369896 9.205012 28 C 8.695303 9.062526 9.054529 9.247629 9.157039 29 C 7.845663 8.196707 8.046590 8.117289 8.028824 30 C 6.539368 6.989598 6.936504 6.983315 6.796677 31 C 10.057147 10.353670 10.262113 10.457776 10.434414 32 H 5.712755 6.406062 7.117415 6.712062 5.849992 33 H 5.494576 6.094561 5.990098 4.894990 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621164 6.436071 7.254279 7.636088 7.173250 38 H 7.241287 7.862714 8.394054 8.766192 8.459482 39 H 9.260122 9.711699 9.997744 10.355048 10.196850 40 H 8.343256 8.613520 8.285568 8.266332 8.245370 41 H 5.996323 6.431465 6.234513 6.137906 5.939549 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350288 9.046748 9.484215 10.919359 33 H 5.014042 6.459854 8.786275 8.610977 9.787372 34 H 2.967343 3.102830 4.351225 4.743600 6.085928 35 H 4.877097 5.313055 6.774170 6.362237 7.073220 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345997 43 H 3.050944 4.061717 6.028472 6.063862 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788384 11.412775 33 H 11.072754 12.192594 12.176359 11.025968 9.778860 34 H 7.005865 8.283823 8.744255 8.033599 6.708512 35 H 8.162904 9.021160 8.927850 7.947493 6.962986 36 H 6.255240 7.311944 7.287595 6.188085 4.900798 37 H 2.916135 4.251985 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728021 9.736730 8.631449 7.368798 43 H 8.446345 9.647096 9.872856 8.940227 7.632276 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136871 5.622685 6.053737 0.000000 35 H 10.050459 8.158386 6.985635 4.186687 0.000000 36 H 8.601264 6.922395 4.898858 3.975930 5.121002 37 H 6.633198 9.729434 9.759406 5.055985 7.586253 38 H 4.580810 11.775666 11.291991 6.888607 8.508637 39 H 2.671459 14.060663 13.174298 9.059547 9.920959 40 H 2.672927 13.270476 11.201642 8.650029 8.128297 41 H 4.597317 10.792741 8.889356 6.311397 6.307636 42 H 11.037760 5.196472 2.577769 4.780638 6.213937 43 H 11.225317 4.789993 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619228 2.249338 0.000000 39 H 8.315920 4.701402 2.453660 0.000000 40 H 6.497806 6.335629 4.948827 4.293529 0.000000 41 H 4.081678 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872149 10.704121 8.879268 43 H 3.184678 6.905694 8.509004 10.529473 9.356935 41 42 43 41 H 0.000000 42 H 6.531928 0.000000 43 H 6.980899 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427880896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1220 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3287 1789. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000663 0.000000130 -0.000000204 2 9 0.000000317 0.000001182 -0.000000176 3 9 0.000000749 -0.000000249 0.000000284 4 8 -0.000000426 -0.000000116 -0.000000068 5 1 -0.000000423 -0.000000143 -0.000000112 6 7 0.000000293 -0.000000461 0.000000225 7 7 -0.000000188 -0.000000331 0.000000006 8 7 0.000000131 -0.000000465 0.000000177 9 7 -0.000000099 -0.000000071 -0.000000016 10 7 0.000000009 0.000000059 0.000000001 11 6 -0.000000034 -0.000000332 0.000000014 12 6 0.000000329 -0.000000550 0.000000179 13 6 0.000000037 -0.000000584 0.000000104 14 6 -0.000000069 -0.000000250 0.000000057 15 6 0.000000285 0.000000181 0.000000053 16 6 0.000000114 0.000000502 -0.000000063 17 6 0.000000312 0.000000739 -0.000000071 18 6 0.000000827 0.000000791 0.000000038 19 6 0.000000999 0.000000260 0.000000196 20 6 0.000000600 0.000000134 0.000000109 21 6 0.000000056 -0.000000176 0.000000060 22 6 -0.000000211 -0.000000070 -0.000000053 23 6 -0.000000715 0.000000164 -0.000000225 24 6 -0.000000391 0.000000033 -0.000000108 25 6 -0.000000322 0.000000049 -0.000000103 26 6 -0.000000626 0.000000192 -0.000000185 27 6 -0.000000520 0.000000223 -0.000000178 28 6 -0.000000141 0.000000067 -0.000000034 29 6 0.000000135 -0.000000097 0.000000091 30 6 0.000000063 -0.000000043 0.000000057 31 6 -0.000000076 0.000000030 -0.000000123 32 1 -0.000000214 -0.000000176 -0.000000023 33 1 0.000000633 -0.000000714 0.000000327 34 1 -0.000000175 0.000000522 -0.000000169 35 1 0.000000899 0.000000975 0.000000056 36 1 0.000000248 -0.000000391 0.000000150 37 1 -0.000000959 0.000000275 -0.000000313 38 1 -0.000000892 0.000000259 -0.000000305 39 1 -0.000000743 0.000000271 -0.000000275 40 1 0.000000432 -0.000000159 0.000000147 41 1 0.000000286 -0.000000147 0.000000106 42 1 0.000000321 -0.000000698 0.000000241 43 1 -0.000000187 -0.000000815 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000046 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 90 91 150 DE= -2.96D-11 DEPred=-1.26D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00064 0.00258 0.00346 0.00559 0.00867 Eigenvalues --- 0.01281 0.01536 0.01626 0.01668 0.01830 Eigenvalues --- 0.01905 0.01973 0.02043 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02200 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02468 0.02552 0.02586 0.02635 0.02853 Eigenvalues --- 0.02936 0.03851 0.04418 0.05271 0.05714 Eigenvalues --- 0.05868 0.05928 0.06583 0.06714 0.07581 Eigenvalues --- 0.08189 0.08473 0.09288 0.10449 0.12297 Eigenvalues --- 0.13178 0.14457 0.15770 0.15797 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16061 0.16064 Eigenvalues --- 0.16403 0.17871 0.19461 0.20689 0.21127 Eigenvalues --- 0.22038 0.22589 0.22697 0.23012 0.23954 Eigenvalues --- 0.24053 0.24202 0.24448 0.24527 0.24988 Eigenvalues --- 0.25109 0.25853 0.26394 0.27092 0.28371 Eigenvalues --- 0.29501 0.30581 0.30813 0.31993 0.32817 Eigenvalues --- 0.33230 0.34379 0.34777 0.34969 0.35152 Eigenvalues --- 0.35313 0.35373 0.35402 0.35454 0.35473 Eigenvalues --- 0.35492 0.35652 0.35714 0.35775 0.35891 Eigenvalues --- 0.36004 0.36243 0.37524 0.41093 0.42554 Eigenvalues --- 0.42736 0.43518 0.45551 0.46124 0.46910 Eigenvalues --- 0.46965 0.48184 0.49031 0.49160 0.49870 Eigenvalues --- 0.51386 0.51728 0.52386 0.53261 0.54467 Eigenvalues --- 0.54734 0.56723 0.57547 0.59562 0.61300 Eigenvalues --- 0.64889 0.69810 1.32686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.60771029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51167 0.48833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 -0.00000 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D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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 0.000008 0.000004 NO Predicted change in Energy=-7.382131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674398 5.298338 7.287575 2 9 0 -1.138052 7.910604 3.752460 3 9 0 3.818702 9.714056 3.890304 4 8 0 3.131778 5.688421 4.876422 5 1 0 3.392923 5.428574 3.966928 6 7 0 5.362014 7.361395 0.982709 7 7 0 4.546648 5.968690 2.548574 8 7 0 5.013007 7.103276 3.124371 9 7 0 2.002961 7.549959 8.467924 10 7 0 -0.396929 9.351696 15.462543 11 6 0 4.776055 6.175410 1.265687 12 6 0 5.488622 7.918862 2.171552 13 6 0 4.923092 7.276423 4.564234 14 6 0 3.513658 7.003137 5.051567 15 6 0 2.371909 8.053209 4.904680 16 6 0 1.031609 7.535126 4.535051 17 6 0 0.075981 8.370252 4.094172 18 6 0 0.272290 9.802977 4.216019 19 6 0 1.549444 10.217256 4.189905 20 6 0 2.586981 9.407349 4.364589 21 6 0 3.010206 7.632041 6.282841 22 6 0 2.259032 6.940581 7.350208 23 6 0 1.041802 5.497519 8.870137 24 6 0 1.310581 6.747816 9.347472 25 6 0 0.937082 7.290387 10.666672 26 6 0 0.276751 6.508451 11.620273 27 6 0 -0.068596 7.033690 12.852580 28 6 0 0.244930 8.362045 13.155132 29 6 0 0.905530 9.152213 12.211230 30 6 0 1.246179 8.617264 10.980701 31 6 0 -0.110359 8.910286 14.432084 32 1 0 4.511039 5.444709 0.515184 33 1 0 5.902969 8.892651 2.386253 34 1 0 0.828064 6.477942 4.636196 35 1 0 -0.575444 10.420239 4.506568 36 1 0 3.610379 8.438041 6.691618 37 1 0 0.516718 4.688301 9.354591 38 1 0 0.028969 5.475477 11.404462 39 1 0 -0.579864 6.420398 13.585492 40 1 0 1.148317 10.182093 12.446440 41 1 0 1.757839 9.222430 10.243083 42 1 0 5.251697 8.282819 4.804691 43 1 0 5.584089 6.553593 5.049824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218318 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589864 7.086890 4.046101 4.788924 4.064317 7 N 5.581874 6.126678 4.044491 2.738482 1.906445 8 N 5.633505 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677291 5.379111 4.199814 5.166356 10 N 9.356827 11.821678 12.321509 11.744672 12.724112 11 C 6.830275 6.646172 4.508565 3.997276 3.125303 12 C 6.898488 6.812646 2.994238 4.224442 3.717104 13 C 4.677972 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968258 16 C 3.604550 2.336849 3.596016 2.817368 3.214985 17 C 4.710564 1.342356 3.981876 4.140294 4.435286 18 C 5.629576 2.405208 3.562448 5.053946 5.379200 19 C 5.814372 3.568562 2.343610 4.846178 5.136108 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867081 3.273025 2.402177 3.219502 22 C 1.744328 5.042313 4.700604 2.906752 3.875366 23 C 1.715912 6.063445 7.091481 4.511563 5.438196 24 C 2.544903 6.217077 6.698503 4.942607 5.918345 25 C 3.991264 7.245494 7.752231 6.396091 7.374556 26 C 4.710633 8.116045 9.087010 7.369067 8.333687 27 C 6.084304 9.204613 10.130047 8.698922 9.670229 28 C 6.771846 9.514551 10.021817 9.166198 10.145846 29 C 6.299674 8.790257 8.834028 8.411507 9.381958 30 C 4.983756 7.644044 7.621979 7.028217 7.998079 31 C 8.202166 10.775430 11.278861 10.592570 11.572156 32 H 7.343925 6.962243 5.486173 4.580629 3.628358 33 H 7.404246 7.239262 2.698341 4.914014 4.560559 34 H 3.022838 2.588267 4.469084 2.447070 2.850893 35 H 6.247372 2.680201 4.492994 6.022490 6.399677 36 H 3.736432 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671235 8.125254 5.281361 6.152030 38 H 4.437068 8.114489 9.422856 7.231049 8.163045 39 H 6.782660 9.960964 11.144157 9.495260 10.453876 40 H 7.123322 9.272133 8.975382 9.023989 9.976789 41 H 4.913297 7.227396 6.696765 6.570995 7.513784 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676417 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149265 0.000000 10 N 15.709625 14.235669 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882702 12.303761 14 C 4.483344 2.898642 2.443800 3.775276 11.366479 15 C 4.980079 3.824388 3.323743 3.617470 10.991861 16 C 5.603724 4.330740 4.245944 4.051078 11.169187 17 C 6.216199 5.305020 5.188445 4.849314 11.420453 18 C 6.505452 5.979319 5.563674 5.113708 11.275452 19 C 5.742625 5.452294 4.777918 5.061778 11.472137 20 C 4.829477 4.354604 3.568262 4.541843 11.492232 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249917 1.377109 6.862206 25 C 10.647263 8.982169 8.575225 2.457228 5.387853 26 C 11.821386 10.040870 9.745064 3.741904 4.827104 27 C 13.057287 11.340513 10.975681 4.876791 3.506118 28 C 13.242119 11.693245 11.177442 5.071496 2.591436 29 C 12.212574 10.805530 10.180399 4.217098 3.508166 30 C 10.884721 9.434448 8.843250 2.833004 4.829710 31 C 14.602452 13.098034 12.545060 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210375 33 H 2.146465 3.227306 2.130426 7.348443 14.522011 34 H 5.889411 4.294807 4.493373 4.148703 11.268046 35 H 7.551656 7.062992 6.644057 5.529830 11.009407 36 H 6.067869 4.913156 4.058844 2.554945 9.686197 37 H 10.035473 8.012590 8.053841 3.344276 7.738804 38 H 11.857950 9.953865 9.800524 4.101631 5.628009 39 H 13.965010 12.177796 11.881985 5.842636 3.485584 40 H 12.535099 11.281364 10.550636 4.846353 3.489158 41 H 10.109800 8.807368 8.109438 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950822 12.109471 43 H 4.152504 2.770316 2.082224 5.049815 12.329910 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748507 4.147522 2.688463 1.558146 0.000000 16 C 5.153489 5.059481 3.900182 2.590438 1.483726 17 C 5.908329 5.761675 4.991183 3.821418 2.455346 18 C 6.492118 5.910994 5.304214 4.363910 2.818571 19 C 5.941262 4.987333 4.491116 3.864086 2.422902 20 C 4.984041 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181082 3.869323 2.619494 2.689106 23 C 8.498931 8.396913 6.063803 4.791496 4.901590 24 C 8.812060 8.385774 6.017394 4.834618 4.750671 25 C 10.215645 9.658083 7.288911 6.184711 5.986750 26 C 11.294781 10.882609 8.483274 7.339630 7.202440 27 C 12.588224 12.072720 9.678458 8.584246 8.376431 28 C 12.910126 12.179152 9.842118 8.843018 8.525806 29 C 11.985292 11.105000 8.839454 7.917173 7.532845 30 C 10.620931 9.802408 7.515890 6.549923 6.205116 31 C 14.307711 13.514886 11.197303 10.235468 9.882695 32 H 1.080469 3.133793 4.463158 4.899209 5.536048 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199855 5.465485 4.172769 2.767811 2.221938 35 H 7.560451 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004429 5.732026 5.879290 38 H 11.216928 11.001117 8.601428 7.405138 7.374363 39 H 13.435902 13.013452 10.601811 9.482846 9.313191 40 H 12.418664 11.381291 9.209833 8.389561 7.931423 41 H 9.949251 8.987082 6.786390 5.912697 5.499336 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647741 22 C 3.128124 4.172702 4.686533 4.607345 3.886698 23 C 4.790085 5.656435 6.386700 6.666198 6.162330 24 C 4.884371 5.635042 6.061672 6.220496 5.790634 25 C 6.137231 6.716053 6.954566 7.133727 6.849814 26 C 7.198905 7.755567 8.104128 8.401509 8.147743 27 C 8.404949 8.860983 9.076086 9.369903 9.205017 28 C 8.695312 9.062539 9.054544 9.247640 9.157047 29 C 7.845674 8.196722 8.046607 8.117303 8.028833 30 C 6.539378 6.989612 6.936519 6.983327 6.796685 31 C 10.057157 10.353685 10.262129 10.457789 10.434422 32 H 5.712759 6.406067 7.117421 6.712067 5.849995 33 H 5.494576 6.094561 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697516 2.720655 37 H 5.621164 6.436072 7.254279 7.636089 7.173250 38 H 7.241288 7.862715 8.394056 8.766194 8.459483 39 H 9.260126 9.711706 9.997751 10.355054 10.196854 40 H 8.343269 8.613540 8.285589 8.266348 8.245381 41 H 5.996335 6.431482 6.234532 6.137921 5.939559 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348449 7.350288 9.046747 9.484216 10.919360 33 H 5.014042 6.459854 8.786275 8.610977 9.787371 34 H 2.967344 3.102831 4.351226 4.743604 6.085934 35 H 4.877097 5.313055 6.774171 6.362242 7.073230 36 H 1.084869 2.121854 4.471040 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206890 7.345995 43 H 3.050944 4.061716 6.028470 6.063858 7.327108 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255538 13.655725 12.788385 11.412777 33 H 11.072753 12.192593 12.176358 11.025967 9.778859 34 H 7.005869 8.283828 8.744264 8.033609 6.708521 35 H 8.162911 9.021171 8.927868 7.947515 6.963004 36 H 6.255240 7.311943 7.287594 6.188083 4.900796 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622680 9.728019 9.736726 8.631444 7.368794 43 H 8.446340 9.647090 9.872848 8.940217 7.632267 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136880 5.622688 6.053737 0.000000 35 H 10.050479 8.158392 6.985635 4.186687 0.000000 36 H 8.601262 6.922396 4.898858 3.975930 5.121002 37 H 6.633198 9.729434 9.759406 5.055986 7.586254 38 H 4.580810 11.775665 11.291991 6.888607 8.508638 39 H 2.671459 14.060662 13.174298 9.059551 9.920968 40 H 2.672927 13.270478 11.201640 8.650041 8.128323 41 H 4.597317 10.792744 8.889355 6.311408 6.307658 42 H 11.037755 5.196472 2.577770 4.780638 6.213936 43 H 11.225308 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619228 2.249337 0.000000 39 H 8.315919 4.701401 2.453659 0.000000 40 H 6.497803 6.335629 4.948827 4.293529 0.000000 41 H 4.081675 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872149 10.704120 8.879262 43 H 3.184676 6.905692 8.509002 10.529467 9.356923 41 42 43 41 H 0.000000 42 H 6.531923 0.000000 43 H 6.980889 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183526 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425261230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3059 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1186 248. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000630 0.000000108 -0.000000190 2 9 0.000000277 0.000001176 -0.000000154 3 9 0.000000785 -0.000000241 0.000000249 4 8 -0.000000418 -0.000000123 -0.000000081 5 1 -0.000000434 -0.000000109 -0.000000099 6 7 0.000000224 -0.000000463 0.000000213 7 7 -0.000000248 -0.000000391 -0.000000017 8 7 0.000000149 -0.000000506 0.000000196 9 7 -0.000000107 -0.000000071 -0.000000059 10 7 -0.000000093 0.000000136 0.000000075 11 6 -0.000000086 -0.000000224 0.000000003 12 6 0.000000444 -0.000000582 0.000000135 13 6 0.000000054 -0.000000603 0.000000171 14 6 -0.000000058 -0.000000225 0.000000022 15 6 0.000000233 0.000000075 0.000000007 16 6 0.000000135 0.000000492 -0.000000085 17 6 0.000000395 0.000000816 -0.000000064 18 6 0.000000768 0.000000707 0.000000083 19 6 0.000000874 0.000000441 0.000000165 20 6 0.000000675 0.000000054 0.000000188 21 6 0.000000048 -0.000000201 0.000000078 22 6 -0.000000205 -0.000000052 -0.000000041 23 6 -0.000000693 0.000000131 -0.000000232 24 6 -0.000000386 0.000000073 -0.000000121 25 6 -0.000000290 0.000000062 -0.000000090 26 6 -0.000000583 0.000000149 -0.000000104 27 6 -0.000000454 0.000000390 -0.000000103 28 6 -0.000000202 0.000000123 0.000000045 29 6 -0.000000025 -0.000000162 0.000000198 30 6 0.000000033 0.000000012 0.000000080 31 6 0.000000080 -0.000000149 -0.000000475 32 1 -0.000000241 -0.000000150 -0.000000009 33 1 0.000000654 -0.000000708 0.000000335 34 1 -0.000000173 0.000000565 -0.000000168 35 1 0.000000951 0.000000943 0.000000061 36 1 0.000000259 -0.000000394 0.000000148 37 1 -0.000000967 0.000000260 -0.000000308 38 1 -0.000000832 0.000000231 -0.000000291 39 1 -0.000000692 0.000000260 -0.000000296 40 1 0.000000371 -0.000000177 0.000000091 41 1 0.000000255 -0.000000142 0.000000082 42 1 0.000000325 -0.000000702 0.000000237 43 1 -0.000000173 -0.000000831 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001176 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000069 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 90 91 151 DE= 3.55D-11 DEPred=-7.38D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00051 0.00276 0.00339 0.00578 0.00865 Eigenvalues --- 0.01282 0.01538 0.01620 0.01674 0.01830 Eigenvalues --- 0.01905 0.01963 0.02038 0.02081 0.02112 Eigenvalues --- 0.02123 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02301 0.02406 Eigenvalues --- 0.02479 0.02554 0.02585 0.02630 0.02835 Eigenvalues --- 0.02943 0.03858 0.04406 0.05274 0.05720 Eigenvalues --- 0.05869 0.05934 0.06594 0.06711 0.07574 Eigenvalues --- 0.08189 0.08467 0.09289 0.10450 0.12292 Eigenvalues --- 0.13177 0.14428 0.15722 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16060 0.16064 Eigenvalues --- 0.16380 0.17865 0.19458 0.20503 0.21128 Eigenvalues --- 0.22026 0.22590 0.22722 0.23001 0.23950 Eigenvalues --- 0.24012 0.24200 0.24423 0.24517 0.24987 Eigenvalues --- 0.25108 0.25849 0.26309 0.27092 0.28368 Eigenvalues --- 0.29514 0.30425 0.30820 0.31951 0.32797 Eigenvalues --- 0.33204 0.34378 0.34739 0.34951 0.35138 Eigenvalues --- 0.35277 0.35373 0.35376 0.35451 0.35467 Eigenvalues --- 0.35483 0.35646 0.35698 0.35783 0.35888 Eigenvalues --- 0.35999 0.36241 0.37426 0.41067 0.42544 Eigenvalues --- 0.42736 0.43117 0.45619 0.46120 0.46899 Eigenvalues --- 0.46983 0.48199 0.49048 0.49155 0.49768 Eigenvalues --- 0.51378 0.51730 0.52389 0.53173 0.54192 Eigenvalues --- 0.54699 0.56661 0.57504 0.59542 0.60996 Eigenvalues --- 0.64878 0.69650 1.32550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.10413581D-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: 0.55637 0.44363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.727408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674424 5.298326 7.287584 2 9 0 -1.138050 7.910612 3.752490 3 9 0 3.818710 9.714053 3.890310 4 8 0 3.131782 5.688416 4.876420 5 1 0 3.392917 5.428574 3.966921 6 7 0 5.361995 7.361404 0.982698 7 7 0 4.546630 5.968696 2.548560 8 7 0 5.013001 7.103275 3.124360 9 7 0 2.002973 7.549953 8.467926 10 7 0 -0.396971 9.351714 15.462520 11 6 0 4.776029 6.175422 1.265673 12 6 0 5.488616 7.918863 2.171543 13 6 0 4.923097 7.276415 4.564225 14 6 0 3.513666 7.003131 5.051567 15 6 0 2.371918 8.053206 4.904689 16 6 0 1.031615 7.535126 4.535067 17 6 0 0.075986 8.370256 4.094195 18 6 0 0.272299 9.802980 4.216045 19 6 0 1.549453 10.217257 4.189924 20 6 0 2.586990 9.407347 4.364600 21 6 0 3.010222 7.632032 6.282845 22 6 0 2.259049 6.940572 7.350213 23 6 0 1.041824 5.497509 8.870144 24 6 0 1.310594 6.747810 9.347475 25 6 0 0.937086 7.290385 10.666671 26 6 0 0.276754 6.508450 11.620272 27 6 0 -0.068605 7.033694 12.852574 28 6 0 0.244911 8.362053 13.155120 29 6 0 0.905513 9.152220 12.211219 30 6 0 1.246173 8.617265 10.980695 31 6 0 -0.110390 8.910299 14.432066 32 1 0 4.511003 5.444727 0.515167 33 1 0 5.902971 8.892649 2.386246 34 1 0 0.828068 6.477943 4.636211 35 1 0 -0.575432 10.420243 4.506601 36 1 0 3.610399 8.438030 6.691621 37 1 0 0.516742 4.688290 9.354600 38 1 0 0.028980 5.475474 11.404465 39 1 0 -0.579874 6.420403 13.585486 40 1 0 1.148292 10.182102 12.446424 41 1 0 1.757834 9.222430 10.243076 42 1 0 5.251707 8.282809 4.804685 43 1 0 5.584096 6.553581 5.049807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170702 4.307262 0.981273 0.000000 6 N 7.589866 7.086887 4.046097 4.788926 4.064319 7 N 5.581873 6.126669 4.044485 2.738482 1.906445 8 N 5.633504 6.235524 2.971392 2.934369 2.477742 9 N 2.563391 5.677274 5.379108 4.199815 5.166356 10 N 9.356827 11.821624 12.321497 11.744674 12.724114 11 C 6.830276 6.646163 4.508558 3.997276 3.125304 12 C 6.898489 6.812647 2.994237 4.224443 3.717106 13 C 4.677970 6.148059 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708646 3.696996 2.424991 2.484034 2.968256 16 C 3.604557 2.336849 3.596016 2.817368 3.214981 17 C 4.710573 1.342356 3.981876 4.140293 4.435282 18 C 5.629584 2.405208 3.562448 5.053946 5.379196 19 C 5.814379 3.568563 2.343610 4.846178 5.136106 20 C 5.124516 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867080 3.273024 2.402177 3.219501 22 C 1.744328 5.042309 4.700603 2.906753 3.875366 23 C 1.715912 6.063440 7.091480 4.511564 5.438197 24 C 2.544903 6.217060 6.698499 4.942609 5.918346 25 C 3.991265 7.245466 7.752225 6.396093 7.374557 26 C 4.710633 8.116017 9.087004 7.369069 8.333689 27 C 6.084305 9.204577 10.130040 8.698924 9.670231 28 C 6.771846 9.514506 10.021808 9.166200 10.145848 29 C 6.299674 8.790213 8.834019 8.411509 9.381959 30 C 4.983756 7.644006 7.621971 7.028218 7.998080 31 C 8.202166 10.775380 11.278850 10.592572 11.572157 32 H 7.343926 6.962230 5.486165 4.580629 3.628359 33 H 7.404247 7.239268 2.698344 4.914017 4.560561 34 H 3.022845 2.588267 4.469085 2.447070 2.850890 35 H 6.247380 2.680200 4.492994 6.022490 6.399673 36 H 3.736430 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671232 8.125253 5.281362 6.152031 38 H 4.437069 8.114468 9.422852 7.231052 8.163047 39 H 6.782660 9.960928 11.144151 9.495263 10.453878 40 H 7.123322 9.272083 8.975371 9.023991 9.976790 41 H 4.913297 7.227359 6.696756 6.570996 7.513785 42 H 5.279098 6.486497 2.222166 3.351135 3.507649 43 H 4.676414 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149267 0.000000 10 N 15.709624 14.235672 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882707 12.303773 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980077 3.824381 3.323741 3.617464 10.991846 16 C 5.603722 4.330732 4.245942 4.051066 11.169158 17 C 6.216196 5.305010 5.188442 4.849299 11.420410 18 C 6.505446 5.979309 5.563670 5.113693 11.275406 19 C 5.742619 5.452285 4.777915 5.061768 11.472103 20 C 4.829472 4.354596 3.568259 4.541836 11.492212 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184215 7.243487 7.166782 2.301763 7.770743 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575228 2.457228 5.387853 26 C 11.821387 10.040873 9.745068 3.741904 4.827103 27 C 13.057288 11.340516 10.975686 4.876791 3.506117 28 C 13.242118 11.693248 11.177447 5.071496 2.591436 29 C 12.212573 10.805532 10.180404 4.217098 3.508166 30 C 10.884720 9.434449 8.843254 2.833003 4.829710 31 C 14.602451 13.098037 12.545066 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889411 4.294801 4.493372 4.148692 11.268019 35 H 7.551651 7.062981 6.644053 5.529813 11.009349 36 H 6.067868 4.913155 4.058843 2.554948 9.686202 37 H 10.035475 8.012591 8.053842 3.344276 7.738804 38 H 11.857952 9.953868 9.800528 4.101631 5.628009 39 H 13.965012 12.177799 11.881991 5.842636 3.485584 40 H 12.535097 11.281365 10.550641 4.846353 3.489157 41 H 10.109797 8.807369 8.109441 2.451210 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109483 43 H 4.152504 2.770318 2.082225 5.049825 12.329935 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748501 4.147522 2.688463 1.558146 0.000000 16 C 5.153482 5.059482 3.900182 2.590438 1.483725 17 C 5.908319 5.761675 4.991182 3.821417 2.455346 18 C 6.492107 5.910993 5.304213 4.363910 2.818570 19 C 5.941252 4.987332 4.491116 3.864087 2.422902 20 C 4.984033 3.929951 3.168299 2.666628 1.473652 21 C 5.514690 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689104 23 C 8.498932 8.396915 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017399 4.834619 4.750665 25 C 10.215644 9.658085 7.288918 6.184713 5.986742 26 C 11.294782 10.882612 8.483282 7.339632 7.202433 27 C 12.588224 12.072723 9.678467 8.584248 8.376421 28 C 12.910125 12.179155 9.842129 8.843019 8.525793 29 C 11.985290 11.105003 8.839464 7.917175 7.532831 30 C 10.620929 9.802410 7.515899 6.549924 6.205104 31 C 14.307709 13.514889 11.197315 10.235469 9.882681 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883739 4.047591 4.417641 34 H 5.199851 5.465487 4.172769 2.767811 2.221938 35 H 7.560440 6.962906 6.334098 5.356712 3.801080 36 H 5.993246 4.922229 2.756508 2.181300 2.207951 37 H 9.261956 9.314099 7.004430 5.732027 5.879289 38 H 11.216930 11.001120 8.601434 7.405140 7.374358 39 H 13.435903 13.013456 10.601820 9.482848 9.313182 40 H 12.418662 11.381294 9.209844 8.389563 7.931408 41 H 9.949248 8.987083 6.786399 5.912698 5.499324 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128121 4.172699 4.686530 4.607344 3.886696 23 C 4.790082 5.656431 6.386697 6.666196 6.162329 24 C 4.884360 5.635028 6.061658 6.220486 5.790627 25 C 6.137215 6.716030 6.954542 7.133710 6.849803 26 C 7.198889 7.755544 8.104105 8.401493 8.147733 27 C 8.404929 8.860954 9.076056 9.369882 9.205004 28 C 8.695287 9.062503 9.054506 9.247613 9.157030 29 C 7.845648 8.196686 8.046568 8.117273 8.028815 30 C 6.539356 6.989580 6.936486 6.983303 6.796670 31 C 10.057130 10.353645 10.262086 10.457757 10.434404 32 H 5.712750 6.406054 7.117406 6.712054 5.849985 33 H 5.494580 6.094566 5.990103 4.894993 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621162 6.436070 7.254278 7.636088 7.173250 38 H 7.241276 7.862699 8.394040 8.766183 8.459477 39 H 9.260107 9.711678 9.997722 10.355033 10.196842 40 H 8.343241 8.613499 8.285544 8.266314 8.245361 41 H 5.996312 6.431450 6.234497 6.137894 5.939543 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230783 32 H 6.348446 7.350286 9.046747 9.484214 10.919358 33 H 5.014044 6.459856 8.786276 8.610979 9.787374 34 H 2.967342 3.102828 4.351222 4.743592 6.085917 35 H 4.877097 5.313052 6.774167 6.362226 7.073202 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894618 4.628627 3.402081 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050945 4.061719 6.028474 6.063868 7.327123 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655722 12.788381 11.412773 33 H 11.072757 12.192598 12.176362 11.025971 9.778862 34 H 7.005853 8.283809 8.744240 8.033585 6.708501 35 H 8.162883 9.021134 8.927821 7.947466 6.962964 36 H 6.255243 7.311947 7.287599 6.188088 4.900800 37 H 2.916135 4.251985 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146312 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728027 9.736736 8.631455 7.368803 43 H 8.446355 9.647108 9.872869 8.940239 7.632286 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136855 5.622682 6.053741 0.000000 35 H 10.050426 8.158377 6.985639 4.186687 0.000000 36 H 8.601267 6.922394 4.898859 3.975929 5.121002 37 H 6.633198 9.729434 9.759408 5.055983 7.586252 38 H 4.580809 11.775666 11.291994 6.888596 8.508619 39 H 2.671459 14.060662 13.174302 9.059532 9.920932 40 H 2.672927 13.270473 11.201644 8.650015 8.128267 41 H 4.597317 10.792738 8.889358 6.311387 6.307617 42 H 11.037766 5.196472 2.577769 4.780638 6.213937 43 H 11.225331 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249337 0.000000 39 H 8.315923 4.701402 2.453659 0.000000 40 H 6.497809 6.335629 4.948827 4.293529 0.000000 41 H 4.081680 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872154 10.704128 8.879274 43 H 3.184679 6.905695 8.509014 10.529485 9.356947 41 42 43 41 H 0.000000 42 H 6.531932 0.000000 43 H 6.980908 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183537 0.0636783 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432287858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000020 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1683 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1186 248. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000650 0.000000122 -0.000000219 2 9 0.000000322 0.000001189 -0.000000168 3 9 0.000000817 -0.000000237 0.000000244 4 8 -0.000000448 -0.000000107 -0.000000075 5 1 -0.000000417 -0.000000146 -0.000000118 6 7 0.000000300 -0.000000443 0.000000141 7 7 -0.000000170 -0.000000253 0.000000026 8 7 0.000000154 -0.000000500 0.000000189 9 7 -0.000000109 -0.000000076 0.000000007 10 7 0.000000032 0.000000015 -0.000000103 11 6 -0.000000085 -0.000000391 0.000000020 12 6 0.000000319 -0.000000559 0.000000294 13 6 0.000000030 -0.000000581 0.000000054 14 6 -0.000000053 -0.000000222 0.000000055 15 6 0.000000267 0.000000087 0.000000026 16 6 0.000000090 0.000000506 -0.000000070 17 6 0.000000359 0.000000780 -0.000000050 18 6 0.000000785 0.000000763 0.000000045 19 6 0.000000884 0.000000334 0.000000184 20 6 0.000000631 0.000000092 0.000000175 21 6 0.000000048 -0.000000193 0.000000091 22 6 -0.000000237 -0.000000073 -0.000000046 23 6 -0.000000705 0.000000179 -0.000000221 24 6 -0.000000388 0.000000056 -0.000000115 25 6 -0.000000322 0.000000039 -0.000000101 26 6 -0.000000568 0.000000177 -0.000000230 27 6 -0.000000527 0.000000011 -0.000000241 28 6 -0.000000130 0.000000044 -0.000000100 29 6 0.000000202 0.000000011 -0.000000079 30 6 0.000000047 -0.000000068 -0.000000011 31 6 -0.000000182 0.000000200 0.000000270 32 1 -0.000000215 -0.000000187 -0.000000049 33 1 0.000000648 -0.000000702 0.000000318 34 1 -0.000000168 0.000000542 -0.000000169 35 1 0.000000946 0.000000946 0.000000045 36 1 0.000000259 -0.000000381 0.000000154 37 1 -0.000000953 0.000000280 -0.000000319 38 1 -0.000000866 0.000000267 -0.000000285 39 1 -0.000000744 0.000000253 -0.000000223 40 1 0.000000409 -0.000000110 0.000000163 41 1 0.000000258 -0.000000144 0.000000113 42 1 0.000000326 -0.000000705 0.000000248 43 1 -0.000000196 -0.000000813 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000031 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 90 91 152 DE= -3.77D-11 DEPred=-1.73D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00057 0.00269 0.00344 0.00574 0.00866 Eigenvalues --- 0.01282 0.01537 0.01622 0.01671 0.01830 Eigenvalues --- 0.01905 0.01969 0.02040 0.02080 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02476 0.02554 0.02585 0.02632 0.02842 Eigenvalues --- 0.02944 0.03854 0.04410 0.05273 0.05717 Eigenvalues --- 0.05869 0.05932 0.06589 0.06712 0.07577 Eigenvalues --- 0.08189 0.08466 0.09289 0.10451 0.12294 Eigenvalues --- 0.13176 0.14437 0.15742 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16390 0.17871 0.19459 0.20599 0.21128 Eigenvalues --- 0.22030 0.22590 0.22709 0.23007 0.23953 Eigenvalues --- 0.24030 0.24201 0.24436 0.24519 0.24987 Eigenvalues --- 0.25108 0.25850 0.26345 0.27092 0.28369 Eigenvalues --- 0.29509 0.30494 0.30819 0.31969 0.32811 Eigenvalues --- 0.33213 0.34378 0.34761 0.34960 0.35145 Eigenvalues --- 0.35295 0.35373 0.35386 0.35452 0.35469 Eigenvalues --- 0.35484 0.35648 0.35703 0.35778 0.35889 Eigenvalues --- 0.36001 0.36241 0.37471 0.41074 0.42554 Eigenvalues --- 0.42736 0.43269 0.45607 0.46122 0.46901 Eigenvalues --- 0.46968 0.48200 0.49044 0.49166 0.49816 Eigenvalues --- 0.51384 0.51732 0.52387 0.53227 0.54322 Eigenvalues --- 0.54707 0.56697 0.57510 0.59548 0.61098 Eigenvalues --- 0.64886 0.69717 1.32598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-9.34063414D-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: 0.87735 0.12265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 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-0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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=-1.449201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674415 5.298331 7.287581 2 9 0 -1.138051 7.910611 3.752480 3 9 0 3.818707 9.714054 3.890306 4 8 0 3.131780 5.688418 4.876421 5 1 0 3.392919 5.428574 3.966924 6 7 0 5.362002 7.361399 0.982702 7 7 0 4.546637 5.968693 2.548566 8 7 0 5.013003 7.103275 3.124364 9 7 0 2.002968 7.549955 8.467925 10 7 0 -0.396956 9.351706 15.462529 11 6 0 4.776039 6.175416 1.265679 12 6 0 5.488618 7.918862 2.171546 13 6 0 4.923095 7.276418 4.564228 14 6 0 3.513663 7.003133 5.051567 15 6 0 2.371915 8.053208 4.904686 16 6 0 1.031612 7.535127 4.535061 17 6 0 0.075984 8.370256 4.094187 18 6 0 0.272297 9.802980 4.216036 19 6 0 1.549451 10.217258 4.189918 20 6 0 2.586987 9.407348 4.364596 21 6 0 3.010216 7.632036 6.282844 22 6 0 2.259043 6.940576 7.350211 23 6 0 1.041817 5.497512 8.870141 24 6 0 1.310589 6.747813 9.347474 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276754 6.508450 11.620272 27 6 0 -0.068601 7.033692 12.852576 28 6 0 0.244918 8.362049 13.155124 29 6 0 0.905518 9.152218 12.211222 30 6 0 1.246173 8.617265 10.980696 31 6 0 -0.110379 8.910293 14.432073 32 1 0 4.511016 5.444718 0.515174 33 1 0 5.902970 8.892649 2.386248 34 1 0 0.828066 6.477943 4.636206 35 1 0 -0.575435 10.420243 4.506590 36 1 0 3.610391 8.438034 6.691620 37 1 0 0.516734 4.688294 9.354596 38 1 0 0.028978 5.475474 11.404465 39 1 0 -0.579868 6.420400 13.585489 40 1 0 1.148298 10.182099 12.446429 41 1 0 1.757833 9.222431 10.243077 42 1 0 5.251703 8.282813 4.804687 43 1 0 5.584093 6.553586 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589864 7.086889 4.046098 4.788925 4.064318 7 N 5.581872 6.126674 4.044487 2.738481 1.906445 8 N 5.633504 6.235526 2.971393 2.934369 2.477741 9 N 2.563391 5.677279 5.379110 4.199814 5.166356 10 N 9.356827 11.821643 12.321503 11.744673 12.724113 11 C 6.830274 6.646167 4.508560 3.997275 3.125303 12 C 6.898488 6.812647 2.994237 4.224442 3.717105 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817368 3.214983 17 C 4.710570 1.342356 3.981876 4.140294 4.435284 18 C 5.629581 2.405208 3.562448 5.053946 5.379198 19 C 5.814377 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875365 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217065 6.698502 4.942608 5.918345 25 C 3.991265 7.245475 7.752228 6.396092 7.374556 26 C 4.710633 8.116027 9.087007 7.369068 8.333688 27 C 6.084305 9.204590 10.130044 8.698923 9.670230 28 C 6.771846 9.514521 10.021813 9.166199 10.145847 29 C 6.299674 8.790227 8.834024 8.411508 9.381958 30 C 4.983756 7.644017 7.621975 7.028218 7.998079 31 C 8.202166 10.775397 11.278856 10.592571 11.572157 32 H 7.343925 6.962236 5.486168 4.580628 3.628358 33 H 7.404246 7.239266 2.698343 4.914016 4.560560 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247377 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114476 9.422854 7.231050 8.163045 39 H 6.782660 9.960942 11.144154 9.495262 10.453877 40 H 7.123322 9.272098 8.975377 9.023990 9.976790 41 H 4.913297 7.227370 6.696760 6.570996 7.513785 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617466 10.991852 16 C 5.603723 4.330736 4.245943 4.051070 11.169168 17 C 6.216198 5.305015 5.188444 4.849303 11.420425 18 C 6.505449 5.979314 5.563673 5.113697 11.275422 19 C 5.742622 5.452290 4.777917 5.061771 11.472116 20 C 4.829474 4.354600 3.568260 4.541838 11.492220 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575227 2.457228 5.387853 26 C 11.821386 10.040871 9.745067 3.741904 4.827104 27 C 13.057287 11.340514 10.975684 4.876791 3.506118 28 C 13.242119 11.693246 11.177446 5.071496 2.591436 29 C 12.212574 10.805531 10.180402 4.217098 3.508166 30 C 10.884720 9.434448 8.843253 2.833004 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889410 4.294804 4.493373 4.148696 11.268029 35 H 7.551654 7.062986 6.644055 5.529818 11.009370 36 H 6.067868 4.913155 4.058844 2.554947 9.686200 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857951 9.953866 9.800526 4.101631 5.628009 39 H 13.965011 12.177797 11.881988 5.842636 3.485584 40 H 12.535098 11.281365 10.550640 4.846353 3.489157 41 H 10.109799 8.807369 8.109441 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109479 43 H 4.152504 2.770317 2.082225 5.049821 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558146 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483725 17 C 5.908324 5.761676 4.991183 3.821418 2.455346 18 C 6.492112 5.910994 5.304213 4.363910 2.818570 19 C 5.941256 4.987333 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791495 4.901590 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288915 6.184712 5.986745 26 C 11.294781 10.882611 8.483279 7.339631 7.202436 27 C 12.588223 12.072722 9.678464 8.584247 8.376425 28 C 12.910125 12.179154 9.842125 8.843019 8.525798 29 C 11.985291 11.105003 8.839461 7.917174 7.532836 30 C 10.620930 9.802410 7.515896 6.549924 6.205108 31 C 14.307710 13.514889 11.197311 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560446 6.962908 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216928 11.001118 8.601431 7.405139 7.374361 39 H 13.435902 13.013455 10.601816 9.482847 9.313186 40 H 12.418663 11.381294 9.209841 8.389563 7.931413 41 H 9.949249 8.987084 6.786397 5.912698 5.499328 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386698 6.666197 6.162330 24 C 4.884364 5.635033 6.061662 6.220489 5.790630 25 C 6.137220 6.716037 6.954550 7.133716 6.849807 26 C 7.198895 7.755552 8.104114 8.401499 8.147738 27 C 8.404937 8.860964 9.076067 9.369890 9.205010 28 C 8.695296 9.062515 9.054519 9.247623 9.157037 29 C 7.845657 8.196697 8.046580 8.117283 8.028821 30 C 6.539363 6.989590 6.936496 6.983311 6.796675 31 C 10.057140 10.353659 10.262102 10.457769 10.434411 32 H 5.712754 6.406061 7.117413 6.712060 5.849989 33 H 5.494578 6.094564 5.990102 4.894992 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436071 7.254279 7.636088 7.173250 38 H 7.241281 7.862705 8.394046 8.766187 8.459480 39 H 9.260115 9.711688 9.997733 10.355041 10.196847 40 H 8.343250 8.613511 8.285558 8.266326 8.245368 41 H 5.996319 6.431459 6.234507 6.137902 5.939548 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102829 4.351223 4.743596 6.085923 35 H 4.877096 5.313053 6.774169 6.362231 7.073211 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402081 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061718 6.028471 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072756 12.192597 12.176362 11.025971 9.778862 34 H 7.005859 8.283816 8.744249 8.033593 6.708507 35 H 8.162893 9.021147 8.927837 7.947481 6.962976 36 H 6.255242 7.311945 7.287597 6.188086 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728024 9.736733 8.631452 7.368801 43 H 8.446349 9.647101 9.872861 8.940231 7.632280 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136864 5.622684 6.053740 0.000000 35 H 10.050444 8.158385 6.985638 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121001 37 H 6.633198 9.729433 9.759407 5.055985 7.586253 38 H 4.580810 11.775664 11.291993 6.888600 8.508627 39 H 2.671459 14.060661 13.174301 9.059539 9.920945 40 H 2.672927 13.270475 11.201645 8.650024 8.128284 41 H 4.597317 10.792740 8.889358 6.311394 6.307628 42 H 11.037763 5.196472 2.577770 4.780638 6.213937 43 H 11.225323 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249337 0.000000 39 H 8.315921 4.701401 2.453659 0.000000 40 H 6.497807 6.335629 4.948827 4.293529 0.000000 41 H 4.081679 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872152 10.704124 8.879271 43 H 3.184678 6.905693 8.509008 10.529478 9.356939 41 42 43 41 H 0.000000 42 H 6.531930 0.000000 43 H 6.980902 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429788815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2100 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3050 2910. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 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 -0.000000649 0.000000102 -0.000000179 2 9 0.000000243 0.000001165 -0.000000169 3 9 0.000000811 -0.000000224 0.000000253 4 8 -0.000000402 -0.000000106 -0.000000093 5 1 -0.000000436 -0.000000127 -0.000000097 6 7 0.000000290 -0.000000409 0.000000075 7 7 -0.000000185 -0.000000244 0.000000020 8 7 0.000000109 -0.000000561 0.000000099 9 7 -0.000000140 -0.000000074 -0.000000018 10 7 -0.000000047 0.000000078 -0.000000049 11 6 -0.000000131 -0.000000373 0.000000102 12 6 0.000000391 -0.000000582 0.000000363 13 6 0.000000055 -0.000000608 0.000000101 14 6 -0.000000065 -0.000000172 0.000000022 15 6 0.000000222 0.000000043 -0.000000006 16 6 0.000000148 0.000000507 -0.000000070 17 6 0.000000456 0.000000793 -0.000000047 18 6 0.000000773 0.000000726 0.000000087 19 6 0.000000887 0.000000439 0.000000158 20 6 0.000000628 0.000000015 0.000000179 21 6 0.000000064 -0.000000202 0.000000054 22 6 -0.000000198 -0.000000060 -0.000000049 23 6 -0.000000691 0.000000170 -0.000000217 24 6 -0.000000387 0.000000052 -0.000000090 25 6 -0.000000303 0.000000047 -0.000000080 26 6 -0.000000557 0.000000185 -0.000000236 27 6 -0.000000540 0.000000083 -0.000000215 28 6 -0.000000160 0.000000063 -0.000000084 29 6 0.000000163 -0.000000004 -0.000000023 30 6 0.000000057 -0.000000100 0.000000015 31 6 -0.000000079 0.000000092 0.000000088 32 1 -0.000000238 -0.000000154 -0.000000040 33 1 0.000000656 -0.000000701 0.000000311 34 1 -0.000000173 0.000000580 -0.000000164 35 1 0.000000943 0.000000951 0.000000055 36 1 0.000000256 -0.000000395 0.000000152 37 1 -0.000000959 0.000000277 -0.000000320 38 1 -0.000000859 0.000000265 -0.000000278 39 1 -0.000000742 0.000000264 -0.000000236 40 1 0.000000390 -0.000000128 0.000000151 41 1 0.000000265 -0.000000142 0.000000114 42 1 0.000000319 -0.000000718 0.000000240 43 1 -0.000000186 -0.000000811 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000377 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 0.000000039 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 90 91 153 DE= 2.27D-12 DEPred=-1.45D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00057 0.00270 0.00339 0.00579 0.00864 Eigenvalues --- 0.01282 0.01538 0.01621 0.01673 0.01830 Eigenvalues --- 0.01905 0.01974 0.02040 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02208 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02478 0.02555 0.02585 0.02631 0.02853 Eigenvalues --- 0.02955 0.03855 0.04409 0.05272 0.05718 Eigenvalues --- 0.05868 0.05935 0.06592 0.06712 0.07577 Eigenvalues --- 0.08189 0.08466 0.09288 0.10451 0.12295 Eigenvalues --- 0.13177 0.14437 0.15740 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16390 0.17867 0.19460 0.20576 0.21129 Eigenvalues --- 0.22030 0.22591 0.22712 0.23007 0.23952 Eigenvalues --- 0.24026 0.24200 0.24431 0.24519 0.24987 Eigenvalues --- 0.25108 0.25850 0.26335 0.27092 0.28369 Eigenvalues --- 0.29508 0.30472 0.30822 0.31963 0.32806 Eigenvalues --- 0.33212 0.34378 0.34753 0.34957 0.35143 Eigenvalues --- 0.35292 0.35373 0.35382 0.35451 0.35469 Eigenvalues --- 0.35483 0.35647 0.35702 0.35779 0.35889 Eigenvalues --- 0.36001 0.36241 0.37440 0.41071 0.42557 Eigenvalues --- 0.42736 0.43234 0.45611 0.46122 0.46894 Eigenvalues --- 0.46949 0.48199 0.49044 0.49167 0.49801 Eigenvalues --- 0.51382 0.51727 0.52386 0.53189 0.54271 Eigenvalues --- 0.54707 0.56680 0.57511 0.59548 0.61093 Eigenvalues --- 0.64884 0.69681 1.32598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.53151590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.73824216D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 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0.00000 0.00000 2.10002 A63 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 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0.00001 1.17156 D23 2.23417 0.00000 0.00000 0.00001 0.00001 2.23418 D24 0.08250 0.00000 0.00000 0.00001 0.00001 0.08251 D25 -1.98994 -0.00000 0.00000 0.00001 0.00001 -1.98993 D26 -0.00917 -0.00000 0.00000 -0.00000 -0.00000 -0.00917 D27 -3.12877 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D28 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D29 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D30 1.14014 0.00000 0.00000 0.00000 0.00000 1.14014 D31 -1.37352 0.00000 0.00000 0.00000 0.00000 -1.37351 D32 -2.68108 0.00000 0.00000 0.00000 0.00000 -2.68108 D33 -3.03255 -0.00000 0.00000 0.00000 0.00000 -3.03255 D34 0.73698 0.00000 0.00000 0.00000 0.00000 0.73699 D35 -0.57059 0.00000 0.00000 0.00000 0.00000 -0.57058 D36 -0.93417 0.00000 0.00000 0.00000 0.00000 -0.93417 D37 2.83536 0.00000 0.00000 0.00000 0.00000 2.83537 D38 1.52780 0.00000 0.00000 0.00000 0.00000 1.52780 D39 -0.04783 0.00000 0.00000 0.00000 0.00000 -0.04783 D40 -2.56729 0.00000 0.00000 0.00000 0.00000 -2.56729 D41 2.45172 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0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20001 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12201 0.00000 0.00000 0.00002 0.00002 -0.12199 D76 2.99480 0.00000 0.00000 0.00002 0.00002 2.99482 D77 1.21134 0.00000 0.00000 0.00002 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-0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.006566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674461 5.298311 7.287597 2 9 0 -1.138050 7.910612 3.752528 3 9 0 3.818713 9.714051 3.890313 4 8 0 3.131790 5.688411 4.876418 5 1 0 3.392914 5.428573 3.966915 6 7 0 5.361974 7.361415 0.982683 7 7 0 4.546609 5.968705 2.548545 8 7 0 5.012994 7.103277 3.124347 9 7 0 2.002987 7.549947 8.467928 10 7 0 -0.397021 9.351735 15.462494 11 6 0 4.776000 6.175436 1.265657 12 6 0 5.488608 7.918866 2.171531 13 6 0 4.923103 7.276410 4.564214 14 6 0 3.513676 7.003126 5.051566 15 6 0 2.371928 8.053202 4.904698 16 6 0 1.031621 7.535124 4.535086 17 6 0 0.075990 8.370255 4.094224 18 6 0 0.272305 9.802978 4.216076 19 6 0 1.549459 10.217255 4.189945 20 6 0 2.586996 9.407344 4.364612 21 6 0 3.010241 7.632024 6.282849 22 6 0 2.259072 6.940563 7.350219 23 6 0 1.041855 5.497497 8.870154 24 6 0 1.310612 6.747803 9.347479 25 6 0 0.937091 7.290383 10.666669 26 6 0 0.276743 6.508455 11.620264 27 6 0 -0.068630 7.033704 12.852560 28 6 0 0.244890 8.362062 13.155106 29 6 0 0.905508 9.152223 12.211211 30 6 0 1.246182 8.617262 10.980693 31 6 0 -0.110427 8.910314 14.432046 32 1 0 4.510962 5.444748 0.515148 33 1 0 5.902974 8.892647 2.386236 34 1 0 0.828075 6.477940 4.636231 35 1 0 -0.575423 10.420242 4.506640 36 1 0 3.610421 8.438021 6.691623 37 1 0 0.516780 4.688276 9.354613 38 1 0 0.028964 5.475479 11.404456 39 1 0 -0.579912 6.420418 13.585466 40 1 0 1.148289 10.182104 12.446417 41 1 0 1.757855 9.222423 10.243079 42 1 0 5.251716 8.282803 4.804675 43 1 0 5.584105 6.553573 5.049787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218338 0.000000 3 F 5.969766 5.276445 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170698 4.307260 0.981273 0.000000 6 N 7.589867 7.086887 4.046092 4.788928 4.064322 7 N 5.581871 6.126658 4.044476 2.738480 1.906445 8 N 5.633503 6.235523 2.971389 2.934370 2.477743 9 N 2.563391 5.677252 5.379104 4.199816 5.166356 10 N 9.356828 11.821559 12.321487 11.744678 12.724116 11 C 6.830275 6.646154 4.508549 3.997276 3.125305 12 C 6.898490 6.812652 2.994236 4.224445 3.717109 13 C 4.677966 6.148059 2.759694 2.414129 2.472397 14 C 3.359901 4.914223 2.964906 1.380213 1.915794 15 C 3.708650 3.696995 2.424991 2.484034 2.968253 16 C 3.604565 2.336849 3.596016 2.817369 3.214977 17 C 4.710582 1.342356 3.981876 4.140294 4.435278 18 C 5.629593 2.405208 3.562448 5.053946 5.379192 19 C 5.814386 3.568563 2.343610 4.846179 5.136102 20 C 5.124521 4.060889 1.355047 3.793311 4.079005 21 C 2.870547 4.867079 3.273024 2.402177 3.219501 22 C 1.744329 5.042303 4.700602 2.906753 3.875365 23 C 1.715912 6.063432 7.091479 4.511564 5.438197 24 C 2.544903 6.217037 6.698496 4.942610 5.918346 25 C 3.991265 7.245429 7.752219 6.396094 7.374558 26 C 4.710633 8.115969 9.086998 7.369072 8.333691 27 C 6.084305 9.204521 10.130032 8.698927 9.670233 28 C 6.771846 9.514452 10.021799 9.166203 10.145849 29 C 6.299674 8.790167 8.834011 8.411510 9.381959 30 C 4.983756 7.643970 7.621965 7.028219 7.998080 31 C 8.202167 10.775319 11.278841 10.592575 11.572159 32 H 7.343925 6.962216 5.486155 4.580629 3.628359 33 H 7.404249 7.239279 2.698351 4.914020 4.560565 34 H 3.022852 2.588267 4.469085 2.447070 2.850887 35 H 6.247390 2.680200 4.492994 6.022490 6.399669 36 H 3.736429 5.609315 3.085283 3.329325 4.065478 37 H 2.446410 6.671227 8.125253 5.281361 6.152030 38 H 4.437069 8.114419 9.422846 7.231055 8.163050 39 H 6.782661 9.960867 11.144142 9.495267 10.453881 40 H 7.123322 9.272040 8.975363 9.023992 9.976790 41 H 4.913297 7.227334 6.696750 6.570996 7.513784 42 H 5.279095 6.486498 2.222167 3.351134 3.507651 43 H 4.676408 6.979385 3.801264 2.606225 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149269 0.000000 10 N 15.709625 14.235676 13.658466 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839107 15.440182 12 C 1.319146 2.198325 1.341363 7.206267 14.606281 13 C 3.609320 2.432028 1.453021 4.882713 12.303789 14 C 4.483345 2.898636 2.443800 3.775278 11.366483 15 C 4.980075 3.824373 3.323739 3.617456 10.991829 16 C 5.603722 4.330723 4.245940 4.051051 11.169124 17 C 6.216194 5.304998 5.188440 4.849279 11.420359 18 C 6.505443 5.979297 5.563667 5.113674 11.275351 19 C 5.742615 5.452274 4.777911 5.061754 11.472065 20 C 4.829468 4.354586 3.568255 4.541827 11.492191 21 C 5.804794 4.367160 3.777132 2.407461 9.941465 22 C 7.095818 5.406793 5.046638 1.298538 8.870038 23 C 9.184216 7.243486 7.166783 2.301763 7.770744 24 C 9.314498 7.569953 7.249922 1.377109 6.862206 25 C 10.647263 8.982171 8.575232 2.457228 5.387853 26 C 11.821389 10.040875 9.745075 3.741904 4.827104 27 C 13.057290 11.340519 10.975694 4.876792 3.506118 28 C 13.242119 11.693250 11.177454 5.071496 2.591436 29 C 12.212572 10.805532 10.180408 4.217098 3.508166 30 C 10.884719 9.434448 8.843257 2.833003 4.829710 31 C 14.602452 13.098040 12.545074 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600495 16.210367 33 H 2.146465 3.227306 2.130426 7.348450 14.522025 34 H 5.889413 4.294794 4.493372 4.148677 11.267987 35 H 7.551647 7.062969 6.644050 5.529792 11.009282 36 H 6.067867 4.913152 4.058843 2.554952 9.686209 37 H 10.035476 8.012589 8.053843 3.344276 7.738804 38 H 11.857955 9.953872 9.800535 4.101632 5.628009 39 H 13.965014 12.177804 11.881999 5.842636 3.485584 40 H 12.535095 11.281364 10.550644 4.846352 3.489158 41 H 10.109795 8.807366 8.109442 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950832 12.109498 43 H 4.152503 2.770322 2.082225 5.049837 12.329965 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075738 3.610200 1.516141 0.000000 15 C 4.748494 4.147523 2.688463 1.558146 0.000000 16 C 5.153474 5.059485 3.900181 2.590438 1.483725 17 C 5.908310 5.761679 4.991182 3.821417 2.455346 18 C 6.492096 5.910995 5.304213 4.363909 2.818570 19 C 5.941241 4.987333 4.491116 3.864087 2.422902 20 C 4.984023 3.929952 3.168298 2.666628 1.473652 21 C 5.514687 4.809109 2.595999 1.471400 1.576113 22 C 6.628895 6.181084 3.869326 2.619495 2.689103 23 C 8.498931 8.396916 6.063806 4.791496 4.901588 24 C 8.812059 8.385779 6.017404 4.834620 4.750659 25 C 10.215643 9.658089 7.288927 6.184714 5.986732 26 C 11.294782 10.882617 8.483293 7.339634 7.202420 27 C 12.588224 12.072729 9.678481 8.584250 8.376407 28 C 12.910124 12.179160 9.842142 8.843022 8.525779 29 C 11.985288 11.105006 8.839475 7.917176 7.532819 30 C 10.620926 9.802412 7.515906 6.549925 6.205093 31 C 14.307709 13.514895 11.197329 10.235472 9.882665 32 H 1.080469 3.133793 4.463158 4.899204 5.536032 33 H 3.147857 1.079836 2.883739 4.047594 4.417647 34 H 5.199846 5.465491 4.172769 2.767811 2.221938 35 H 7.560429 6.962908 6.334097 5.356712 3.801080 36 H 5.993244 4.922230 2.756509 2.181300 2.207951 37 H 9.261955 9.314100 7.004431 5.732026 5.879289 38 H 11.216932 11.001126 8.601446 7.405143 7.374346 39 H 13.435904 13.013463 10.601835 9.482851 9.313167 40 H 12.418658 11.381296 9.209854 8.389564 7.931395 41 H 9.949244 8.987084 6.786404 5.912698 5.499316 42 H 4.146318 2.668711 1.085649 2.172398 2.890658 43 H 3.887887 3.187084 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734286 4.059666 3.632843 2.647741 22 C 3.128117 4.172694 4.686526 4.607342 3.886695 23 C 4.790078 5.656426 6.386692 6.666194 6.162328 24 C 4.884346 5.635010 6.061640 6.220474 5.790620 25 C 6.137193 6.716000 6.954512 7.133690 6.849791 26 C 7.198863 7.755506 8.104067 8.401466 8.147718 27 C 8.404900 8.860910 9.076011 9.369850 9.204986 28 C 8.695258 9.062460 9.054460 9.247580 9.157012 29 C 7.845623 8.196649 8.046528 8.117245 8.028799 30 C 6.539336 6.989551 6.936455 6.983281 6.796657 31 C 10.057098 10.353597 10.262036 10.457721 10.434383 32 H 5.712739 6.406040 7.117390 6.712039 5.849973 33 H 5.494588 6.094576 5.990112 4.895002 3.895457 34 H 1.081341 2.107192 3.397247 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374295 3.697517 2.720655 37 H 5.621160 6.436067 7.254275 7.636087 7.173250 38 H 7.241250 7.862661 8.394003 8.766157 8.459462 39 H 9.260075 9.711630 9.997673 10.354999 10.196823 40 H 8.343217 8.613463 8.285505 8.266286 8.245344 41 H 5.996297 6.431429 6.234475 6.137878 5.939533 42 H 4.294287 5.224991 5.239458 4.222169 2.925574 43 H 4.685453 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348442 7.350283 9.046746 9.484211 10.919354 33 H 5.014047 6.459859 8.786280 8.610984 9.787380 34 H 2.967341 3.102822 4.351216 4.743578 6.085896 35 H 4.877096 5.313048 6.774162 6.362206 7.073166 36 H 1.084869 2.121856 4.471041 3.898657 4.925927 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729308 2.737258 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481434 6.206899 7.346010 43 H 3.050947 4.061723 6.028477 6.063879 7.327141 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454129 3.719960 32 H 11.932463 13.255533 13.655717 12.788375 11.412768 33 H 11.072764 12.192606 12.176370 11.025977 9.778867 34 H 7.005827 8.283780 8.744212 8.033561 6.708481 35 H 8.162837 9.021079 8.927765 7.947418 6.962927 36 H 6.255248 7.311953 7.287605 6.188092 4.900804 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622698 9.728040 9.736749 8.631465 7.368811 43 H 8.446378 9.647134 9.872895 8.940260 7.632303 31 32 33 34 35 31 C 0.000000 32 H 15.068093 0.000000 33 H 13.463388 4.162533 0.000000 34 H 10.136825 5.622674 6.053750 0.000000 35 H 10.050363 8.158361 6.985648 4.186686 0.000000 36 H 8.601274 6.922391 4.898861 3.975928 5.121000 37 H 6.633198 9.729433 9.759410 5.055979 7.586250 38 H 4.580810 11.775665 11.292002 6.888569 8.508574 39 H 2.671459 14.060659 13.174311 9.059500 9.920872 40 H 2.672927 13.270466 11.201650 8.649992 8.128220 41 H 4.597318 10.792732 8.889361 6.311372 6.307590 42 H 11.037781 5.196471 2.577769 4.780639 6.213938 43 H 11.225360 4.789998 3.559136 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249336 0.000000 39 H 8.315930 4.701401 2.453659 0.000000 40 H 6.497813 6.335630 4.948827 4.293530 0.000000 41 H 4.081682 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872165 10.704142 8.879283 43 H 3.184682 6.905697 8.509037 10.529514 9.356967 41 42 43 41 H 0.000000 42 H 6.531936 0.000000 43 H 6.980919 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183549 0.0636784 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2440380996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000044 -0.000025 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3325 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1770 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000684 0.000000138 -0.000000285 2 9 0.000000402 0.000001208 -0.000000181 3 9 0.000000834 -0.000000245 0.000000245 4 8 -0.000000512 -0.000000159 -0.000000019 5 1 -0.000000369 -0.000000120 -0.000000140 6 7 0.000000202 -0.000000631 0.000000588 7 7 -0.000000293 -0.000000718 -0.000000093 8 7 0.000000212 -0.000000262 0.000000490 9 7 -0.000000007 -0.000000123 -0.000000047 10 7 0.000000100 -0.000000000 -0.000000021 11 6 0.000000187 -0.000000053 -0.000000250 12 6 0.000000312 -0.000000486 -0.000000428 13 6 -0.000000043 -0.000000557 0.000000216 14 6 -0.000000106 -0.000000317 0.000000087 15 6 0.000000348 0.000000174 0.000000147 16 6 0.000000029 0.000000504 -0.000000079 17 6 0.000000211 0.000000755 -0.000000097 18 6 0.000000865 0.000000850 -0.000000008 19 6 0.000000890 0.000000159 0.000000213 20 6 0.000000589 0.000000244 0.000000148 21 6 0.000000045 -0.000000170 0.000000130 22 6 -0.000000270 -0.000000012 -0.000000008 23 6 -0.000000744 0.000000129 -0.000000262 24 6 -0.000000354 0.000000110 -0.000000174 25 6 -0.000000336 0.000000065 -0.000000127 26 6 -0.000000625 0.000000173 -0.000000082 27 6 -0.000000414 0.000000341 -0.000000090 28 6 -0.000000100 0.000000060 -0.000000044 29 6 0.000000025 -0.000000173 0.000000166 30 6 -0.000000012 0.000000064 0.000000082 31 6 -0.000000119 0.000000019 -0.000000227 32 1 -0.000000176 -0.000000193 0.000000059 33 1 0.000000606 -0.000000719 0.000000383 34 1 -0.000000174 0.000000464 -0.000000172 35 1 0.000000925 0.000000946 0.000000036 36 1 0.000000251 -0.000000386 0.000000147 37 1 -0.000000976 0.000000255 -0.000000299 38 1 -0.000000859 0.000000219 -0.000000302 39 1 -0.000000674 0.000000254 -0.000000274 40 1 0.000000401 -0.000000172 0.000000120 41 1 0.000000233 -0.000000136 0.000000070 42 1 0.000000344 -0.000000640 0.000000243 43 1 -0.000000167 -0.000000861 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000391 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 0.000000119 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 90 91 154 DE= -2.73D-12 DEPred=-1.01D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00050 0.00271 0.00359 0.00568 0.00871 Eigenvalues --- 0.01281 0.01536 0.01621 0.01671 0.01829 Eigenvalues --- 0.01905 0.01952 0.02038 0.02080 0.02110 Eigenvalues --- 0.02124 0.02170 0.02183 0.02198 0.02213 Eigenvalues --- 0.02225 0.02234 0.02273 0.02301 0.02406 Eigenvalues --- 0.02474 0.02552 0.02588 0.02632 0.02811 Eigenvalues --- 0.02931 0.03855 0.04406 0.05278 0.05714 Eigenvalues --- 0.05872 0.05928 0.06588 0.06709 0.07577 Eigenvalues --- 0.08190 0.08466 0.09289 0.10450 0.12294 Eigenvalues --- 0.13177 0.14434 0.15732 0.15800 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16062 0.16064 Eigenvalues --- 0.16384 0.17878 0.19457 0.20594 0.21126 Eigenvalues --- 0.22029 0.22589 0.22709 0.23003 0.23955 Eigenvalues --- 0.24030 0.24205 0.24442 0.24518 0.24987 Eigenvalues --- 0.25108 0.25849 0.26314 0.27092 0.28369 Eigenvalues --- 0.29513 0.30478 0.30816 0.31970 0.32812 Eigenvalues --- 0.33208 0.34378 0.34766 0.34960 0.35144 Eigenvalues --- 0.35289 0.35373 0.35386 0.35452 0.35469 Eigenvalues --- 0.35484 0.35647 0.35701 0.35777 0.35889 Eigenvalues --- 0.36000 0.36241 0.37483 0.41069 0.42549 Eigenvalues --- 0.42736 0.43189 0.45599 0.46120 0.46902 Eigenvalues --- 0.46982 0.48192 0.49042 0.49143 0.49797 Eigenvalues --- 0.51383 0.51740 0.52392 0.53282 0.54320 Eigenvalues --- 0.54704 0.56727 0.57512 0.59544 0.61047 Eigenvalues --- 0.64884 0.69687 1.32590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.93326317D-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: 0.13126 0.86874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 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-0.00000 -0.00095 D109 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 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=-2.580438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674443 5.298318 7.287590 2 9 0 -1.138049 7.910622 3.752513 3 9 0 3.818716 9.714051 3.890313 4 8 0 3.131783 5.688413 4.876417 5 1 0 3.392913 5.428573 3.966917 6 7 0 5.361982 7.361408 0.982689 7 7 0 4.546617 5.968699 2.548551 8 7 0 5.012997 7.103273 3.124353 9 7 0 2.002981 7.549949 8.467927 10 7 0 -0.397003 9.351725 15.462504 11 6 0 4.776011 6.175428 1.265663 12 6 0 5.488612 7.918862 2.171536 13 6 0 4.923101 7.276409 4.564218 14 6 0 3.513671 7.003127 5.051566 15 6 0 2.371925 8.053205 4.904695 16 6 0 1.031619 7.535129 4.535078 17 6 0 0.075990 8.370262 4.094213 18 6 0 0.272308 9.802985 4.216064 19 6 0 1.549462 10.217260 4.189939 20 6 0 2.586998 9.407347 4.364608 21 6 0 3.010234 7.632027 6.282848 22 6 0 2.259062 6.940566 7.350216 23 6 0 1.041840 5.497502 8.870149 24 6 0 1.310604 6.747806 9.347477 25 6 0 0.937089 7.290383 10.666670 26 6 0 0.276762 6.508447 11.620273 27 6 0 -0.068606 7.033695 12.852571 28 6 0 0.244897 8.362057 13.155111 29 6 0 0.905495 9.152226 12.211208 30 6 0 1.246164 8.617268 10.980688 31 6 0 -0.110414 8.910307 14.432053 32 1 0 4.510976 5.444737 0.515155 33 1 0 5.902974 8.892644 2.386241 34 1 0 0.828070 6.477946 4.636223 35 1 0 -0.575421 10.420250 4.506625 36 1 0 3.610414 8.438022 6.691623 37 1 0 0.516760 4.688283 9.354605 38 1 0 0.028997 5.475467 11.404471 39 1 0 -0.579871 6.420403 13.585485 40 1 0 1.148264 10.182111 12.446409 41 1 0 1.757821 9.222434 10.243068 42 1 0 5.251714 8.282801 4.804680 43 1 0 5.584100 6.553571 5.049796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218335 0.000000 3 F 5.969765 5.276445 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170701 4.307261 0.981273 0.000000 6 N 7.589866 7.086887 4.046094 4.788926 4.064320 7 N 5.581871 6.126664 4.044481 2.738481 1.906445 8 N 5.633503 6.235524 2.971391 2.934369 2.477742 9 N 2.563391 5.677261 5.379106 4.199816 5.166356 10 N 9.356827 11.821583 12.321492 11.744676 12.724115 11 C 6.830275 6.646159 4.508554 3.997276 3.125304 12 C 6.898489 6.812649 2.994236 4.224444 3.717107 13 C 4.677967 6.148059 2.759694 2.414129 2.472396 14 C 3.359901 4.914223 2.964906 1.380213 1.915794 15 C 3.708649 3.696995 2.424991 2.484034 2.968254 16 C 3.604563 2.336849 3.596016 2.817368 3.214980 17 C 4.710579 1.342356 3.981876 4.140293 4.435280 18 C 5.629590 2.405208 3.562448 5.053946 5.379194 19 C 5.814384 3.568563 2.343610 4.846178 5.136104 20 C 5.124519 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867079 3.273024 2.402177 3.219501 22 C 1.744329 5.042305 4.700603 2.906753 3.875365 23 C 1.715912 6.063437 7.091480 4.511563 5.438197 24 C 2.544903 6.217047 6.698498 4.942609 5.918346 25 C 3.991265 7.245444 7.752222 6.396094 7.374557 26 C 4.710633 8.115998 9.087002 7.369070 8.333690 27 C 6.084305 9.204552 10.130037 8.698925 9.670232 28 C 6.771846 9.514473 10.021803 9.166202 10.145849 29 C 6.299674 8.790175 8.834013 8.411510 9.381960 30 C 4.983756 7.643974 7.621966 7.028219 7.998080 31 C 8.202167 10.775342 11.278845 10.592574 11.572159 32 H 7.343925 6.962224 5.486160 4.580628 3.628358 33 H 7.404247 7.239273 2.698346 4.914018 4.560562 34 H 3.022850 2.588267 4.469085 2.447070 2.850889 35 H 6.247387 2.680200 4.492994 6.022490 6.399671 36 H 3.736429 5.609315 3.085283 3.329325 4.065478 37 H 2.446410 6.671229 8.125253 5.281361 6.152030 38 H 4.437069 8.114458 9.422851 7.231052 8.163047 39 H 6.782660 9.960906 11.144148 9.495264 10.453879 40 H 7.123322 9.272040 8.975364 9.023993 9.976791 41 H 4.913297 7.227324 6.696750 6.570998 7.513785 42 H 5.279096 6.486497 2.222167 3.351135 3.507650 43 H 4.676409 6.979385 3.801264 2.606226 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149268 0.000000 10 N 15.709625 14.235675 13.658463 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206265 14.606279 13 C 3.609320 2.432028 1.453021 4.882711 12.303783 14 C 4.483344 2.898638 2.443800 3.775278 11.366482 15 C 4.980075 3.824378 3.323740 3.617459 10.991836 16 C 5.603721 4.330728 4.245941 4.051057 11.169137 17 C 6.216194 5.305005 5.188441 4.849287 11.420378 18 C 6.505444 5.979304 5.563669 5.113682 11.275372 19 C 5.742617 5.452280 4.777914 5.061760 11.472080 20 C 4.829470 4.354592 3.568257 4.541831 11.492199 21 C 5.804794 4.367162 3.777133 2.407461 9.941465 22 C 7.095817 5.406794 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166782 2.301763 7.770743 24 C 9.314497 7.569953 7.249921 1.377109 6.862206 25 C 10.647262 8.982171 8.575231 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827104 27 C 13.057288 11.340517 10.975689 4.876791 3.506118 28 C 13.242119 11.693249 11.177452 5.071496 2.591436 29 C 12.212573 10.805533 10.180408 4.217098 3.508166 30 C 10.884719 9.434450 8.843258 2.833004 4.829710 31 C 14.602452 13.098039 12.545071 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600496 16.210369 33 H 2.146465 3.227306 2.130426 7.348447 14.522022 34 H 5.889411 4.294799 4.493373 4.148682 11.267998 35 H 7.551648 7.062976 6.644052 5.529801 11.009308 36 H 6.067867 4.913154 4.058843 2.554950 9.686207 37 H 10.035475 8.012590 8.053842 3.344276 7.738804 38 H 11.857952 9.953868 9.800529 4.101631 5.628009 39 H 13.965012 12.177801 11.881993 5.842636 3.485584 40 H 12.535097 11.281367 10.550646 4.846353 3.489157 41 H 10.109797 8.807370 8.109446 2.451211 5.648230 42 H 3.933031 3.307922 2.066826 4.950830 12.109493 43 H 4.152504 2.770320 2.082225 5.049832 12.329954 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610199 1.516141 0.000000 15 C 4.748497 4.147522 2.688463 1.558146 0.000000 16 C 5.153478 5.059483 3.900182 2.590438 1.483725 17 C 5.908315 5.761677 4.991182 3.821417 2.455346 18 C 6.492102 5.910994 5.304213 4.363909 2.818570 19 C 5.941246 4.987332 4.491116 3.864087 2.422902 20 C 4.984028 3.929951 3.168299 2.666628 1.473652 21 C 5.514689 4.809108 2.595999 1.471400 1.576113 22 C 6.628896 6.181083 3.869325 2.619494 2.689104 23 C 8.498931 8.396915 6.063805 4.791496 4.901589 24 C 8.812059 8.385777 6.017402 4.834620 4.750662 25 C 10.215643 9.658087 7.288923 6.184713 5.986736 26 C 11.294781 10.882614 8.483286 7.339632 7.202428 27 C 12.588223 12.072725 9.678473 8.584248 8.376415 28 C 12.910124 12.179158 9.842137 8.843021 8.525785 29 C 11.985290 11.105006 8.839473 7.917176 7.532821 30 C 10.620928 9.802413 7.515906 6.549926 6.205094 31 C 14.307709 13.514893 11.197324 10.235471 9.882671 32 H 1.080469 3.133793 4.463158 4.899206 5.536036 33 H 3.147857 1.079836 2.883739 4.047592 4.417643 34 H 5.199849 5.465489 4.172769 2.767811 2.221938 35 H 7.560435 6.962907 6.334098 5.356712 3.801080 36 H 5.993245 4.922229 2.756509 2.181300 2.207951 37 H 9.261955 9.314099 7.004430 5.732026 5.879289 38 H 11.216929 11.001121 8.601436 7.405140 7.374356 39 H 13.435903 13.013458 10.601825 9.482849 9.313177 40 H 12.418661 11.381297 9.209855 8.389565 7.931396 41 H 9.949246 8.987086 6.786408 5.912700 5.499313 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734287 4.059667 3.632843 2.647741 22 C 3.128118 4.172696 4.686528 4.607343 3.886695 23 C 4.790080 5.656429 6.386695 6.666196 6.162329 24 C 4.884352 5.635018 6.061648 6.220480 5.790624 25 C 6.137202 6.716012 6.954525 7.133699 6.849796 26 C 7.198879 7.755530 8.104092 8.401483 8.147728 27 C 8.404916 8.860935 9.076037 9.369868 9.204997 28 C 8.695269 9.062476 9.054478 9.247593 9.157019 29 C 7.845628 8.196655 8.046536 8.117250 8.028802 30 C 6.539338 6.989554 6.936458 6.983283 6.796659 31 C 10.057110 10.353615 10.262055 10.457735 10.434392 32 H 5.712744 6.406048 7.117399 6.712046 5.849979 33 H 5.494583 6.094570 5.990106 4.894997 3.895453 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374296 3.697517 2.720655 37 H 5.621161 6.436069 7.254277 7.636088 7.173250 38 H 7.241271 7.862692 8.394034 8.766179 8.459474 39 H 9.260096 9.711661 9.997705 10.355022 10.196835 40 H 8.343217 8.613463 8.285506 8.266287 8.245345 41 H 5.996291 6.431420 6.234465 6.137871 5.939529 42 H 4.294287 5.224991 5.239458 4.222168 2.925573 43 H 4.685453 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348444 7.350284 9.046746 9.484212 10.919355 33 H 5.014045 6.459857 8.786278 8.610982 9.787377 34 H 2.967341 3.102824 4.351219 4.743584 6.085904 35 H 4.877097 5.313050 6.774166 6.362215 7.073182 36 H 1.084869 2.121855 4.471041 3.898656 4.925925 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206897 7.346006 43 H 3.050946 4.061721 6.028475 6.063874 7.327133 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932463 13.255534 13.655719 12.788378 11.412770 33 H 11.072759 12.192601 12.176367 11.025976 9.778866 34 H 7.005842 8.283795 8.744223 8.033565 6.708483 35 H 8.162867 9.021110 8.927787 7.947427 6.962931 36 H 6.255245 7.311949 7.287603 6.188093 4.900805 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728033 9.736745 8.631464 7.368811 43 H 8.446363 9.647119 9.872884 8.940256 7.632301 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463385 4.162533 0.000000 34 H 10.136836 5.622678 6.053745 0.000000 35 H 10.050387 8.158370 6.985643 4.186686 0.000000 36 H 8.601272 6.922392 4.898859 3.975928 5.121001 37 H 6.633198 9.729433 9.759408 5.055981 7.586252 38 H 4.580810 11.775664 11.291996 6.888590 8.508612 39 H 2.671459 14.060660 13.174305 9.059520 9.920912 40 H 2.672927 13.270469 11.201650 8.649993 8.128220 41 H 4.597317 10.792735 8.889363 6.311368 6.307579 42 H 11.037776 5.196472 2.577769 4.780639 6.213938 43 H 11.225349 4.789996 3.559138 4.774576 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249338 0.000000 39 H 8.315925 4.701402 2.453660 0.000000 40 H 6.497815 6.335629 4.948827 4.293529 0.000000 41 H 4.081686 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872155 10.704132 8.879285 43 H 3.184680 6.905695 8.509017 10.529495 9.356967 41 42 43 41 H 0.000000 42 H 6.531941 0.000000 43 H 6.980925 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183544 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2436963707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2673 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1982. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3416 2670. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000644 0.000000113 -0.000000207 2 9 0.000000377 0.000001203 -0.000000158 3 9 0.000000832 -0.000000251 0.000000246 4 8 -0.000000452 -0.000000131 -0.000000066 5 1 -0.000000416 -0.000000155 -0.000000130 6 7 0.000000290 -0.000000453 0.000000221 7 7 -0.000000173 -0.000000277 0.000000013 8 7 0.000000156 -0.000000466 0.000000205 9 7 -0.000000094 -0.000000076 -0.000000033 10 7 0.000000007 0.000000059 0.000000003 11 6 -0.000000067 -0.000000367 -0.000000008 12 6 0.000000323 -0.000000567 0.000000210 13 6 0.000000045 -0.000000596 0.000000051 14 6 -0.000000071 -0.000000220 0.000000096 15 6 0.000000325 0.000000121 0.000000042 16 6 0.000000071 0.000000511 -0.000000090 17 6 0.000000261 0.000000812 -0.000000077 18 6 0.000000816 0.000000753 0.000000054 19 6 0.000000889 0.000000295 0.000000188 20 6 0.000000587 0.000000141 0.000000164 21 6 0.000000063 -0.000000195 0.000000104 22 6 -0.000000243 -0.000000039 -0.000000038 23 6 -0.000000702 0.000000155 -0.000000231 24 6 -0.000000396 0.000000050 -0.000000142 25 6 -0.000000329 0.000000048 -0.000000100 26 6 -0.000000594 0.000000186 -0.000000157 27 6 -0.000000493 0.000000225 -0.000000171 28 6 -0.000000146 0.000000070 -0.000000030 29 6 0.000000101 -0.000000105 0.000000082 30 6 0.000000036 -0.000000017 0.000000045 31 6 -0.000000073 0.000000021 -0.000000143 32 1 -0.000000217 -0.000000190 -0.000000043 33 1 0.000000641 -0.000000707 0.000000323 34 1 -0.000000175 0.000000496 -0.000000167 35 1 0.000000947 0.000000938 0.000000045 36 1 0.000000250 -0.000000390 0.000000148 37 1 -0.000000954 0.000000277 -0.000000311 38 1 -0.000000871 0.000000252 -0.000000299 39 1 -0.000000729 0.000000268 -0.000000270 40 1 0.000000417 -0.000000151 0.000000142 41 1 0.000000277 -0.000000148 0.000000104 42 1 0.000000329 -0.000000685 0.000000250 43 1 -0.000000200 -0.000000811 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000028 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 90 91 155 DE= 8.64D-12 DEPred=-2.58D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00059 0.00267 0.00346 0.00575 0.00865 Eigenvalues --- 0.01282 0.01537 0.01623 0.01672 0.01830 Eigenvalues --- 0.01905 0.01970 0.02041 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02406 Eigenvalues --- 0.02475 0.02554 0.02586 0.02633 0.02844 Eigenvalues --- 0.02946 0.03854 0.04410 0.05273 0.05715 Eigenvalues --- 0.05868 0.05932 0.06588 0.06712 0.07579 Eigenvalues --- 0.08189 0.08468 0.09288 0.10451 0.12297 Eigenvalues --- 0.13178 0.14445 0.15750 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16394 0.17874 0.19460 0.20639 0.21128 Eigenvalues --- 0.22032 0.22590 0.22705 0.23009 0.23954 Eigenvalues --- 0.24040 0.24201 0.24443 0.24521 0.24988 Eigenvalues --- 0.25108 0.25850 0.26343 0.27092 0.28370 Eigenvalues --- 0.29505 0.30511 0.30817 0.31980 0.32819 Eigenvalues --- 0.33217 0.34378 0.34764 0.34961 0.35148 Eigenvalues --- 0.35299 0.35373 0.35391 0.35452 0.35471 Eigenvalues --- 0.35486 0.35649 0.35706 0.35777 0.35890 Eigenvalues --- 0.36001 0.36242 0.37474 0.41081 0.42554 Eigenvalues --- 0.42736 0.43334 0.45586 0.46123 0.46906 Eigenvalues --- 0.46975 0.48194 0.49043 0.49153 0.49820 Eigenvalues --- 0.51387 0.51732 0.52387 0.53241 0.54365 Eigenvalues --- 0.54715 0.56706 0.57517 0.59553 0.61156 Eigenvalues --- 0.64886 0.69716 1.32632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.45169140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67963 0.32037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.106679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674401 5.298338 7.287575 2 9 0 -1.138053 7.910602 3.752459 3 9 0 3.818699 9.714057 3.890300 4 8 0 3.131779 5.688422 4.876423 5 1 0 3.392927 5.428575 3.966930 6 7 0 5.362013 7.361393 0.982710 7 7 0 4.546652 5.968688 2.548577 8 7 0 5.013008 7.103277 3.124372 9 7 0 2.002959 7.549961 8.467923 10 7 0 -0.396924 9.351693 15.462545 11 6 0 4.776058 6.175407 1.265690 12 6 0 5.488620 7.918863 2.171551 13 6 0 4.923092 7.276426 4.564234 14 6 0 3.513658 7.003139 5.051567 15 6 0 2.371908 8.053210 4.904679 16 6 0 1.031608 7.535125 4.535050 17 6 0 0.075979 8.370251 4.094171 18 6 0 0.272288 9.802975 4.216019 19 6 0 1.549441 10.217256 4.189904 20 6 0 2.586979 9.407350 4.364587 21 6 0 3.010204 7.632043 6.282841 22 6 0 2.259031 6.940583 7.350208 23 6 0 1.041805 5.497519 8.870137 24 6 0 1.310580 6.747818 9.347472 25 6 0 0.937081 7.290387 10.666672 26 6 0 0.276743 6.508454 11.620269 27 6 0 -0.068603 7.033692 12.852577 28 6 0 0.244931 8.362044 13.155132 29 6 0 0.905538 9.152211 12.211234 30 6 0 1.246185 8.617262 10.980704 31 6 0 -0.110356 8.910284 14.432085 32 1 0 4.511044 5.444703 0.515187 33 1 0 5.902964 8.892653 2.386250 34 1 0 0.828065 6.477940 4.636194 35 1 0 -0.575447 10.420237 4.506569 36 1 0 3.610376 8.438044 6.691617 37 1 0 0.516723 4.688300 9.354592 38 1 0 0.028954 5.475482 11.404455 39 1 0 -0.579876 6.420402 13.585486 40 1 0 1.148331 10.182088 12.446447 41 1 0 1.757851 9.222426 10.243088 42 1 0 5.251695 8.282823 4.804691 43 1 0 5.584090 6.553598 5.049827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741254 5.170710 4.307263 0.981273 0.000000 6 N 7.589862 7.086890 4.046101 4.788923 4.064315 7 N 5.581872 6.126682 4.044493 2.738482 1.906444 8 N 5.633503 6.235529 2.971396 2.934369 2.477740 9 N 2.563391 5.677290 5.379113 4.199813 5.166356 10 N 9.356827 11.821681 12.321512 11.744671 12.724111 11 C 6.830273 6.646174 4.508565 3.997274 3.125301 12 C 6.898487 6.812645 2.994237 4.224441 3.717102 13 C 4.677971 6.148060 2.759695 2.414129 2.472394 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696996 2.424992 2.484034 2.968259 16 C 3.604551 2.336849 3.596015 2.817369 3.214987 17 C 4.710565 1.342356 3.981875 4.140294 4.435289 18 C 5.629577 2.405208 3.562448 5.053947 5.379202 19 C 5.814373 3.568562 2.343610 4.846178 5.136110 20 C 5.124513 4.060889 1.355048 3.793311 4.079011 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042312 4.700605 2.906752 3.875366 23 C 1.715912 6.063447 7.091482 4.511562 5.438196 24 C 2.544903 6.217076 6.698505 4.942607 5.918345 25 C 3.991265 7.245494 7.752233 6.396090 7.374555 26 C 4.710633 8.116040 9.087011 7.369067 8.333687 27 C 6.084304 9.204610 10.130049 8.698921 9.670228 28 C 6.771846 9.514553 10.021820 9.166197 10.145846 29 C 6.299675 8.790264 8.834032 8.411506 9.381957 30 C 4.983756 7.644050 7.621983 7.028216 7.998079 31 C 8.202166 10.775433 11.278864 10.592569 11.572155 32 H 7.343923 6.962247 5.486175 4.580627 3.628357 33 H 7.404245 7.239260 2.698339 4.914014 4.560557 34 H 3.022840 2.588267 4.469083 2.447069 2.850895 35 H 6.247372 2.680201 4.492994 6.022490 6.399679 36 H 3.736431 5.609316 3.085286 3.329325 4.065478 37 H 2.446411 6.671238 8.125255 5.281360 6.152029 38 H 4.437068 8.114479 9.422856 7.231049 8.163045 39 H 6.782660 9.960958 11.144159 9.495260 10.453876 40 H 7.123322 9.272143 8.975387 9.023988 9.976789 41 H 4.913297 7.227407 6.696769 6.570994 7.513784 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709625 14.235668 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882702 12.303759 14 C 4.483343 2.898642 2.443801 3.775276 11.366478 15 C 4.980079 3.824390 3.323744 3.617470 10.991862 16 C 5.603723 4.330743 4.245945 4.051078 11.169189 17 C 6.216200 5.305024 5.188447 4.849312 11.420456 18 C 6.505453 5.979324 5.563677 5.113706 11.275454 19 C 5.742627 5.452298 4.777921 5.061777 11.472139 20 C 4.829477 4.354607 3.568263 4.541843 11.492234 21 C 5.804795 4.367167 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184212 7.243485 7.166780 2.301763 7.770743 24 C 9.314496 7.569952 7.249917 1.377109 6.862206 25 C 10.647262 8.982168 8.575225 2.457228 5.387853 26 C 11.821385 10.040870 9.745065 3.741904 4.827103 27 C 13.057287 11.340513 10.975682 4.876791 3.506117 28 C 13.242119 11.693244 11.177442 5.071496 2.591436 29 C 12.212574 10.805529 10.180398 4.217098 3.508166 30 C 10.884721 9.434447 8.843250 2.833003 4.829710 31 C 14.602452 13.098033 12.545059 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889408 4.294808 4.493373 4.148704 11.268049 35 H 7.551658 7.062996 6.644059 5.529827 11.009409 36 H 6.067869 4.913157 4.058845 2.554945 9.686196 37 H 10.035471 8.012588 8.053840 3.344276 7.738804 38 H 11.857949 9.953865 9.800525 4.101631 5.628009 39 H 13.965010 12.177796 11.881986 5.842636 3.485584 40 H 12.535099 11.281363 10.550635 4.846353 3.489157 41 H 10.109800 8.807368 8.109437 2.451210 5.648230 42 H 3.933032 3.307923 2.066827 4.950823 12.109470 43 H 4.152504 2.770315 2.082224 5.049814 12.329906 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748507 4.147521 2.688463 1.558145 0.000000 16 C 5.153490 5.059480 3.900182 2.590438 1.483726 17 C 5.908332 5.761675 4.991183 3.821418 2.455347 18 C 6.492122 5.910994 5.304214 4.363910 2.818571 19 C 5.941265 4.987334 4.491116 3.864086 2.422901 20 C 4.984043 3.929952 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181081 3.869323 2.619494 2.689106 23 C 8.498929 8.396912 6.063802 4.791495 4.901591 24 C 8.812059 8.385774 6.017394 4.834618 4.750671 25 C 10.215644 9.658083 7.288910 6.184711 5.986751 26 C 11.294781 10.882609 8.483275 7.339630 7.202440 27 C 12.588223 12.072720 9.678458 8.584246 8.376431 28 C 12.910125 12.179152 9.842117 8.843017 8.525807 29 C 11.985292 11.105000 8.839452 7.917173 7.532848 30 C 10.620931 9.802408 7.515888 6.549923 6.205118 31 C 14.307710 13.514886 11.197302 10.235467 9.882696 32 H 1.080469 3.133793 4.463158 4.899209 5.536050 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199854 5.465483 4.172769 2.767811 2.221938 35 H 7.560455 6.962908 6.334098 5.356712 3.801080 36 H 5.993249 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004428 5.732026 5.879291 38 H 11.216927 11.001117 8.601430 7.405139 7.374361 39 H 13.435901 13.013453 10.601812 9.482846 9.313190 40 H 12.418665 11.381291 9.209830 8.389561 7.931427 41 H 9.949251 8.987081 6.786387 5.912697 5.499341 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187089 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734287 4.059666 3.632842 2.647740 22 C 3.128124 4.172701 4.686532 4.607344 3.886697 23 C 4.790086 5.656435 6.386700 6.666198 6.162331 24 C 4.884371 5.635042 6.061670 6.220495 5.790634 25 C 6.137232 6.716053 6.954565 7.133727 6.849814 26 C 7.198903 7.755562 8.104123 8.401505 8.147742 27 C 8.404948 8.860980 9.076082 9.369901 9.205017 28 C 8.695313 9.062540 9.054545 9.247641 9.157048 29 C 7.845678 8.196728 8.046612 8.117307 8.028836 30 C 6.539383 6.989617 6.936524 6.983331 6.796688 31 C 10.057159 10.353687 10.262131 10.457790 10.434424 32 H 5.712761 6.406071 7.117426 6.712071 5.849998 33 H 5.494574 6.094559 5.990097 4.894988 3.895445 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697515 2.720655 37 H 5.621166 6.436074 7.254281 7.636089 7.173252 38 H 7.241283 7.862707 8.394047 8.766188 8.459481 39 H 9.260124 9.711700 9.997745 10.355050 10.196853 40 H 8.343275 8.613548 8.285598 8.266355 8.245386 41 H 5.996342 6.431491 6.234541 6.137928 5.939564 42 H 4.294286 5.224989 5.239456 4.222165 2.925571 43 H 4.685454 5.878162 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348449 7.350287 9.046745 9.484214 10.919359 33 H 5.014042 6.459854 8.786274 8.610977 9.787371 34 H 2.967344 3.102832 4.351228 4.743605 6.085935 35 H 4.877096 5.313053 6.774171 6.362240 7.073229 36 H 1.084869 2.121854 4.471040 3.898652 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071102 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402081 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206891 7.345995 43 H 3.050943 4.061715 6.028468 6.063857 7.327107 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655724 12.788385 11.412777 33 H 11.072754 12.192594 12.176359 11.025967 9.778859 34 H 7.005868 8.283828 8.744266 8.033614 6.708526 35 H 8.162905 9.021166 8.927868 7.947520 6.963009 36 H 6.255241 7.311943 7.287594 6.188082 4.900794 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728020 9.736726 8.631443 7.368793 43 H 8.446341 9.647089 9.872845 8.940212 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136883 5.622688 6.053734 0.000000 35 H 10.050480 8.158398 6.985634 4.186687 0.000000 36 H 8.601262 6.922397 4.898859 3.975931 5.121000 37 H 6.633198 9.729431 9.759405 5.055989 7.586255 38 H 4.580809 11.775663 11.291992 6.888603 8.508628 39 H 2.671459 14.060661 13.174299 9.059549 9.920960 40 H 2.672927 13.270479 11.201640 8.650048 8.128333 41 H 4.597317 10.792744 8.889355 6.311415 6.307668 42 H 11.037755 5.196473 2.577770 4.780638 6.213936 43 H 11.225304 4.789993 3.559144 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249336 0.000000 39 H 8.315920 4.701401 2.453659 0.000000 40 H 6.497801 6.335629 4.948827 4.293529 0.000000 41 H 4.081673 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872152 10.704121 8.879259 43 H 3.184675 6.905689 8.509005 10.529468 9.356916 41 42 43 41 H 0.000000 42 H 6.531920 0.000000 43 H 6.980882 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424860004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000026 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1622. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000703 0.000000085 -0.000000149 2 9 0.000000205 0.000001134 -0.000000176 3 9 0.000000637 -0.000000244 0.000000317 4 8 -0.000000350 -0.000000120 -0.000000113 5 1 -0.000000458 -0.000000092 -0.000000044 6 7 0.000000321 -0.000000376 0.000000135 7 7 -0.000000195 -0.000000360 0.000000057 8 7 -0.000000010 -0.000000560 -0.000000067 9 7 -0.000000134 -0.000000054 -0.000000001 10 7 -0.000000061 0.000000085 -0.000000006 11 6 -0.000000065 -0.000000250 0.000000183 12 6 0.000000412 -0.000000612 0.000000287 13 6 0.000000089 -0.000000626 0.000000225 14 6 -0.000000035 -0.000000237 -0.000000034 15 6 0.000000214 0.000000157 0.000000024 16 6 0.000000194 0.000000475 -0.000000053 17 6 0.000000417 0.000000827 -0.000000084 18 6 0.000000763 0.000000673 0.000000067 19 6 0.000000991 0.000000469 0.000000141 20 6 0.000000757 0.000000037 0.000000118 21 6 0.000000058 -0.000000189 0.000000019 22 6 -0.000000146 -0.000000065 -0.000000062 23 6 -0.000000692 0.000000172 -0.000000213 24 6 -0.000000379 0.000000009 -0.000000094 25 6 -0.000000269 0.000000073 -0.000000108 26 6 -0.000000593 0.000000129 -0.000000242 27 6 -0.000000544 0.000000147 -0.000000157 28 6 -0.000000185 0.000000033 -0.000000067 29 6 0.000000146 0.000000002 0.000000030 30 6 0.000000083 -0.000000099 -0.000000015 31 6 -0.000000048 0.000000095 0.000000051 32 1 -0.000000237 -0.000000154 -0.000000025 33 1 0.000000623 -0.000000714 0.000000309 34 1 -0.000000180 0.000000562 -0.000000153 35 1 0.000000905 0.000000989 0.000000075 36 1 0.000000241 -0.000000396 0.000000137 37 1 -0.000000968 0.000000281 -0.000000336 38 1 -0.000000852 0.000000254 -0.000000287 39 1 -0.000000722 0.000000247 -0.000000243 40 1 0.000000382 -0.000000117 0.000000129 41 1 0.000000249 -0.000000132 0.000000090 42 1 0.000000300 -0.000000728 0.000000216 43 1 -0.000000165 -0.000000811 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001134 RMS 0.000000377 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 0.000000035 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 90 91 156 DE= 2.59D-11 DEPred=-3.11D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00056 0.00271 0.00345 0.00576 0.00866 Eigenvalues --- 0.01282 0.01537 0.01622 0.01672 0.01830 Eigenvalues --- 0.01905 0.01968 0.02040 0.02080 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02476 0.02554 0.02586 0.02632 0.02841 Eigenvalues --- 0.02944 0.03855 0.04408 0.05274 0.05716 Eigenvalues --- 0.05869 0.05933 0.06591 0.06712 0.07577 Eigenvalues --- 0.08189 0.08467 0.09289 0.10450 0.12294 Eigenvalues --- 0.13178 0.14439 0.15740 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16389 0.17870 0.19459 0.20588 0.21129 Eigenvalues --- 0.22030 0.22590 0.22711 0.23005 0.23953 Eigenvalues --- 0.24029 0.24202 0.24437 0.24519 0.24987 Eigenvalues --- 0.25108 0.25850 0.26333 0.27092 0.28370 Eigenvalues --- 0.29508 0.30484 0.30818 0.31969 0.32813 Eigenvalues --- 0.33213 0.34378 0.34760 0.34961 0.35145 Eigenvalues --- 0.35294 0.35373 0.35385 0.35452 0.35469 Eigenvalues --- 0.35484 0.35648 0.35703 0.35779 0.35889 Eigenvalues --- 0.36000 0.36241 0.37461 0.41075 0.42555 Eigenvalues --- 0.42736 0.43247 0.45603 0.46121 0.46897 Eigenvalues --- 0.46954 0.48195 0.49043 0.49163 0.49797 Eigenvalues --- 0.51384 0.51730 0.52388 0.53223 0.54308 Eigenvalues --- 0.54706 0.56687 0.57511 0.59550 0.61091 Eigenvalues --- 0.64883 0.69710 1.32602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.77708123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68112 0.31888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.603955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674426 5.298326 7.287584 2 9 0 -1.138052 7.910611 3.752490 3 9 0 3.818707 9.714054 3.890306 4 8 0 3.131782 5.688417 4.876420 5 1 0 3.392920 5.428574 3.966923 6 7 0 5.361996 7.361401 0.982698 7 7 0 4.546633 5.968694 2.548563 8 7 0 5.013002 7.103276 3.124361 9 7 0 2.002971 7.549954 8.467925 10 7 0 -0.396968 9.351711 15.462522 11 6 0 4.776033 6.175418 1.265675 12 6 0 5.488615 7.918863 2.171542 13 6 0 4.923097 7.276418 4.564225 14 6 0 3.513665 7.003133 5.051566 15 6 0 2.371917 8.053207 4.904688 16 6 0 1.031614 7.535126 4.535066 17 6 0 0.075985 8.370255 4.094195 18 6 0 0.272297 9.802979 4.216045 19 6 0 1.549451 10.217257 4.189923 20 6 0 2.586988 9.407348 4.364598 21 6 0 3.010221 7.632034 6.282844 22 6 0 2.259049 6.940574 7.350213 23 6 0 1.041826 5.497509 8.870144 24 6 0 1.310594 6.747811 9.347475 25 6 0 0.937086 7.290385 10.666670 26 6 0 0.276749 6.508452 11.620269 27 6 0 -0.068609 7.033695 12.852572 28 6 0 0.244913 8.362052 13.155120 29 6 0 0.905519 9.152218 12.211221 30 6 0 1.246178 8.617264 10.980697 31 6 0 -0.110388 8.910297 14.432068 32 1 0 4.511008 5.444722 0.515170 33 1 0 5.902969 8.892649 2.386244 34 1 0 0.828068 6.477942 4.636211 35 1 0 -0.575434 10.420243 4.506601 36 1 0 3.610397 8.438033 6.691620 37 1 0 0.516746 4.688290 9.354600 38 1 0 0.028969 5.475477 11.404460 39 1 0 -0.579882 6.420405 13.585482 40 1 0 1.148302 10.182098 12.446429 41 1 0 1.757842 9.222428 10.243080 42 1 0 5.251705 8.282812 4.804684 43 1 0 5.584096 6.553585 5.049809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170705 4.307262 0.981273 0.000000 6 N 7.589864 7.086890 4.046097 4.788925 4.064318 7 N 5.581872 6.126673 4.044486 2.738481 1.906445 8 N 5.633503 6.235527 2.971393 2.934369 2.477741 9 N 2.563391 5.677273 5.379109 4.199815 5.166356 10 N 9.356827 11.821626 12.321501 11.744674 12.724114 11 C 6.830274 6.646167 4.508559 3.997275 3.125303 12 C 6.898488 6.812649 2.994237 4.224443 3.717105 13 C 4.677969 6.148060 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708646 3.696996 2.424991 2.484034 2.968257 16 C 3.604558 2.336849 3.596016 2.817369 3.214983 17 C 4.710573 1.342356 3.981876 4.140294 4.435284 18 C 5.629584 2.405208 3.562448 5.053947 5.379198 19 C 5.814379 3.568562 2.343610 4.846178 5.136107 20 C 5.124517 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042308 4.700604 2.906752 3.875365 23 C 1.715912 6.063441 7.091481 4.511563 5.438196 24 C 2.544903 6.217059 6.698501 4.942608 5.918345 25 C 3.991264 7.245465 7.752227 6.396092 7.374556 26 C 4.710633 8.116012 9.087006 7.369069 8.333689 27 C 6.084305 9.204573 10.130042 8.698924 9.670230 28 C 6.771846 9.514507 10.021811 9.166200 10.145847 29 C 6.299674 8.790216 8.834022 8.411508 9.381958 30 C 4.983756 7.644010 7.621974 7.028218 7.998079 31 C 8.202166 10.775381 11.278854 10.592572 11.572157 32 H 7.343924 6.962236 5.486167 4.580628 3.628358 33 H 7.404246 7.239268 2.698343 4.914016 4.560560 34 H 3.022846 2.588267 4.469084 2.447070 2.850892 35 H 6.247380 2.680200 4.492994 6.022491 6.399675 36 H 3.736430 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152029 38 H 4.437069 8.114460 9.422853 7.231051 8.163046 39 H 6.782660 9.960923 11.144152 9.495263 10.453878 40 H 7.123322 9.272090 8.975375 9.023990 9.976790 41 H 4.913297 7.227366 6.696760 6.570996 7.513784 42 H 5.279098 6.486497 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149267 0.000000 10 N 15.709625 14.235672 13.658458 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606276 13 C 3.609320 2.432028 1.453021 4.882707 12.303772 14 C 4.483344 2.898640 2.443800 3.775277 11.366481 15 C 4.980077 3.824383 3.323742 3.617464 10.991848 16 C 5.603723 4.330735 4.245943 4.051066 11.169160 17 C 6.216198 5.305014 5.188444 4.849298 11.420412 18 C 6.505449 5.979313 5.563673 5.113692 11.275408 19 C 5.742622 5.452289 4.777917 5.061767 11.472106 20 C 4.829474 4.354599 3.568260 4.541836 11.492215 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575228 2.457228 5.387853 26 C 11.821387 10.040872 9.745069 3.741904 4.827104 27 C 13.057288 11.340516 10.975687 4.876791 3.506118 28 C 13.242119 11.693247 11.177447 5.071496 2.591436 29 C 12.212573 10.805531 10.180403 4.217098 3.508166 30 C 10.884720 9.434448 8.843254 2.833003 4.829710 31 C 14.602452 13.098037 12.545066 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522017 34 H 5.889411 4.294804 4.493373 4.148692 11.268021 35 H 7.551654 7.062986 6.644055 5.529812 11.009352 36 H 6.067868 4.913155 4.058844 2.554948 9.686202 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857951 9.953867 9.800528 4.101631 5.628009 39 H 13.965011 12.177799 11.881991 5.842636 3.485584 40 H 12.535098 11.281365 10.550640 4.846353 3.489157 41 H 10.109798 8.807368 8.109441 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950827 12.109483 43 H 4.152504 2.770318 2.082225 5.049824 12.329932 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748502 4.147522 2.688463 1.558146 0.000000 16 C 5.153484 5.059482 3.900182 2.590438 1.483726 17 C 5.908324 5.761677 4.991183 3.821418 2.455346 18 C 6.492112 5.910995 5.304213 4.363910 2.818570 19 C 5.941256 4.987333 4.491116 3.864086 2.422902 20 C 4.984035 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396914 6.063804 4.791496 4.901590 24 C 8.812059 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288917 6.184713 5.986742 26 C 11.294781 10.882612 8.483282 7.339631 7.202432 27 C 12.588223 12.072724 9.678467 8.584248 8.376421 28 C 12.910125 12.179155 9.842128 8.843019 8.525795 29 C 11.985291 11.105003 8.839463 7.917174 7.532834 30 C 10.620929 9.802410 7.515897 6.549924 6.205106 31 C 14.307710 13.514890 11.197314 10.235470 9.882682 32 H 1.080469 3.133793 4.463158 4.899207 5.536043 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465487 4.172770 2.767811 2.221938 35 H 7.560445 6.962908 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216929 11.001120 8.601435 7.405140 7.374357 39 H 13.435903 13.013456 10.601821 9.482848 9.313181 40 H 12.418663 11.381294 9.209842 8.389563 7.931411 41 H 9.949248 8.987083 6.786397 5.912698 5.499327 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886696 23 C 4.790083 5.656432 6.386697 6.666197 6.162330 24 C 4.884360 5.635028 6.061657 6.220486 5.790628 25 C 6.137215 6.716030 6.954542 7.133711 6.849804 26 C 7.198888 7.755541 8.104102 8.401491 8.147733 27 C 8.404928 8.860952 9.076054 9.369881 9.205005 28 C 8.695288 9.062504 9.054507 9.247614 9.157032 29 C 7.845651 8.196689 8.046572 8.117277 8.028818 30 C 6.539359 6.989584 6.936490 6.983306 6.796673 31 C 10.057132 10.353646 10.262088 10.457760 10.434406 32 H 5.712753 6.406060 7.117412 6.712058 5.849988 33 H 5.494579 6.094566 5.990103 4.894993 3.895450 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621163 6.436071 7.254279 7.636089 7.173251 38 H 7.241273 7.862693 8.394034 8.766179 8.459475 39 H 9.260105 9.711674 9.997718 10.355031 10.196842 40 H 8.343245 8.613504 8.285551 8.266320 8.245365 41 H 5.996317 6.431457 6.234504 6.137900 5.939547 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484214 10.919357 33 H 5.014044 6.459855 8.786276 8.610980 9.787375 34 H 2.967343 3.102828 4.351222 4.743593 6.085918 35 H 4.877096 5.313051 6.774168 6.362226 7.073202 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206894 7.346001 43 H 3.050944 4.061718 6.028472 6.063866 7.327121 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655722 12.788381 11.412773 33 H 11.072757 12.192599 12.176363 11.025972 9.778863 34 H 7.005851 8.283808 8.744242 8.033588 6.708503 35 H 8.162879 9.021131 8.927822 7.947470 6.962968 36 H 6.255244 7.311947 7.287599 6.188087 4.900800 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728028 9.736737 8.631454 7.368802 43 H 8.446355 9.647107 9.872867 8.940235 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136857 5.622684 6.053741 0.000000 35 H 10.050427 8.158383 6.985639 4.186687 0.000000 36 H 8.601268 6.922394 4.898859 3.975929 5.121000 37 H 6.633198 9.729432 9.759407 5.055984 7.586253 38 H 4.580810 11.775664 11.291995 6.888592 8.508612 39 H 2.671459 14.060660 13.174303 9.059530 9.920927 40 H 2.672927 13.270474 11.201645 8.650019 8.128275 41 H 4.597317 10.792739 8.889358 6.311392 6.307625 42 H 11.037767 5.196472 2.577769 4.780638 6.213937 43 H 11.225329 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249336 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081679 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872156 10.704129 8.879272 43 H 3.184678 6.905692 8.509015 10.529485 9.356942 41 42 43 41 H 0.000000 42 H 6.531930 0.000000 43 H 6.980902 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183536 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431298560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000018 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2336 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1770 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000666 0.000000119 -0.000000265 2 9 0.000000242 0.000001152 -0.000000204 3 9 0.000000880 -0.000000201 0.000000221 4 8 -0.000000435 -0.000000085 -0.000000068 5 1 -0.000000400 -0.000000140 -0.000000120 6 7 0.000000290 -0.000000509 0.000000161 7 7 -0.000000180 -0.000000374 -0.000000026 8 7 0.000000056 -0.000000505 0.000000244 9 7 -0.000000076 -0.000000144 -0.000000012 10 7 0.000000058 0.000000017 -0.000000051 11 6 -0.000000022 -0.000000306 0.000000020 12 6 0.000000353 -0.000000517 0.000000161 13 6 0.000000003 -0.000000593 0.000000155 14 6 -0.000000056 -0.000000184 0.000000050 15 6 0.000000171 -0.000000037 0.000000077 16 6 0.000000103 0.000000521 -0.000000067 17 6 0.000000544 0.000000815 -0.000000017 18 6 0.000000740 0.000000731 0.000000045 19 6 0.000000734 0.000000438 0.000000127 20 6 0.000000698 0.000000009 0.000000263 21 6 0.000000025 -0.000000212 0.000000052 22 6 -0.000000229 -0.000000021 -0.000000024 23 6 -0.000000716 0.000000176 -0.000000219 24 6 -0.000000372 0.000000138 -0.000000102 25 6 -0.000000334 0.000000054 -0.000000093 26 6 -0.000000570 0.000000197 -0.000000249 27 6 -0.000000523 0.000000061 -0.000000222 28 6 -0.000000107 0.000000050 -0.000000118 29 6 0.000000197 -0.000000021 -0.000000036 30 6 0.000000029 -0.000000091 0.000000007 31 6 -0.000000182 0.000000169 0.000000164 32 1 -0.000000185 -0.000000172 -0.000000005 33 1 0.000000625 -0.000000672 0.000000329 34 1 -0.000000165 0.000000599 -0.000000173 35 1 0.000000979 0.000000931 0.000000029 36 1 0.000000256 -0.000000386 0.000000151 37 1 -0.000000968 0.000000261 -0.000000313 38 1 -0.000000884 0.000000270 -0.000000287 39 1 -0.000000744 0.000000255 -0.000000223 40 1 0.000000420 -0.000000131 0.000000167 41 1 0.000000257 -0.000000146 0.000000118 42 1 0.000000326 -0.000000694 0.000000238 43 1 -0.000000174 -0.000000821 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001152 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000057 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 90 91 157 DE= -1.86D-11 DEPred=-4.60D-12 R= 4.05D+00 Trust test= 4.05D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00060 0.00263 0.00353 0.00564 0.00868 Eigenvalues --- 0.01281 0.01536 0.01625 0.01669 0.01830 Eigenvalues --- 0.01905 0.01967 0.02041 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02307 0.02405 Eigenvalues --- 0.02470 0.02553 0.02587 0.02635 0.02841 Eigenvalues --- 0.02932 0.03852 0.04412 0.05273 0.05713 Eigenvalues --- 0.05869 0.05928 0.06585 0.06711 0.07580 Eigenvalues --- 0.08189 0.08472 0.09289 0.10449 0.12296 Eigenvalues --- 0.13179 0.14452 0.15763 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16400 0.17874 0.19460 0.20682 0.21127 Eigenvalues --- 0.22036 0.22589 0.22702 0.23011 0.23955 Eigenvalues --- 0.24052 0.24203 0.24451 0.24524 0.24988 Eigenvalues --- 0.25108 0.25852 0.26372 0.27092 0.28371 Eigenvalues --- 0.29505 0.30561 0.30816 0.31989 0.32813 Eigenvalues --- 0.33225 0.34379 0.34779 0.34967 0.35151 Eigenvalues --- 0.35310 0.35373 0.35398 0.35453 0.35472 Eigenvalues --- 0.35488 0.35650 0.35710 0.35776 0.35891 Eigenvalues --- 0.36004 0.36242 0.37517 0.41086 0.42560 Eigenvalues --- 0.42736 0.43430 0.45571 0.46123 0.46906 Eigenvalues --- 0.46951 0.48189 0.49034 0.49163 0.49856 Eigenvalues --- 0.51385 0.51731 0.52387 0.53276 0.54429 Eigenvalues --- 0.54730 0.56743 0.57533 0.59555 0.61255 Eigenvalues --- 0.64887 0.69777 1.32678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.99101434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24633 0.75367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.082508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674411 5.298333 7.287579 2 9 0 -1.138053 7.910604 3.752472 3 9 0 3.818702 9.714056 3.890304 4 8 0 3.131781 5.688420 4.876422 5 1 0 3.392924 5.428574 3.966927 6 7 0 5.362006 7.361398 0.982705 7 7 0 4.546645 5.968692 2.548571 8 7 0 5.013005 7.103277 3.124367 9 7 0 2.002965 7.549957 8.467924 10 7 0 -0.396943 9.351702 15.462536 11 6 0 4.776048 6.175413 1.265683 12 6 0 5.488618 7.918864 2.171547 13 6 0 4.923094 7.276423 4.564230 14 6 0 3.513661 7.003136 5.051567 15 6 0 2.371912 8.053208 4.904683 16 6 0 1.031610 7.535125 4.535057 17 6 0 0.075982 8.370251 4.094181 18 6 0 0.272291 9.802976 4.216029 19 6 0 1.549444 10.217256 4.189912 20 6 0 2.586982 9.407348 4.364592 21 6 0 3.010211 7.632039 6.282842 22 6 0 2.259039 6.940578 7.350210 23 6 0 1.041813 5.497514 8.870140 24 6 0 1.310586 6.747814 9.347473 25 6 0 0.937083 7.290386 10.666671 26 6 0 0.276744 6.508454 11.620268 27 6 0 -0.068608 7.033694 12.852574 28 6 0 0.244924 8.362048 13.155127 29 6 0 0.905532 9.152213 12.211229 30 6 0 1.246185 8.617262 10.980702 31 6 0 -0.110369 8.910290 14.432078 32 1 0 4.511029 5.444712 0.515179 33 1 0 5.902965 8.892653 2.386248 34 1 0 0.828066 6.477940 4.636202 35 1 0 -0.575442 10.420238 4.506581 36 1 0 3.610385 8.438039 6.691618 37 1 0 0.516732 4.688296 9.354596 38 1 0 0.028957 5.475481 11.404456 39 1 0 -0.579882 6.420405 13.585483 40 1 0 1.148323 10.182091 12.446441 41 1 0 1.757851 9.222426 10.243086 42 1 0 5.251699 8.282819 4.804688 43 1 0 5.584092 6.553593 5.049819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589864 7.086889 4.046100 4.788924 4.064317 7 N 5.581873 6.126678 4.044491 2.738482 1.906445 8 N 5.633504 6.235528 2.971395 2.934369 2.477741 9 N 2.563391 5.677283 5.379110 4.199814 5.166356 10 N 9.356827 11.821659 12.321506 11.744673 12.724113 11 C 6.830274 6.646171 4.508563 3.997275 3.125302 12 C 6.898488 6.812646 2.994238 4.224441 3.717104 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817369 3.214985 17 C 4.710568 1.342356 3.981876 4.140294 4.435287 18 C 5.629580 2.405208 3.562448 5.053946 5.379200 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906752 3.875366 23 C 1.715912 6.063444 7.091481 4.511563 5.438196 24 C 2.544903 6.217070 6.698502 4.942608 5.918345 25 C 3.991264 7.245483 7.752229 6.396091 7.374556 26 C 4.710633 8.116028 9.087007 7.369068 8.333688 27 C 6.084305 9.204594 10.130044 8.698923 9.670230 28 C 6.771846 9.514534 10.021814 9.166199 10.145847 29 C 6.299674 8.790246 8.834026 8.411507 9.381958 30 C 4.983756 7.644035 7.621978 7.028217 7.998079 31 C 8.202167 10.775412 11.278858 10.592571 11.572156 32 H 7.343925 6.962242 5.486172 4.580628 3.628358 33 H 7.404246 7.239263 2.698341 4.914015 4.560559 34 H 3.022842 2.588267 4.469084 2.447070 2.850894 35 H 6.247375 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671235 8.125254 5.281361 6.152030 38 H 4.437069 8.114469 9.422853 7.231051 8.163046 39 H 6.782660 9.960942 11.144154 9.495262 10.453877 40 H 7.123322 9.272123 8.975380 9.023989 9.976789 41 H 4.913297 7.227393 6.696764 6.570994 7.513784 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303765 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980078 3.824387 3.323743 3.617468 10.991856 16 C 5.603723 4.330740 4.245944 4.051073 11.169177 17 C 6.216198 5.305019 5.188445 4.849307 11.420438 18 C 6.505451 5.979319 5.563674 5.113701 11.275435 19 C 5.742624 5.452294 4.777919 5.061773 11.472125 20 C 4.829476 4.354604 3.568262 4.541840 11.492226 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821386 10.040871 9.745067 3.741904 4.827104 27 C 13.057287 11.340515 10.975684 4.876791 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212573 10.805530 10.180400 4.217098 3.508166 30 C 10.884720 9.434448 8.843251 2.833003 4.829710 31 C 14.602452 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522013 34 H 5.889410 4.294806 4.493373 4.148699 11.268037 35 H 7.551655 7.062991 6.644057 5.529822 11.009386 36 H 6.067868 4.913156 4.058844 2.554946 9.686199 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857951 9.953867 9.800527 4.101631 5.628009 39 H 13.965011 12.177798 11.881989 5.842636 3.485584 40 H 12.535098 11.281363 10.550636 4.846353 3.489158 41 H 10.109798 8.807368 8.109438 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109475 43 H 4.152504 2.770316 2.082224 5.049818 12.329917 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147521 2.688463 1.558146 0.000000 16 C 5.153487 5.059481 3.900182 2.590438 1.483725 17 C 5.908328 5.761675 4.991183 3.821418 2.455346 18 C 6.492117 5.910994 5.304214 4.363910 2.818570 19 C 5.941261 4.987333 4.491116 3.864086 2.422902 20 C 4.984040 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471400 1.576114 22 C 6.628897 6.181082 3.869323 2.619494 2.689105 23 C 8.498931 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750669 25 C 10.215644 9.658084 7.288913 6.184712 5.986747 26 C 11.294781 10.882611 8.483279 7.339631 7.202436 27 C 12.588224 12.072722 9.678463 8.584247 8.376426 28 C 12.910125 12.179153 9.842122 8.843018 8.525802 29 C 11.985291 11.105000 8.839456 7.917173 7.532842 30 C 10.620930 9.802408 7.515891 6.549923 6.205113 31 C 14.307710 13.514888 11.197307 10.235468 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199853 5.465484 4.172769 2.767811 2.221938 35 H 7.560450 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216929 11.001119 8.601433 7.405140 7.374359 39 H 13.435903 13.013455 10.601816 9.482847 9.313186 40 H 12.418663 11.381291 9.209834 8.389561 7.931420 41 H 9.949249 8.987081 6.786390 5.912697 5.499335 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128123 4.172701 4.686531 4.607344 3.886697 23 C 4.790085 5.656434 6.386699 6.666198 6.162330 24 C 4.884367 5.635036 6.061665 6.220492 5.790631 25 C 6.137225 6.716043 6.954555 7.133720 6.849810 26 C 7.198896 7.755553 8.104114 8.401499 8.147738 27 C 8.404939 8.860968 9.076070 9.369892 9.205011 28 C 8.695303 9.062525 9.054529 9.247630 9.157041 29 C 7.845667 8.196713 8.046597 8.117295 8.028828 30 C 6.539374 6.989604 6.936511 6.983322 6.796682 31 C 10.057148 10.353670 10.262113 10.457777 10.434416 32 H 5.712757 6.406066 7.117419 6.712065 5.849993 33 H 5.494576 6.094561 5.990099 4.894990 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621165 6.436072 7.254280 7.636089 7.173251 38 H 7.241277 7.862699 8.394040 8.766183 8.459477 39 H 9.260115 9.711688 9.997733 10.355041 10.196847 40 H 8.343264 8.613532 8.285580 8.266342 8.245377 41 H 5.996333 6.431479 6.234528 6.137918 5.939557 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919359 33 H 5.014042 6.459854 8.786275 8.610978 9.787372 34 H 2.967343 3.102830 4.351225 4.743600 6.085928 35 H 4.877096 5.313053 6.774170 6.362235 7.073218 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050944 4.061716 6.028470 6.063861 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655724 12.788384 11.412776 33 H 11.072755 12.192596 12.176360 11.025968 9.778859 34 H 7.005860 8.283819 8.744256 8.033603 6.708517 35 H 8.162893 9.021151 8.927850 7.947501 6.962994 36 H 6.255242 7.311945 7.287596 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622685 9.728024 9.736730 8.631447 7.368796 43 H 8.446348 9.647098 9.872854 8.940221 7.632270 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136872 5.622686 6.053737 0.000000 35 H 10.050459 8.158391 6.985635 4.186687 0.000000 36 H 8.601264 6.922396 4.898858 3.975930 5.121001 37 H 6.633198 9.729433 9.759406 5.055987 7.586254 38 H 4.580810 11.775664 11.291993 6.888597 8.508619 39 H 2.671459 14.060661 13.174300 9.059540 9.920945 40 H 2.672927 13.270477 11.201641 8.650036 8.128312 41 H 4.597318 10.792742 8.889355 6.311406 6.307654 42 H 11.037760 5.196472 2.577770 4.780638 6.213936 43 H 11.225315 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249336 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293529 0.000000 41 H 4.081675 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872154 10.704125 8.879264 43 H 3.184677 6.905692 8.509011 10.529477 9.356926 41 42 43 41 H 0.000000 42 H 6.531922 0.000000 43 H 6.980889 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427340476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2552 1405. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000641 0.000000086 -0.000000211 2 9 0.000000261 0.000001169 -0.000000157 3 9 0.000000799 -0.000000230 0.000000228 4 8 -0.000000409 -0.000000119 -0.000000108 5 1 -0.000000446 -0.000000106 -0.000000082 6 7 0.000000275 -0.000000439 0.000000123 7 7 -0.000000219 -0.000000301 0.000000021 8 7 0.000000090 -0.000000543 0.000000143 9 7 -0.000000128 -0.000000057 -0.000000005 10 7 -0.000000055 0.000000090 -0.000000007 11 6 -0.000000108 -0.000000297 0.000000043 12 6 0.000000425 -0.000000592 0.000000272 13 6 0.000000071 -0.000000589 0.000000146 14 6 -0.000000046 -0.000000230 0.000000021 15 6 0.000000249 0.000000025 0.000000047 16 6 0.000000135 0.000000496 -0.000000081 17 6 0.000000411 0.000000805 -0.000000056 18 6 0.000000776 0.000000747 0.000000074 19 6 0.000000849 0.000000416 0.000000159 20 6 0.000000671 0.000000071 0.000000184 21 6 0.000000038 -0.000000197 0.000000039 22 6 -0.000000214 -0.000000072 -0.000000037 23 6 -0.000000686 0.000000165 -0.000000234 24 6 -0.000000378 0.000000064 -0.000000118 25 6 -0.000000300 0.000000055 -0.000000080 26 6 -0.000000560 0.000000170 -0.000000172 27 6 -0.000000494 0.000000218 -0.000000166 28 6 -0.000000171 0.000000076 -0.000000052 29 6 0.000000075 -0.000000070 0.000000076 30 6 0.000000033 -0.000000047 0.000000041 31 6 -0.000000029 0.000000006 -0.000000129 32 1 -0.000000235 -0.000000160 -0.000000026 33 1 0.000000649 -0.000000699 0.000000324 34 1 -0.000000178 0.000000567 -0.000000165 35 1 0.000000958 0.000000934 0.000000062 36 1 0.000000262 -0.000000380 0.000000163 37 1 -0.000000953 0.000000275 -0.000000321 38 1 -0.000000843 0.000000252 -0.000000280 39 1 -0.000000717 0.000000261 -0.000000260 40 1 0.000000379 -0.000000146 0.000000125 41 1 0.000000258 -0.000000141 0.000000100 42 1 0.000000322 -0.000000712 0.000000237 43 1 -0.000000175 -0.000000821 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001169 RMS 0.000000375 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 0.000000046 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 90 91 158 DE= -1.82D-12 DEPred=-1.08D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00273 0.00343 0.00581 0.00865 Eigenvalues --- 0.01282 0.01538 0.01621 0.01674 0.01830 Eigenvalues --- 0.01905 0.01966 0.02039 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02302 0.02406 Eigenvalues --- 0.02480 0.02555 0.02586 0.02631 0.02839 Eigenvalues --- 0.02948 0.03857 0.04406 0.05274 0.05718 Eigenvalues --- 0.05869 0.05934 0.06593 0.06710 0.07576 Eigenvalues --- 0.08189 0.08467 0.09289 0.10451 0.12294 Eigenvalues --- 0.13179 0.14434 0.15732 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16385 0.17869 0.19459 0.20552 0.21128 Eigenvalues --- 0.22028 0.22591 0.22718 0.23004 0.23952 Eigenvalues --- 0.24023 0.24201 0.24431 0.24518 0.24987 Eigenvalues --- 0.25108 0.25849 0.26313 0.27093 0.28369 Eigenvalues --- 0.29512 0.30455 0.30820 0.31961 0.32803 Eigenvalues --- 0.33208 0.34378 0.34752 0.34954 0.35142 Eigenvalues --- 0.35285 0.35373 0.35379 0.35451 0.35468 Eigenvalues --- 0.35483 0.35646 0.35700 0.35781 0.35889 Eigenvalues --- 0.36000 0.36241 0.37438 0.41068 0.42555 Eigenvalues --- 0.42735 0.43167 0.45623 0.46120 0.46895 Eigenvalues --- 0.46961 0.48199 0.49045 0.49161 0.49782 Eigenvalues --- 0.51381 0.51731 0.52388 0.53201 0.54242 Eigenvalues --- 0.54704 0.56682 0.57506 0.59543 0.61050 Eigenvalues --- 0.64881 0.69670 1.32584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.63160891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50784 0.49216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 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0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 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=-2.940422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298332 7.287580 2 9 0 -1.138052 7.910606 3.752476 3 9 0 3.818704 9.714056 3.890304 4 8 0 3.131781 5.688419 4.876421 5 1 0 3.392923 5.428574 3.966926 6 7 0 5.362004 7.361398 0.982703 7 7 0 4.546641 5.968692 2.548569 8 7 0 5.013004 7.103276 3.124366 9 7 0 2.002966 7.549957 8.467924 10 7 0 -0.396948 9.351704 15.462533 11 6 0 4.776044 6.175414 1.265681 12 6 0 5.488618 7.918863 2.171546 13 6 0 4.923094 7.276422 4.564229 14 6 0 3.513662 7.003135 5.051567 15 6 0 2.371913 8.053208 4.904684 16 6 0 1.031611 7.535125 4.535059 17 6 0 0.075982 8.370253 4.094184 18 6 0 0.272293 9.802977 4.216033 19 6 0 1.549446 10.217256 4.189915 20 6 0 2.586984 9.407348 4.364594 21 6 0 3.010213 7.632038 6.282843 22 6 0 2.259041 6.940577 7.350210 23 6 0 1.041816 5.497513 8.870141 24 6 0 1.310587 6.747814 9.347473 25 6 0 0.937084 7.290386 10.666671 26 6 0 0.276746 6.508453 11.620269 27 6 0 -0.068607 7.033694 12.852574 28 6 0 0.244921 8.362048 13.155126 29 6 0 0.905528 9.152215 12.211227 30 6 0 1.246181 8.617263 10.980700 31 6 0 -0.110373 8.910291 14.432076 32 1 0 4.511024 5.444714 0.515177 33 1 0 5.902968 8.892651 2.386247 34 1 0 0.828067 6.477941 4.636203 35 1 0 -0.575440 10.420239 4.506586 36 1 0 3.610387 8.438037 6.691619 37 1 0 0.516735 4.688295 9.354596 38 1 0 0.028963 5.475479 11.404458 39 1 0 -0.579879 6.420404 13.585484 40 1 0 1.148315 10.182094 12.446437 41 1 0 1.757846 9.222427 10.243083 42 1 0 5.251701 8.282817 4.804687 43 1 0 5.584093 6.553590 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589864 7.086890 4.046099 4.788924 4.064317 7 N 5.581872 6.126676 4.044489 2.738481 1.906444 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677281 5.379110 4.199814 5.166356 10 N 9.356827 11.821651 12.321505 11.744673 12.724113 11 C 6.830274 6.646170 4.508562 3.997275 3.125302 12 C 6.898488 6.812647 2.994238 4.224442 3.717104 13 C 4.677970 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817369 3.214984 17 C 4.710569 1.342356 3.981876 4.140294 4.435286 18 C 5.629580 2.405208 3.562448 5.053946 5.379199 19 C 5.814376 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063443 7.091481 4.511563 5.438196 24 C 2.544903 6.217067 6.698502 4.942608 5.918345 25 C 3.991264 7.245478 7.752229 6.396091 7.374556 26 C 4.710633 8.116025 9.087007 7.369068 8.333688 27 C 6.084305 9.204590 10.130044 8.698923 9.670230 28 C 6.771846 9.514528 10.021814 9.166199 10.145847 29 C 6.299674 8.790238 8.834026 8.411507 9.381958 30 C 4.983756 7.644028 7.621977 7.028217 7.998079 31 C 8.202167 10.775405 11.278857 10.592571 11.572156 32 H 7.343924 6.962240 5.486170 4.580628 3.628358 33 H 7.404246 7.239265 2.698342 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850893 35 H 6.247376 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671234 8.125254 5.281361 6.152030 38 H 4.437069 8.114468 9.422854 7.231050 8.163046 39 H 6.782660 9.960939 11.144154 9.495262 10.453877 40 H 7.123322 9.272114 8.975380 9.023989 9.976789 41 H 4.913297 7.227385 6.696763 6.570995 7.513784 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980078 3.824386 3.323743 3.617467 10.991854 16 C 5.603723 4.330738 4.245944 4.051071 11.169173 17 C 6.216199 5.305018 5.188445 4.849304 11.420432 18 C 6.505451 5.979317 5.563674 5.113698 11.275429 19 C 5.742624 5.452293 4.777918 5.061772 11.472121 20 C 4.829476 4.354602 3.568262 4.541839 11.492223 21 C 5.804795 4.367165 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770743 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821386 10.040871 9.745067 3.741904 4.827104 27 C 13.057287 11.340514 10.975684 4.876791 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212574 10.805530 10.180401 4.217098 3.508166 30 C 10.884720 9.434448 8.843252 2.833003 4.829710 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522015 34 H 5.889410 4.294805 4.493373 4.148697 11.268034 35 H 7.551656 7.062990 6.644057 5.529819 11.009377 36 H 6.067869 4.913156 4.058844 2.554947 9.686199 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857951 9.953866 9.800527 4.101631 5.628009 39 H 13.965011 12.177798 11.881989 5.842636 3.485584 40 H 12.535098 11.281364 10.550637 4.846353 3.489158 41 H 10.109799 8.807368 8.109439 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109477 43 H 4.152504 2.770317 2.082224 5.049819 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558145 0.000000 16 C 5.153486 5.059482 3.900182 2.590438 1.483725 17 C 5.908327 5.761676 4.991183 3.821418 2.455346 18 C 6.492116 5.910995 5.304214 4.363909 2.818570 19 C 5.941260 4.987334 4.491116 3.864086 2.422902 20 C 4.984039 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063804 4.791495 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986746 26 C 11.294781 10.882611 8.483279 7.339631 7.202435 27 C 12.588223 12.072722 9.678463 8.584247 8.376425 28 C 12.910125 12.179154 9.842123 8.843018 8.525800 29 C 11.985291 11.105001 8.839458 7.917174 7.532840 30 C 10.620930 9.802409 7.515893 6.549923 6.205111 31 C 14.307710 13.514889 11.197309 10.235469 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417639 34 H 5.199853 5.465485 4.172769 2.767811 2.221938 35 H 7.560449 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216928 11.001119 8.601433 7.405139 7.374359 39 H 13.435902 13.013455 10.601817 9.482847 9.313185 40 H 12.418663 11.381293 9.209836 8.389562 7.931418 41 H 9.949249 8.987082 6.786392 5.912697 5.499333 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128122 4.172700 4.686530 4.607344 3.886697 23 C 4.790084 5.656433 6.386698 6.666197 6.162330 24 C 4.884365 5.635034 6.061663 6.220490 5.790630 25 C 6.137222 6.716040 6.954552 7.133718 6.849808 26 C 7.198894 7.755550 8.104111 8.401497 8.147737 27 C 8.404937 8.860964 9.076066 9.369889 9.205010 28 C 8.695300 9.062520 9.054524 9.247626 9.157039 29 C 7.845663 8.196706 8.046590 8.117290 8.028825 30 C 6.539370 6.989598 6.936505 6.983317 6.796679 31 C 10.057144 10.353665 10.262107 10.457773 10.434414 32 H 5.712756 6.406064 7.117417 6.712064 5.849992 33 H 5.494577 6.094563 5.990101 4.894992 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254279 7.636089 7.173251 38 H 7.241277 7.862699 8.394040 8.766182 8.459477 39 H 9.260113 9.711686 9.997730 10.355039 10.196846 40 H 8.343259 8.613524 8.285571 8.266335 8.245374 41 H 5.996328 6.431472 6.234520 6.137912 5.939554 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786275 8.610979 9.787373 34 H 2.967343 3.102830 4.351225 4.743598 6.085925 35 H 4.877096 5.313052 6.774168 6.362232 7.073214 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061717 6.028471 6.063862 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072756 12.192597 12.176361 11.025969 9.778861 34 H 7.005859 8.283817 8.744253 8.033599 6.708514 35 H 8.162890 9.021146 8.927843 7.947493 6.962986 36 H 6.255242 7.311946 7.287596 6.188085 4.900797 37 H 2.916135 4.251984 5.292861 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622685 9.728025 9.736732 8.631449 7.368798 43 H 8.446349 9.647100 9.872857 8.940225 7.632274 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136869 5.622685 6.053738 0.000000 35 H 10.050451 8.158389 6.985637 4.186687 0.000000 36 H 8.601265 6.922396 4.898859 3.975930 5.121000 37 H 6.633198 9.729432 9.759406 5.055986 7.586253 38 H 4.580810 11.775664 11.291994 6.888597 8.508618 39 H 2.671459 14.060661 13.174301 9.059539 9.920942 40 H 2.672927 13.270476 11.201643 8.650032 8.128301 41 H 4.597318 10.792741 8.889356 6.311402 6.307644 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225318 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619230 2.249336 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497805 6.335629 4.948827 4.293529 0.000000 41 H 4.081676 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872154 10.704126 8.879266 43 H 3.184677 6.905692 8.509011 10.529478 9.356931 41 42 43 41 H 0.000000 42 H 6.531925 0.000000 43 H 6.980894 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428473739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2623 609. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 1 cycles NFock= 1 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 -0.000000732 0.000000121 -0.000000203 2 9 0.000000324 0.000001144 -0.000000212 3 9 0.000000709 -0.000000225 0.000000375 4 8 -0.000000396 -0.000000135 -0.000000100 5 1 -0.000000414 -0.000000123 -0.000000054 6 7 0.000000302 -0.000000420 0.000000205 7 7 -0.000000056 -0.000000409 0.000000066 8 7 0.000000019 -0.000000449 0.000000059 9 7 -0.000000054 -0.000000072 0.000000020 10 7 0.000000083 0.000000015 -0.000000014 11 6 0.000000077 -0.000000358 0.000000070 12 6 0.000000221 -0.000000513 0.000000203 13 6 0.000000036 -0.000000562 0.000000143 14 6 -0.000000056 -0.000000274 0.000000021 15 6 0.000000283 0.000000207 0.000000081 16 6 0.000000140 0.000000488 -0.000000024 17 6 0.000000291 0.000000789 -0.000000101 18 6 0.000000783 0.000000738 -0.000000010 19 6 0.000001016 0.000000301 0.000000165 20 6 0.000000655 0.000000119 0.000000079 21 6 0.000000029 -0.000000161 0.000000055 22 6 -0.000000221 -0.000000057 -0.000000065 23 6 -0.000000732 0.000000178 -0.000000237 24 6 -0.000000377 0.000000005 -0.000000118 25 6 -0.000000323 0.000000066 -0.000000114 26 6 -0.000000712 0.000000206 -0.000000260 27 6 -0.000000598 0.000000141 -0.000000210 28 6 -0.000000128 0.000000025 -0.000000078 29 6 0.000000273 -0.000000051 0.000000060 30 6 0.000000134 -0.000000092 0.000000037 31 6 -0.000000153 0.000000136 0.000000077 32 1 -0.000000193 -0.000000196 -0.000000027 33 1 0.000000585 -0.000000702 0.000000313 34 1 -0.000000182 0.000000513 -0.000000155 35 1 0.000000899 0.000000970 0.000000038 36 1 0.000000238 -0.000000386 0.000000151 37 1 -0.000000955 0.000000286 -0.000000328 38 1 -0.000000930 0.000000278 -0.000000315 39 1 -0.000000773 0.000000276 -0.000000262 40 1 0.000000460 -0.000000146 0.000000174 41 1 0.000000303 -0.000000151 0.000000119 42 1 0.000000304 -0.000000707 0.000000230 43 1 -0.000000178 -0.000000812 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001144 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000658 RMS 0.000000148 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 90 91 159 DE= -7.28D-12 DEPred=-2.94D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 7.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00076 0.00237 0.00366 0.00533 0.00872 Eigenvalues --- 0.01279 0.01535 0.01631 0.01665 0.01829 Eigenvalues --- 0.01904 0.01958 0.02046 0.02081 0.02110 Eigenvalues --- 0.02125 0.02170 0.02179 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02307 0.02402 Eigenvalues --- 0.02453 0.02550 0.02588 0.02643 0.02840 Eigenvalues --- 0.02903 0.03852 0.04428 0.05266 0.05696 Eigenvalues --- 0.05864 0.05917 0.06572 0.06709 0.07588 Eigenvalues --- 0.08188 0.08497 0.09287 0.10443 0.12296 Eigenvalues --- 0.13189 0.14497 0.15791 0.15815 0.15952 Eigenvalues --- 0.16000 0.16005 0.16017 0.16061 0.16065 Eigenvalues --- 0.16423 0.17867 0.19462 0.20764 0.21125 Eigenvalues --- 0.22050 0.22587 0.22682 0.23016 0.23956 Eigenvalues --- 0.24091 0.24205 0.24459 0.24557 0.24991 Eigenvalues --- 0.25109 0.25853 0.26391 0.27092 0.28373 Eigenvalues --- 0.29486 0.30654 0.30804 0.32024 0.32809 Eigenvalues --- 0.33260 0.34379 0.34780 0.34971 0.35158 Eigenvalues --- 0.35325 0.35373 0.35417 0.35455 0.35477 Eigenvalues --- 0.35515 0.35651 0.35728 0.35793 0.35897 Eigenvalues --- 0.36010 0.36250 0.37473 0.41132 0.42561 Eigenvalues --- 0.42736 0.43895 0.45369 0.46125 0.46839 Eigenvalues --- 0.46916 0.48127 0.48979 0.49133 0.49887 Eigenvalues --- 0.51382 0.51707 0.52386 0.53246 0.54511 Eigenvalues --- 0.54805 0.56674 0.57660 0.59596 0.61753 Eigenvalues --- 0.64880 0.69759 1.32909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.08026549D-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: 0.14110 0.85890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 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0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000016 0.000004 NO Predicted change in Energy=-3.292336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674440 5.298321 7.287589 2 9 0 -1.138052 7.910611 3.752505 3 9 0 3.818709 9.714053 3.890309 4 8 0 3.131785 5.688415 4.876419 5 1 0 3.392919 5.428574 3.966920 6 7 0 5.361985 7.361406 0.982692 7 7 0 4.546628 5.968696 2.548557 8 7 0 5.012999 7.103276 3.124356 9 7 0 2.002977 7.549952 8.467926 10 7 0 -0.396988 9.351720 15.462512 11 6 0 4.776022 6.175423 1.265669 12 6 0 5.488609 7.918865 2.171537 13 6 0 4.923099 7.276415 4.564221 14 6 0 3.513669 7.003130 5.051566 15 6 0 2.371921 8.053206 4.904692 16 6 0 1.031616 7.535126 4.535074 17 6 0 0.075986 8.370256 4.094206 18 6 0 0.272300 9.802979 4.216056 19 6 0 1.549454 10.217257 4.189931 20 6 0 2.586991 9.407347 4.364603 21 6 0 3.010228 7.632031 6.282846 22 6 0 2.259058 6.940570 7.350215 23 6 0 1.041838 5.497504 8.870148 24 6 0 1.310601 6.747808 9.347477 25 6 0 0.937088 7.290384 10.666670 26 6 0 0.276745 6.508454 11.620266 27 6 0 -0.068619 7.033699 12.852566 28 6 0 0.244904 8.362055 13.155115 29 6 0 0.905517 9.152219 12.211219 30 6 0 1.246182 8.617262 10.980697 31 6 0 -0.110403 8.910303 14.432059 32 1 0 4.510994 5.444728 0.515163 33 1 0 5.902964 8.892651 2.386240 34 1 0 0.828070 6.477942 4.636219 35 1 0 -0.575431 10.420243 4.506615 36 1 0 3.610406 8.438028 6.691621 37 1 0 0.516760 4.688284 9.354605 38 1 0 0.028963 5.475479 11.404457 39 1 0 -0.579897 6.420411 13.585474 40 1 0 1.148301 10.182099 12.446426 41 1 0 1.757851 9.222425 10.243082 42 1 0 5.251709 8.282809 4.804680 43 1 0 5.584099 6.553581 5.049801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218332 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741254 5.170704 4.307262 0.981273 0.000000 6 N 7.589864 7.086887 4.046095 4.788924 4.064318 7 N 5.581872 6.126672 4.044486 2.738481 1.906444 8 N 5.633502 6.235526 2.971393 2.934369 2.477741 9 N 2.563391 5.677265 5.379107 4.199815 5.166356 10 N 9.356827 11.821600 12.321496 11.744676 12.724115 11 C 6.830274 6.646164 4.508558 3.997275 3.125303 12 C 6.898487 6.812647 2.994235 4.224442 3.717105 13 C 4.677967 6.148059 2.759695 2.414129 2.472395 14 C 3.359901 4.914223 2.964907 1.380213 1.915794 15 C 3.708648 3.696996 2.424991 2.484034 2.968256 16 C 3.604561 2.336849 3.596016 2.817368 3.214982 17 C 4.710577 1.342356 3.981876 4.140293 4.435283 18 C 5.629588 2.405208 3.562448 5.053946 5.379197 19 C 5.814382 3.568563 2.343610 4.846178 5.136106 20 C 5.124518 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867079 3.273025 2.402177 3.219501 22 C 1.744329 5.042306 4.700603 2.906753 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217051 6.698499 4.942609 5.918346 25 C 3.991265 7.245452 7.752224 6.396093 7.374557 26 C 4.710633 8.115994 9.087003 7.369070 8.333690 27 C 6.084305 9.204552 10.130038 8.698925 9.670232 28 C 6.771846 9.514486 10.021807 9.166201 10.145848 29 C 6.299675 8.790199 8.834018 8.411509 9.381959 30 C 4.983756 7.643997 7.621971 7.028218 7.998080 31 C 8.202167 10.775357 11.278849 10.592573 11.572158 32 H 7.343924 6.962232 5.486165 4.580628 3.628358 33 H 7.404245 7.239266 2.698341 4.914015 4.560559 34 H 3.022848 2.588267 4.469085 2.447070 2.850892 35 H 6.247385 2.680200 4.492994 6.022490 6.399674 36 H 3.736429 5.609315 3.085284 3.329325 4.065478 37 H 2.446410 6.671231 8.125254 5.281361 6.152030 38 H 4.437069 8.114442 9.422850 7.231053 8.163048 39 H 6.782660 9.960899 11.144148 9.495265 10.453879 40 H 7.123322 9.272073 8.975371 9.023991 9.976790 41 H 4.913297 7.227357 6.696757 6.570996 7.513784 42 H 5.279097 6.486497 2.222166 3.351135 3.507649 43 H 4.676410 6.979385 3.801265 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149268 0.000000 10 N 15.709624 14.235674 13.658461 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606277 13 C 3.609320 2.432028 1.453021 4.882709 12.303778 14 C 4.483343 2.898640 2.443800 3.775277 11.366482 15 C 4.980075 3.824383 3.323741 3.617461 10.991840 16 C 5.603721 4.330735 4.245943 4.051060 11.169146 17 C 6.216195 5.305013 5.188443 4.849291 11.420392 18 C 6.505445 5.979312 5.563672 5.113686 11.275387 19 C 5.742618 5.452287 4.777916 5.061763 11.472091 20 C 4.829471 4.354598 3.568260 4.541833 11.492206 21 C 5.804794 4.367164 3.777133 2.407461 9.941464 22 C 7.095816 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770743 24 C 9.314496 7.569954 7.249920 1.377109 6.862206 25 C 10.647262 8.982171 8.575230 2.457228 5.387853 26 C 11.821386 10.040874 9.745071 3.741904 4.827104 27 C 13.057288 11.340518 10.975689 4.876792 3.506118 28 C 13.242118 11.693249 11.177450 5.071496 2.591436 29 C 12.212572 10.805533 10.180405 4.217098 3.508166 30 C 10.884719 9.434449 8.843255 2.833003 4.829710 31 C 14.602451 13.098039 12.545069 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348445 14.522019 34 H 5.889410 4.294804 4.493373 4.148685 11.268006 35 H 7.551650 7.062984 6.644054 5.529805 11.009326 36 H 6.067867 4.913155 4.058844 2.554950 9.686205 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857952 9.953870 9.800531 4.101631 5.628009 39 H 13.965012 12.177802 11.881994 5.842636 3.485584 40 H 12.535096 11.281366 10.550642 4.846353 3.489158 41 H 10.109796 8.807368 8.109441 2.451210 5.648230 42 H 3.933031 3.307922 2.066826 4.950829 12.109489 43 H 4.152504 2.770318 2.082225 5.049828 12.329944 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748501 4.147521 2.688463 1.558146 0.000000 16 C 5.153482 5.059481 3.900182 2.590438 1.483725 17 C 5.908320 5.761674 4.991183 3.821418 2.455346 18 C 6.492108 5.910992 5.304214 4.363910 2.818570 19 C 5.941252 4.987331 4.491116 3.864087 2.422902 20 C 4.984033 3.929950 3.168299 2.666628 1.473652 21 C 5.514690 4.809107 2.595999 1.471400 1.576113 22 C 6.628896 6.181082 3.869325 2.619494 2.689104 23 C 8.498930 8.396913 6.063804 4.791496 4.901589 24 C 8.812059 8.385776 6.017400 4.834620 4.750663 25 C 10.215644 9.658085 7.288921 6.184713 5.986738 26 C 11.294782 10.882613 8.483287 7.339633 7.202427 27 C 12.588224 12.072725 9.678472 8.584249 8.376415 28 C 12.910125 12.179156 9.842133 8.843020 8.525788 29 C 11.985290 11.105003 8.839467 7.917175 7.532828 30 C 10.620928 9.802410 7.515900 6.549924 6.205101 31 C 14.307710 13.514891 11.197320 10.235471 9.882675 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883739 4.047589 4.417639 34 H 5.199852 5.465486 4.172770 2.767811 2.221938 35 H 7.560441 6.962905 6.334098 5.356712 3.801080 36 H 5.993246 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601440 7.405141 7.374352 39 H 13.435903 13.013458 10.601826 9.482850 9.313175 40 H 12.418661 11.381294 9.209846 8.389563 7.931405 41 H 9.949247 8.987082 6.786399 5.912698 5.499323 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734287 4.059667 3.632843 2.647741 22 C 3.128119 4.172697 4.686529 4.607343 3.886696 23 C 4.790081 5.656430 6.386696 6.666196 6.162329 24 C 4.884355 5.635021 6.061652 6.220483 5.790625 25 C 6.137207 6.716019 6.954531 7.133703 6.849800 26 C 7.198877 7.755527 8.104089 8.401481 8.147727 27 C 8.404916 8.860935 9.076037 9.369869 9.204997 28 C 8.695276 9.062487 9.054490 9.247602 9.157024 29 C 7.845641 8.196675 8.046557 8.117266 8.028811 30 C 6.539351 6.989573 6.936479 6.983298 6.796668 31 C 10.057119 10.353628 10.262069 10.457745 10.434397 32 H 5.712750 6.406056 7.117408 6.712054 5.849985 33 H 5.494578 6.094564 5.990100 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374296 3.697517 2.720656 37 H 5.621162 6.436070 7.254279 7.636089 7.173251 38 H 7.241262 7.862679 8.394021 8.766170 8.459470 39 H 9.260092 9.711655 9.997700 10.355018 10.196834 40 H 8.343235 8.613491 8.285536 8.266309 8.245358 41 H 5.996311 6.431449 6.234497 6.137895 5.939543 42 H 4.294287 5.224990 5.239457 4.222167 2.925573 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348445 7.350285 9.046746 9.484213 10.919356 33 H 5.014042 6.459855 8.786275 8.610979 9.787375 34 H 2.967341 3.102825 4.351219 4.743586 6.085909 35 H 4.877097 5.313051 6.774167 6.362219 7.073190 36 H 1.084869 2.121855 4.471041 3.898656 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729308 2.737258 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206896 7.346005 43 H 3.050945 4.061719 6.028473 6.063870 7.327128 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655721 12.788380 11.412772 33 H 11.072758 12.192600 12.176364 11.025972 9.778862 34 H 7.005840 8.283796 8.744229 8.033577 6.708495 35 H 8.162863 9.021111 8.927801 7.947453 6.962955 36 H 6.255246 7.311950 7.287601 6.188089 4.900801 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728033 9.736742 8.631458 7.368805 43 H 8.446363 9.647117 9.872877 8.940243 7.632288 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136843 5.622683 6.053740 0.000000 35 H 10.050404 8.158379 6.985637 4.186687 0.000000 36 H 8.601270 6.922394 4.898858 3.975928 5.121001 37 H 6.633198 9.729432 9.759406 5.055982 7.586253 38 H 4.580810 11.775664 11.291996 6.888581 8.508596 39 H 2.671459 14.060660 13.174305 9.059517 9.920905 40 H 2.672927 13.270472 11.201645 8.650009 8.128257 41 H 4.597317 10.792738 8.889357 6.311385 6.307616 42 H 11.037772 5.196472 2.577769 4.780638 6.213937 43 H 11.225340 4.789995 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249336 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497810 6.335630 4.948827 4.293529 0.000000 41 H 4.081680 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872160 10.704135 8.879276 43 H 3.184679 6.905693 8.509024 10.529497 9.356950 41 42 43 41 H 0.000000 42 H 6.531931 0.000000 43 H 6.980907 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183540 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434351826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000021 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2110 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2508 796. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000671 0.000000149 -0.000000226 2 9 0.000000371 0.000001197 -0.000000191 3 9 0.000000830 -0.000000254 0.000000274 4 8 -0.000000439 -0.000000144 -0.000000067 5 1 -0.000000415 -0.000000186 -0.000000133 6 7 0.000000336 -0.000000501 0.000000242 7 7 -0.000000194 -0.000000286 -0.000000020 8 7 0.000000103 -0.000000412 0.000000274 9 7 -0.000000013 -0.000000118 -0.000000031 10 7 0.000000073 0.000000031 0.000000010 11 6 -0.000000037 -0.000000399 -0.000000039 12 6 0.000000325 -0.000000534 0.000000173 13 6 0.000000036 -0.000000602 0.000000055 14 6 -0.000000072 -0.000000155 0.000000120 15 6 0.000000270 0.000000119 0.000000037 16 6 0.000000084 0.000000526 -0.000000067 17 6 0.000000299 0.000000780 -0.000000056 18 6 0.000000796 0.000000748 0.000000041 19 6 0.000000906 0.000000278 0.000000173 20 6 0.000000610 0.000000124 0.000000173 21 6 0.000000051 -0.000000205 0.000000137 22 6 -0.000000256 -0.000000011 -0.000000053 23 6 -0.000000739 0.000000159 -0.000000235 24 6 -0.000000406 0.000000059 -0.000000128 25 6 -0.000000353 0.000000048 -0.000000114 26 6 -0.000000593 0.000000179 -0.000000159 27 6 -0.000000471 0.000000196 -0.000000168 28 6 -0.000000116 0.000000073 -0.000000015 29 6 0.000000115 -0.000000101 0.000000057 30 6 0.000000006 0.000000004 0.000000032 31 6 -0.000000138 0.000000054 -0.000000119 32 1 -0.000000188 -0.000000200 -0.000000038 33 1 0.000000618 -0.000000692 0.000000328 34 1 -0.000000171 0.000000514 -0.000000179 35 1 0.000000936 0.000000952 0.000000030 36 1 0.000000248 -0.000000394 0.000000138 37 1 -0.000000969 0.000000273 -0.000000304 38 1 -0.000000866 0.000000249 -0.000000299 39 1 -0.000000711 0.000000257 -0.000000258 40 1 0.000000422 -0.000000151 0.000000143 41 1 0.000000257 -0.000000144 0.000000097 42 1 0.000000325 -0.000000673 0.000000249 43 1 -0.000000200 -0.000000806 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000377 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 0.000000075 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 90 91 160 DE= 1.73D-11 DEPred=-3.29D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00057 0.00260 0.00356 0.00556 0.00870 Eigenvalues --- 0.01281 0.01535 0.01626 0.01669 0.01829 Eigenvalues --- 0.01904 0.01960 0.02041 0.02080 0.02110 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02212 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02467 0.02552 0.02588 0.02636 0.02826 Eigenvalues --- 0.02925 0.03851 0.04412 0.05274 0.05710 Eigenvalues --- 0.05871 0.05925 0.06583 0.06709 0.07581 Eigenvalues --- 0.08189 0.08473 0.09289 0.10448 0.12297 Eigenvalues --- 0.13180 0.14456 0.15766 0.15798 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16400 0.17878 0.19459 0.20688 0.21126 Eigenvalues --- 0.22037 0.22588 0.22701 0.23009 0.23955 Eigenvalues --- 0.24056 0.24204 0.24456 0.24526 0.24989 Eigenvalues --- 0.25108 0.25852 0.26372 0.27091 0.28371 Eigenvalues --- 0.29507 0.30576 0.30814 0.31995 0.32820 Eigenvalues --- 0.33228 0.34379 0.34782 0.34969 0.35153 Eigenvalues --- 0.35312 0.35373 0.35402 0.35454 0.35473 Eigenvalues --- 0.35492 0.35651 0.35711 0.35776 0.35891 Eigenvalues --- 0.36003 0.36243 0.37523 0.41095 0.42556 Eigenvalues --- 0.42736 0.43494 0.45557 0.46124 0.46908 Eigenvalues --- 0.46968 0.48190 0.49039 0.49158 0.49861 Eigenvalues --- 0.51388 0.51733 0.52387 0.53289 0.54470 Eigenvalues --- 0.54729 0.56738 0.57539 0.59564 0.61267 Eigenvalues --- 0.64889 0.69783 1.32683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.42603639D-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: 0.98231 0.01769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53668 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.202751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674341 5.298364 7.287555 2 9 0 -1.138056 7.910580 3.752389 3 9 0 3.818683 9.714063 3.890289 4 8 0 3.131772 5.688431 4.876430 5 1 0 3.392937 5.428576 3.966944 6 7 0 5.362060 7.361376 0.982736 7 7 0 4.546684 5.968683 2.548605 8 7 0 5.013020 7.103281 3.124395 9 7 0 2.002932 7.549973 8.467918 10 7 0 -0.396826 9.351656 15.462596 11 6 0 4.776110 6.175388 1.265719 12 6 0 5.488641 7.918861 2.171573 13 6 0 4.923080 7.276444 4.564255 14 6 0 3.513641 7.003151 5.051570 15 6 0 2.371888 8.053214 4.904659 16 6 0 1.031595 7.535119 4.535014 17 6 0 0.075968 8.370238 4.094118 18 6 0 0.272266 9.802964 4.215962 19 6 0 1.549418 10.217251 4.189862 20 6 0 2.586958 9.407352 4.364563 21 6 0 3.010168 7.632061 6.282833 22 6 0 2.258990 6.940601 7.350197 23 6 0 1.041754 5.497540 8.870121 24 6 0 1.310549 6.747831 9.347465 25 6 0 0.937071 7.290392 10.666674 26 6 0 0.276735 6.508457 11.620272 27 6 0 -0.068585 7.033685 12.852591 28 6 0 0.244974 8.362028 13.155158 29 6 0 0.905577 9.152197 12.211260 30 6 0 1.246198 8.617259 10.980719 31 6 0 -0.110284 8.910256 14.432125 32 1 0 4.511115 5.444674 0.515220 33 1 0 5.902974 8.892657 2.386269 34 1 0 0.828058 6.477934 4.636159 35 1 0 -0.575475 10.420223 4.506497 36 1 0 3.610331 8.438068 6.691611 37 1 0 0.516666 4.688324 9.354573 38 1 0 0.028929 5.475491 11.404449 39 1 0 -0.579856 6.420393 13.585501 40 1 0 1.148389 10.182068 12.446482 41 1 0 1.757862 9.222425 10.243102 42 1 0 5.251674 8.282845 4.804707 43 1 0 5.584076 6.553624 5.049863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218299 0.000000 3 F 5.969758 5.276441 0.000000 4 O 2.844254 4.942960 4.201194 0.000000 5 H 3.741255 5.170714 4.307265 0.981273 0.000000 6 N 7.589864 7.086897 4.046110 4.788923 4.064315 7 N 5.581875 6.126690 4.044499 2.738482 1.906445 8 N 5.633507 6.235531 2.971399 2.934369 2.477740 9 N 2.563391 5.677329 5.379120 4.199811 5.166354 10 N 9.356827 11.821805 12.321532 11.744665 12.724107 11 C 6.830275 6.646186 4.508575 3.997275 3.125301 12 C 6.898489 6.812648 2.994244 4.224440 3.717102 13 C 4.677977 6.148059 2.759694 2.414130 2.472394 14 C 3.359904 4.914223 2.964906 1.380213 1.915795 15 C 3.708633 3.696996 2.424992 2.484033 2.968261 16 C 3.604536 2.336849 3.596015 2.817369 3.214990 17 C 4.710546 1.342356 3.981875 4.140294 4.435293 18 C 5.629558 2.405208 3.562448 5.053947 5.379207 19 C 5.814357 3.568561 2.343610 4.846177 5.136114 20 C 5.124503 4.060888 1.355048 3.793310 4.079015 21 C 2.870547 4.867082 3.273026 2.402177 3.219503 22 C 1.744328 5.042322 4.700606 2.906751 3.875366 23 C 1.715912 6.063458 7.091483 4.511561 5.438195 24 C 2.544902 6.217115 6.698510 4.942604 5.918343 25 C 3.991264 7.245559 7.752243 6.396087 7.374553 26 C 4.710633 8.116105 9.087020 7.369062 8.333684 27 C 6.084304 9.204694 10.130061 8.698916 9.670225 28 C 6.771846 9.514654 10.021836 9.166192 10.145842 29 C 6.299674 8.790367 8.834050 8.411501 9.381954 30 C 4.983756 7.644135 7.621998 7.028212 7.998076 31 C 8.202166 10.775547 11.278883 10.592563 11.572151 32 H 7.343924 6.962263 5.486186 4.580628 3.628357 33 H 7.404248 7.239259 2.698342 4.914013 4.560557 34 H 3.022827 2.588267 4.469082 2.447069 2.850896 35 H 6.247350 2.680202 4.492995 6.022490 6.399683 36 H 3.736434 5.609318 3.085285 3.329325 4.065478 37 H 2.446411 6.671245 8.125256 5.281360 6.152029 38 H 4.437068 8.114526 9.422862 7.231045 8.163041 39 H 6.782660 9.961040 11.144171 9.495255 10.453871 40 H 7.123322 9.272257 8.975408 9.023983 9.976786 41 H 4.913297 7.227492 6.696785 6.570991 7.513783 42 H 5.279107 6.486494 2.222163 3.351136 3.507649 43 H 4.676427 6.979386 3.801263 2.606229 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206538 6.633960 6.149260 0.000000 10 N 15.709626 14.235659 13.658435 7.611204 0.000000 11 C 1.352769 1.319530 2.090883 7.839112 15.440184 12 C 1.319146 2.198325 1.341363 7.206262 14.606263 13 C 3.609320 2.432027 1.453021 4.882692 12.303730 14 C 4.483345 2.898644 2.443801 3.775274 11.366473 15 C 4.980085 3.824396 3.323747 3.617485 10.991895 16 C 5.603730 4.330749 4.245947 4.051105 11.169255 17 C 6.216209 5.305033 5.188450 4.849346 11.420553 18 C 6.505467 5.979334 5.563681 5.113737 11.275556 19 C 5.742640 5.452308 4.777925 5.061799 11.472212 20 C 4.829488 4.354615 3.568268 4.541857 11.492277 21 C 5.804799 4.367169 3.777135 2.407460 9.941463 22 C 7.095819 5.406797 5.046637 1.298538 8.870038 23 C 9.184213 7.243485 7.166779 2.301763 7.770743 24 C 9.314498 7.569950 7.249913 1.377109 6.862206 25 C 10.647264 8.982164 8.575217 2.457228 5.387853 26 C 11.821386 10.040864 9.745056 3.741904 4.827103 27 C 13.057287 11.340506 10.975671 4.876791 3.506117 28 C 13.242120 11.693237 11.177429 5.071496 2.591436 29 C 12.212577 10.805523 10.180386 4.217098 3.508166 30 C 10.884724 9.434442 8.843240 2.833003 4.829710 31 C 14.602453 13.098025 12.545045 6.472079 1.157070 32 H 2.148587 2.100120 3.132201 8.600505 16.210381 33 H 2.146465 3.227306 2.130426 7.348441 14.522001 34 H 5.889409 4.294811 4.493373 4.148733 11.268113 35 H 7.551672 7.063006 6.644064 5.529862 11.009535 36 H 6.067873 4.913158 4.058845 2.554938 9.686182 37 H 10.035473 8.012588 8.053840 3.344276 7.738804 38 H 11.857949 9.953860 9.800518 4.101631 5.628009 39 H 13.965010 12.177788 11.881975 5.842636 3.485584 40 H 12.535103 11.281356 10.550621 4.846353 3.489157 41 H 10.109804 8.807364 8.109428 2.451210 5.648230 42 H 3.933033 3.307923 2.066827 4.950813 12.109440 43 H 4.152503 2.770313 2.082224 5.049793 12.329849 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541158 0.000000 14 C 4.075744 3.610198 1.516141 0.000000 15 C 4.748516 4.147525 2.688463 1.558145 0.000000 16 C 5.153498 5.059483 3.900182 2.590438 1.483726 17 C 5.908344 5.761679 4.991183 3.821418 2.455347 18 C 6.492137 5.911001 5.304214 4.363909 2.818571 19 C 5.941280 4.987341 4.491116 3.864085 2.422901 20 C 4.984055 3.929959 3.168298 2.666627 1.473652 21 C 5.514696 4.809110 2.595998 1.471401 1.576114 22 C 6.628900 6.181082 3.869320 2.619494 2.689109 23 C 8.498931 8.396913 6.063801 4.791495 4.901593 24 C 8.812061 8.385773 6.017385 4.834617 4.750683 25 C 10.215646 9.658080 7.288895 6.184709 5.986770 26 C 11.294781 10.882606 8.483260 7.339627 7.202457 27 C 12.588223 12.072715 9.678439 8.584242 8.376453 28 C 12.910126 12.179146 9.842094 8.843013 8.525835 29 C 11.985295 11.104995 8.839427 7.917169 7.532878 30 C 10.620933 9.802404 7.515867 6.549919 6.205145 31 C 14.307711 13.514879 11.197275 10.235463 9.882727 32 H 1.080469 3.133794 4.463158 4.899212 5.536059 33 H 3.147857 1.079836 2.883741 4.047589 4.417638 34 H 5.199857 5.465482 4.172769 2.767811 2.221938 35 H 7.560471 6.962915 6.334098 5.356711 3.801080 36 H 5.993252 4.922232 2.756507 2.181300 2.207952 37 H 9.261954 9.314097 7.004428 5.732026 5.879291 38 H 11.216926 11.001114 8.601419 7.405136 7.374373 39 H 13.435900 13.013447 10.601793 9.482843 9.313211 40 H 12.418668 11.381285 9.209803 8.389556 7.931460 41 H 9.949255 8.987078 6.786366 5.912694 5.499369 42 H 4.146320 2.668713 1.085649 2.172398 2.890656 43 H 3.887881 3.187089 1.093252 2.118673 3.547958 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734288 4.059666 3.632840 2.647740 22 C 3.128131 4.172709 4.686537 4.607347 3.886700 23 C 4.790093 5.656443 6.386704 6.666200 6.162333 24 C 4.884396 5.635073 6.061699 6.220514 5.790646 25 C 6.137270 6.716105 6.954615 7.133762 6.849836 26 C 7.198939 7.755613 8.104172 8.401539 8.147762 27 C 8.404994 8.861045 9.076148 9.369946 9.205044 28 C 8.695369 9.062620 9.054628 9.247700 9.157083 29 C 7.845736 8.196811 8.046700 8.117370 8.028873 30 C 6.539433 6.989687 6.936597 6.983384 6.796720 31 C 10.057221 10.353777 10.262225 10.457858 10.434463 32 H 5.712772 6.406088 7.117445 6.712089 5.850012 33 H 5.494574 6.094560 5.990100 4.894992 3.895448 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302622 2.190177 1.088156 2.157921 3.323708 36 H 3.480819 4.386717 4.374295 3.697513 2.720654 37 H 5.621170 6.436078 7.254282 7.636089 7.173252 38 H 7.241308 7.862742 8.394081 8.766210 8.459494 39 H 9.260167 9.711763 9.997808 10.355093 10.196879 40 H 8.343339 8.613641 8.285697 8.266428 8.245428 41 H 5.996394 6.431563 6.234617 6.137984 5.939598 42 H 4.294286 5.224988 5.239454 4.222163 2.925569 43 H 4.685454 5.878161 6.282430 5.517267 4.194772 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215524 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398127 31 C 8.819408 7.723128 6.626440 5.705139 4.230783 32 H 6.348454 7.350291 9.046747 9.484218 10.919363 33 H 5.014044 6.459855 8.786275 8.610976 9.787368 34 H 2.967348 3.102843 4.351239 4.743632 6.085975 35 H 4.877095 5.313058 6.774175 6.362272 7.073289 36 H 1.084869 2.121853 4.471039 3.898648 4.925911 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729307 2.737258 2.159375 39 H 8.227112 6.870857 5.071102 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402081 41 H 4.447613 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151782 6.481431 6.206882 7.345980 43 H 3.050941 4.061709 6.028463 6.063838 7.327076 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932468 13.255540 13.655730 12.788393 11.412784 33 H 11.072750 12.192588 12.176351 11.025960 9.778853 34 H 7.005906 8.283875 8.744321 8.033670 6.708576 35 H 8.162963 9.021245 8.927970 7.947627 6.963097 36 H 6.255234 7.311934 7.287582 6.188069 4.900783 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622667 9.728001 9.736702 8.631417 7.368771 43 H 8.446311 9.647051 9.872798 8.940164 7.632222 31 32 33 34 35 31 C 0.000000 32 H 15.068107 0.000000 33 H 13.463366 4.162533 0.000000 34 H 10.136944 5.622693 6.053732 0.000000 35 H 10.050596 8.158418 6.985637 4.186688 0.000000 36 H 8.601249 6.922401 4.898861 3.975934 5.120999 37 H 6.633198 9.729433 9.759406 5.055997 7.586256 38 H 4.580809 11.775664 11.291989 6.888632 8.508667 39 H 2.671459 14.060663 13.174292 9.059595 9.921036 40 H 2.672927 13.270488 11.201632 8.650109 8.128456 41 H 4.597317 10.792752 8.889350 6.311465 6.307759 42 H 11.037727 5.196473 2.577771 4.780637 6.213934 43 H 11.225252 4.789990 3.559145 4.774577 7.292866 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619225 2.249336 0.000000 39 H 8.315912 4.701401 2.453659 0.000000 40 H 6.497787 6.335630 4.948827 4.293529 0.000000 41 H 4.081660 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872142 10.704103 8.879230 43 H 3.184672 6.905687 8.508983 10.529431 9.356864 41 42 43 41 H 0.000000 42 H 6.531897 0.000000 43 H 6.980841 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183503 0.0636779 0.0615113 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2410533849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000071 0.000035 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 318. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2850 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2149 1799. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000746 0.000000056 -0.000000121 2 9 0.000000080 0.000001082 -0.000000161 3 9 0.000000501 -0.000000214 0.000000327 4 8 -0.000000294 -0.000000071 -0.000000145 5 1 -0.000000487 0.000000025 0.000000029 6 7 0.000000296 -0.000000293 0.000000042 7 7 -0.000000151 -0.000000439 0.000000144 8 7 -0.000000110 -0.000000720 -0.000000353 9 7 -0.000000198 0.000000019 0.000000025 10 7 -0.000000165 0.000000140 0.000000041 11 6 -0.000000053 -0.000000088 0.000000342 12 6 0.000000432 -0.000000666 0.000000361 13 6 0.000000116 -0.000000617 0.000000365 14 6 0.000000010 -0.000000475 -0.000000120 15 6 0.000000208 0.000000240 0.000000141 16 6 0.000000227 0.000000447 -0.000000063 17 6 0.000000517 0.000000888 -0.000000138 18 6 0.000000764 0.000000651 0.000000072 19 6 0.000000985 0.000000567 0.000000120 20 6 0.000000866 -0.000000011 0.000000082 21 6 0.000000076 -0.000000147 -0.000000148 22 6 -0.000000057 -0.000000145 -0.000000067 23 6 -0.000000660 0.000000177 -0.000000213 24 6 -0.000000354 -0.000000037 -0.000000092 25 6 -0.000000216 0.000000103 -0.000000084 26 6 -0.000000600 0.000000108 -0.000000268 27 6 -0.000000566 0.000000197 -0.000000118 28 6 -0.000000241 0.000000017 -0.000000045 29 6 0.000000121 0.000000037 0.000000087 30 6 0.000000122 -0.000000158 -0.000000023 31 6 0.000000071 0.000000034 -0.000000061 32 1 -0.000000257 -0.000000120 0.000000004 33 1 0.000000629 -0.000000723 0.000000297 34 1 -0.000000203 0.000000568 -0.000000129 35 1 0.000000896 0.000000999 0.000000097 36 1 0.000000213 -0.000000398 0.000000151 37 1 -0.000000951 0.000000292 -0.000000364 38 1 -0.000000855 0.000000261 -0.000000283 39 1 -0.000000724 0.000000254 -0.000000257 40 1 0.000000362 -0.000000120 0.000000114 41 1 0.000000249 -0.000000125 0.000000086 42 1 0.000000284 -0.000000778 0.000000198 43 1 -0.000000136 -0.000000818 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001082 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000095 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 90 91 161 DE= 5.68D-11 DEPred=-4.20D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00056 0.00271 0.00349 0.00572 0.00866 Eigenvalues --- 0.01282 0.01538 0.01623 0.01672 0.01830 Eigenvalues --- 0.01905 0.01969 0.02040 0.02080 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02200 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02405 Eigenvalues --- 0.02475 0.02554 0.02587 0.02633 0.02845 Eigenvalues --- 0.02941 0.03855 0.04410 0.05274 0.05719 Eigenvalues --- 0.05870 0.05933 0.06591 0.06715 0.07578 Eigenvalues --- 0.08189 0.08468 0.09289 0.10448 0.12293 Eigenvalues --- 0.13180 0.14441 0.15745 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16017 0.16061 0.16064 Eigenvalues --- 0.16391 0.17871 0.19458 0.20607 0.21129 Eigenvalues --- 0.22031 0.22590 0.22713 0.23006 0.23953 Eigenvalues --- 0.24034 0.24202 0.24441 0.24520 0.24988 Eigenvalues --- 0.25109 0.25852 0.26367 0.27092 0.28371 Eigenvalues --- 0.29510 0.30525 0.30816 0.31976 0.32813 Eigenvalues --- 0.33217 0.34378 0.34770 0.34965 0.35148 Eigenvalues --- 0.35301 0.35373 0.35389 0.35452 0.35470 Eigenvalues --- 0.35485 0.35649 0.35703 0.35779 0.35889 Eigenvalues --- 0.36001 0.36241 0.37504 0.41082 0.42556 Eigenvalues --- 0.42736 0.43318 0.45612 0.46122 0.46900 Eigenvalues --- 0.46965 0.48202 0.49045 0.49186 0.49827 Eigenvalues --- 0.51387 0.51732 0.52388 0.53240 0.54363 Eigenvalues --- 0.54706 0.56697 0.57511 0.59553 0.61114 Eigenvalues --- 0.64886 0.69788 1.32605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.65234122D-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= 5.63140646D-04 Quartic linear search produced a step of -0.80796. Iteration 1 RMS(Cart)= 0.00005312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 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2.09386 0.00000 0.00000 -0.00000 0.00000 2.09386 A7 2.28285 -0.00000 -0.00000 0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 -0.00000 0.00000 1.99987 A10 2.15777 -0.00000 -0.00000 0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 -0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 -0.00000 0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 -0.00000 0.00000 2.14496 A15 1.93325 -0.00000 -0.00000 0.00000 -0.00000 1.93325 A16 1.88727 0.00000 -0.00000 0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96939 -0.00000 -0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 -0.00000 -0.00000 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0.00000 -0.04784 D40 -2.56730 0.00000 0.00000 0.00000 0.00001 -2.56729 D41 2.45172 -0.00000 0.00000 -0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09724 -0.00000 -0.00001 -0.00000 -0.00001 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 -0.00000 -0.00001 -0.00000 -0.00001 -2.35270 D46 0.21415 0.00000 -0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00001 0.00001 -2.87674 D48 0.27800 -0.00000 0.00000 0.00001 0.00001 0.27801 D49 -0.28584 -0.00000 0.00000 0.00001 0.00001 -0.28584 D50 2.86891 0.00000 0.00001 0.00001 0.00001 2.86892 D51 2.28571 -0.00000 0.00000 0.00001 0.00001 2.28572 D52 -0.84273 0.00000 0.00001 0.00001 0.00002 -0.84271 D53 0.08182 -0.00000 -0.00000 -0.00001 -0.00002 0.08180 D54 3.06644 0.00000 -0.00000 -0.00001 -0.00001 3.06642 D55 -2.46765 -0.00000 -0.00000 -0.00001 -0.00001 -2.46766 D56 0.51697 0.00000 -0.00000 -0.00001 -0.00001 0.51696 D57 1.25108 0.00000 -0.00000 -0.00001 -0.00002 1.25107 D58 -2.04749 0.00000 -0.00000 -0.00001 -0.00001 -2.04750 D59 -0.19821 0.00000 -0.00000 -0.00000 -0.00001 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 -0.00000 0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03764 D63 3.13711 0.00000 0.00000 -0.00000 0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92829 -0.00000 -0.00000 -0.00000 -0.00001 2.92828 D67 -2.83188 -0.00000 -0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 -0.00000 -0.00001 0.50987 D69 0.50106 0.00000 -0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 -0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 -0.00000 0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 -0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00001 2.73280 D74 -0.24571 0.00000 0.00000 0.00000 0.00001 -0.24571 D75 -0.12205 0.00000 0.00004 0.00001 0.00005 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0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.198790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674435 5.298322 7.287590 2 9 0 -1.138050 7.910602 3.752475 3 9 0 3.818707 9.714056 3.890316 4 8 0 3.131780 5.688418 4.876420 5 1 0 3.392917 5.428576 3.966922 6 7 0 5.361998 7.361405 0.982701 7 7 0 4.546637 5.968696 2.548564 8 7 0 5.013000 7.103278 3.124363 9 7 0 2.002961 7.549958 8.467923 10 7 0 -0.396949 9.351706 15.462532 11 6 0 4.776038 6.175420 1.265677 12 6 0 5.488613 7.918867 2.171545 13 6 0 4.923094 7.276419 4.564227 14 6 0 3.513662 7.003134 5.051567 15 6 0 2.371913 8.053209 4.904689 16 6 0 1.031611 7.535126 4.535066 17 6 0 0.075984 8.370251 4.094183 18 6 0 0.272294 9.802976 4.216025 19 6 0 1.549448 10.217256 4.189910 20 6 0 2.586985 9.407348 4.364597 21 6 0 3.010217 7.632035 6.282845 22 6 0 2.259045 6.940575 7.350213 23 6 0 1.041832 5.497506 8.870149 24 6 0 1.310589 6.747812 9.347475 25 6 0 0.937081 7.290387 10.666670 26 6 0 0.276734 6.508457 11.620265 27 6 0 -0.068619 7.033699 12.852570 28 6 0 0.244917 8.362051 13.155124 29 6 0 0.905532 9.152214 12.211228 30 6 0 1.246186 8.617261 10.980702 31 6 0 -0.110376 8.910294 14.432074 32 1 0 4.511018 5.444722 0.515171 33 1 0 5.902963 8.892655 2.386248 34 1 0 0.828065 6.477943 4.636217 35 1 0 -0.575440 10.420239 4.506571 36 1 0 3.610395 8.438032 6.691621 37 1 0 0.516760 4.688284 9.354609 38 1 0 0.028943 5.475486 11.404452 39 1 0 -0.579898 6.420411 13.585477 40 1 0 1.148325 10.182091 12.446440 41 1 0 1.757857 9.222423 10.243088 42 1 0 5.251702 8.282814 4.804687 43 1 0 5.584092 6.553586 5.049811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218345 0.000000 3 F 5.969764 5.276447 0.000000 4 O 2.844252 4.942955 4.201194 0.000000 5 H 3.741254 5.170696 4.307262 0.981273 0.000000 6 N 7.589866 7.086882 4.046102 4.788925 4.064319 7 N 5.581874 6.126668 4.044491 2.738483 1.906447 8 N 5.633502 6.235520 2.971394 2.934369 2.477742 9 N 2.563391 5.677276 5.379102 4.199816 5.166357 10 N 9.356827 11.821651 12.321495 11.744674 12.724114 11 C 6.830277 6.646162 4.508566 3.997277 3.125304 12 C 6.898487 6.812640 2.994238 4.224442 3.717105 13 C 4.677965 6.148056 2.759692 2.414129 2.472396 14 C 3.359901 4.914221 2.964905 1.380213 1.915794 15 C 3.708651 3.696995 2.424991 2.484035 2.968258 16 C 3.604567 2.336849 3.596018 2.817367 3.214981 17 C 4.710588 1.342356 3.981878 4.140291 4.435278 18 C 5.629602 2.405208 3.562448 5.053945 5.379192 19 C 5.814392 3.568563 2.343609 4.846178 5.136103 20 C 5.124522 4.060890 1.355048 3.793311 4.079008 21 C 2.870547 4.867083 3.273020 2.402177 3.219502 22 C 1.744329 5.042314 4.700599 2.906753 3.875366 23 C 1.715912 6.063456 7.091479 4.511563 5.438197 24 C 2.544903 6.217068 6.698496 4.942609 5.918346 25 C 3.991265 7.245477 7.752221 6.396093 7.374557 26 C 4.710633 8.116018 9.086999 7.369070 8.333690 27 C 6.084305 9.204584 10.130035 8.698925 9.670232 28 C 6.771846 9.514526 10.021804 9.166200 10.145848 29 C 6.299675 8.790241 8.834016 8.411509 9.381959 30 C 4.983756 7.644031 7.621968 7.028218 7.998080 31 C 8.202166 10.775404 11.278847 10.592572 11.572157 32 H 7.343929 6.962232 5.486175 4.580630 3.628360 33 H 7.404244 7.239258 2.698341 4.914015 4.560560 34 H 3.022850 2.588267 4.469088 2.447069 2.850893 35 H 6.247403 2.680199 4.492994 6.022491 6.399670 36 H 3.736428 5.609322 3.085278 3.329325 4.065477 37 H 2.446410 6.671254 8.125253 5.281361 6.152030 38 H 4.437069 8.114457 9.422846 7.231054 8.163049 39 H 6.782660 9.960930 11.144145 9.495264 10.453879 40 H 7.123322 9.272120 8.975370 9.023990 9.976789 41 H 4.913297 7.227393 6.696754 6.570995 7.513784 42 H 5.279094 6.486495 2.222162 3.351134 3.507650 43 H 4.676405 6.979382 3.801261 2.606226 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633964 6.149267 0.000000 10 N 15.709624 14.235672 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882708 12.303768 14 C 4.483345 2.898642 2.443801 3.775277 11.366479 15 C 4.980080 3.824388 3.323744 3.617460 10.991848 16 C 5.603724 4.330738 4.245943 4.051062 11.169166 17 C 6.216192 5.305011 5.188439 4.849301 11.420432 18 C 6.505439 5.979309 5.563666 5.113701 11.275436 19 C 5.742614 5.452286 4.777912 5.061773 11.472125 20 C 4.829473 4.354601 3.568259 4.541835 11.492219 21 C 5.804795 4.367166 3.777133 2.407461 9.941464 22 C 7.095818 5.406798 5.046638 1.298538 8.870038 23 C 9.184215 7.243488 7.166780 2.301763 7.770744 24 C 9.314497 7.569955 7.249919 1.377109 6.862206 25 C 10.647263 8.982172 8.575228 2.457228 5.387853 26 C 11.821388 10.040875 9.745070 3.741904 4.827103 27 C 13.057288 11.340518 10.975687 4.876791 3.506117 28 C 13.242118 11.693248 11.177446 5.071496 2.591436 29 C 12.212572 10.805532 10.180401 4.217098 3.508166 30 C 10.884720 9.434449 8.843252 2.833003 4.829710 31 C 14.602451 13.098037 12.545064 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210375 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889418 4.294811 4.493376 4.148682 11.268019 35 H 7.551642 7.062981 6.644049 5.529826 11.009391 36 H 6.067867 4.913155 4.058842 2.554950 9.686201 37 H 10.035475 8.012590 8.053840 3.344276 7.738804 38 H 11.857954 9.953872 9.800531 4.101632 5.628009 39 H 13.965012 12.177802 11.881992 5.842636 3.485583 40 H 12.535096 11.281364 10.550636 4.846352 3.489157 41 H 10.109797 8.807368 8.109437 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950827 12.109477 43 H 4.152503 2.770315 2.082224 5.049826 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075742 3.610198 1.516141 0.000000 15 C 4.748507 4.147522 2.688464 1.558147 0.000000 16 C 5.153488 5.059481 3.900181 2.590437 1.483725 17 C 5.908320 5.761669 4.991180 3.821416 2.455347 18 C 6.492105 5.910985 5.304212 4.363910 2.818571 19 C 5.941251 4.987324 4.491115 3.864088 2.422903 20 C 4.984037 3.929949 3.168299 2.666628 1.473652 21 C 5.514692 4.809106 2.595998 1.471400 1.576113 22 C 6.628899 6.181082 3.869324 2.619494 2.689104 23 C 8.498933 8.396913 6.063802 4.791495 4.901592 24 C 8.812062 8.385775 6.017398 4.834619 4.750665 25 C 10.215646 9.658084 7.288917 6.184712 5.986741 26 C 11.294784 10.882612 8.483283 7.339632 7.202430 27 C 12.588226 12.072723 9.678467 8.584248 8.376419 28 C 12.910127 12.179153 9.842126 8.843019 8.525794 29 C 11.985292 11.105000 8.839459 7.917173 7.532835 30 C 10.620931 9.802407 7.515894 6.549923 6.205107 31 C 14.307711 13.514887 11.197311 10.235469 9.882683 32 H 1.080469 3.133793 4.463158 4.899210 5.536049 33 H 3.147857 1.079836 2.883739 4.047589 4.417638 34 H 5.199861 5.465490 4.172770 2.767810 2.221938 35 H 7.560437 6.962897 6.334098 5.356714 3.801082 36 H 5.993247 4.922227 2.756506 2.181299 2.207951 37 H 9.261957 9.314096 7.004426 5.732025 5.879294 38 H 11.216933 11.001122 8.601439 7.405141 7.374353 39 H 13.435906 13.013456 10.601822 9.482848 9.313179 40 H 12.418663 11.381290 9.209837 8.389561 7.931413 41 H 9.949249 8.987080 6.786392 5.912697 5.499329 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887883 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641781 3.734291 4.059674 3.632849 2.647742 22 C 3.128121 4.172704 4.686540 4.607351 3.886698 23 C 4.790088 5.656445 6.386715 6.666210 6.162334 24 C 4.884360 5.635036 6.061672 6.220496 5.790629 25 C 6.137215 6.716039 6.954558 7.133722 6.849805 26 C 7.198885 7.755546 8.104113 8.401498 8.147732 27 C 8.404928 8.860960 9.076069 9.369891 9.205005 28 C 8.695292 9.062519 9.054530 9.247630 9.157035 29 C 7.845658 8.196709 8.046599 8.117296 8.028823 30 C 6.539364 6.989602 6.936515 6.983324 6.796677 31 C 10.057136 10.353664 10.262114 10.457777 10.434410 32 H 5.712758 6.406057 7.117406 6.712055 5.849991 33 H 5.494576 6.094557 5.990091 4.894982 3.895444 34 H 1.081341 2.107192 3.397247 3.834325 3.427681 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386723 4.374307 3.697526 2.720658 37 H 5.621172 6.436089 7.254301 7.636104 7.173257 38 H 7.241265 7.862691 8.394038 8.766181 8.459472 39 H 9.260102 9.711680 9.997730 10.355039 10.196841 40 H 8.343255 8.613529 8.285584 8.266344 8.245372 41 H 5.996325 6.431479 6.234535 6.137922 5.939554 42 H 4.294286 5.224989 5.239457 4.222168 2.925573 43 H 4.685452 5.878159 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348449 7.350289 9.046750 9.484217 10.919361 33 H 5.014041 6.459853 8.786273 8.610977 9.787372 34 H 2.967339 3.102822 4.351221 4.743586 6.085911 35 H 4.877107 5.313066 6.774192 6.362246 7.073226 36 H 1.084869 2.121855 4.471040 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402081 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762737 4.151783 6.481429 6.206893 7.346000 43 H 3.050944 4.061718 6.028467 6.063866 7.327121 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932468 13.255539 13.655725 12.788384 11.412777 33 H 11.072756 12.192596 12.176359 11.025966 9.778858 34 H 7.005842 8.283801 8.744238 8.033587 6.708502 35 H 8.162897 9.021154 8.927855 7.947510 6.963004 36 H 6.255245 7.311948 7.287598 6.188086 4.900799 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728027 9.736733 8.631448 7.368797 43 H 8.446358 9.647108 9.872864 8.940229 7.632277 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136854 5.622696 6.053741 0.000000 35 H 10.050464 8.158376 6.985627 4.186686 0.000000 36 H 8.601267 6.922395 4.898855 3.975927 5.121016 37 H 6.633198 9.729437 9.759404 5.055987 7.586283 38 H 4.580809 11.775668 11.291995 6.888578 8.508621 39 H 2.671459 14.060665 13.174301 9.059521 9.920947 40 H 2.672927 13.270477 11.201638 8.650021 8.128321 41 H 4.597317 10.792742 8.889352 6.311393 6.307667 42 H 11.037762 5.196472 2.577770 4.780638 6.213939 43 H 11.225324 4.789992 3.559142 4.774576 7.292870 36 37 38 39 40 36 H 0.000000 37 H 5.542806 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497806 6.335630 4.948827 4.293529 0.000000 41 H 4.081677 4.784154 4.286893 4.948529 2.479366 42 H 2.505693 7.486127 8.872158 10.704129 8.879265 43 H 3.184675 6.905685 8.509021 10.529488 9.356934 41 42 43 41 H 0.000000 42 H 6.531923 0.000000 43 H 6.980895 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426979016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000010 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000066 -0.000032 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2871 1787. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000810 0.000000125 -0.000000279 2 9 0.000000193 0.000001142 -0.000000195 3 9 0.000000817 -0.000000244 0.000000203 4 8 -0.000000548 -0.000000046 -0.000000082 5 1 -0.000000309 -0.000000203 -0.000000140 6 7 0.000000211 -0.000000516 0.000000161 7 7 -0.000000128 -0.000000450 0.000000028 8 7 0.000000017 -0.000000498 0.000000259 9 7 0.000000062 -0.000000155 0.000000238 10 7 -0.000000012 0.000000029 -0.000000137 11 6 -0.000000024 -0.000000204 -0.000000002 12 6 0.000000412 -0.000000544 0.000000132 13 6 0.000000010 -0.000000631 0.000000192 14 6 0.000000036 -0.000000065 -0.000000022 15 6 0.000000215 -0.000000182 -0.000000008 16 6 0.000000169 0.000000474 -0.000000024 17 6 0.000000547 0.000000840 -0.000000008 18 6 0.000000781 0.000000803 0.000000065 19 6 0.000000725 0.000000390 0.000000196 20 6 0.000000769 0.000000051 0.000000182 21 6 -0.000000085 -0.000000115 0.000000081 22 6 -0.000000152 -0.000000131 -0.000000082 23 6 -0.000000664 0.000000193 -0.000000170 24 6 -0.000000420 0.000000092 -0.000000135 25 6 -0.000000316 0.000000031 -0.000000098 26 6 -0.000000526 0.000000179 -0.000000305 27 6 -0.000000582 -0.000000091 -0.000000315 28 6 -0.000000137 0.000000022 -0.000000194 29 6 0.000000297 0.000000044 -0.000000155 30 6 0.000000077 -0.000000138 -0.000000044 31 6 -0.000000183 0.000000280 0.000000527 32 1 -0.000000213 -0.000000146 -0.000000007 33 1 0.000000610 -0.000000673 0.000000313 34 1 -0.000000143 0.000000579 -0.000000216 35 1 0.000000966 0.000000939 0.000000073 36 1 0.000000169 -0.000000275 0.000000134 37 1 -0.000000980 0.000000296 -0.000000355 38 1 -0.000000915 0.000000301 -0.000000292 39 1 -0.000000813 0.000000260 -0.000000201 40 1 0.000000430 -0.000000086 0.000000193 41 1 0.000000281 -0.000000149 0.000000140 42 1 0.000000337 -0.000000705 0.000000213 43 1 -0.000000171 -0.000000825 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001142 RMS 0.000000390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000086 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 90 91 162 DE= -7.46D-11 DEPred=-3.20D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00067 0.00258 0.00356 0.00565 0.00868 Eigenvalues --- 0.01281 0.01537 0.01628 0.01668 0.01830 Eigenvalues --- 0.01905 0.01977 0.02044 0.02080 0.02112 Eigenvalues --- 0.02126 0.02170 0.02181 0.02200 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02310 0.02404 Eigenvalues --- 0.02467 0.02552 0.02587 0.02636 0.02874 Eigenvalues --- 0.02939 0.03849 0.04426 0.05270 0.05712 Eigenvalues --- 0.05867 0.05928 0.06582 0.06715 0.07583 Eigenvalues --- 0.08188 0.08477 0.09289 0.10450 0.12298 Eigenvalues --- 0.13180 0.14462 0.15777 0.15796 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16404 0.17871 0.19464 0.20711 0.21128 Eigenvalues --- 0.22040 0.22589 0.22693 0.23013 0.23955 Eigenvalues --- 0.24062 0.24204 0.24451 0.24531 0.24989 Eigenvalues --- 0.25108 0.25853 0.26385 0.27091 0.28371 Eigenvalues --- 0.29499 0.30592 0.30813 0.31993 0.32811 Eigenvalues --- 0.33234 0.34379 0.34779 0.34971 0.35152 Eigenvalues --- 0.35318 0.35373 0.35406 0.35453 0.35474 Eigenvalues --- 0.35492 0.35651 0.35716 0.35776 0.35891 Eigenvalues --- 0.36006 0.36243 0.37513 0.41097 0.42563 Eigenvalues --- 0.42736 0.43524 0.45516 0.46123 0.46889 Eigenvalues --- 0.46916 0.48176 0.49014 0.49159 0.49868 Eigenvalues --- 0.51384 0.51722 0.52386 0.53264 0.54450 Eigenvalues --- 0.54742 0.56731 0.57564 0.59565 0.61361 Eigenvalues --- 0.64893 0.69782 1.32736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.71072646D-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: 0.10647 0.89353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 2.50910 R32 2.79120 0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A3 1.79625 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000009 0.000004 NO Predicted change in Energy=-1.952475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674429 5.298326 7.287586 2 9 0 -1.138052 7.910598 3.752487 3 9 0 3.818701 9.714056 3.890309 4 8 0 3.131786 5.688417 4.876421 5 1 0 3.392925 5.428574 3.966924 6 7 0 5.361992 7.361407 0.982698 7 7 0 4.546640 5.968695 2.548564 8 7 0 5.013002 7.103279 3.124361 9 7 0 2.002973 7.549954 8.467926 10 7 0 -0.396967 9.351713 15.462523 11 6 0 4.776037 6.175420 1.265676 12 6 0 5.488609 7.918870 2.171541 13 6 0 4.923097 7.276422 4.564225 14 6 0 3.513666 7.003134 5.051567 15 6 0 2.371915 8.053206 4.904688 16 6 0 1.031613 7.535121 4.535066 17 6 0 0.075983 8.370247 4.094192 18 6 0 0.272291 9.802971 4.216040 19 6 0 1.549443 10.217253 4.189919 20 6 0 2.586982 9.407346 4.364598 21 6 0 3.010220 7.632035 6.282844 22 6 0 2.259050 6.940573 7.350213 23 6 0 1.041829 5.497508 8.870146 24 6 0 1.310596 6.747811 9.347476 25 6 0 0.937088 7.290385 10.666671 26 6 0 0.276729 6.508460 11.620261 27 6 0 -0.068629 7.033703 12.852564 28 6 0 0.244915 8.362053 13.155121 29 6 0 0.905542 9.152211 12.211231 30 6 0 1.246201 8.617257 10.980706 31 6 0 -0.110386 8.910299 14.432068 32 1 0 4.511016 5.444722 0.515171 33 1 0 5.902956 8.892659 2.386243 34 1 0 0.828070 6.477937 4.636213 35 1 0 -0.575443 10.420233 4.506593 36 1 0 3.610394 8.438035 6.691619 37 1 0 0.516751 4.688288 9.354603 38 1 0 0.028930 5.475491 11.404445 39 1 0 -0.579919 6.420419 13.585467 40 1 0 1.148341 10.182087 12.446445 41 1 0 1.757881 9.222416 10.243096 42 1 0 5.251702 8.282818 4.804683 43 1 0 5.584098 6.553591 5.049810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218327 0.000000 3 F 5.969764 5.276445 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170705 4.307263 0.981273 0.000000 6 N 7.589864 7.086884 4.046098 4.788924 4.064317 7 N 5.581875 6.126675 4.044491 2.738482 1.906446 8 N 5.633504 6.235525 2.971395 2.934369 2.477741 9 N 2.563391 5.677276 5.379107 4.199815 5.166356 10 N 9.356828 11.821631 12.321497 11.744675 12.724115 11 C 6.830276 6.646166 4.508562 3.997275 3.125303 12 C 6.898487 6.812642 2.994235 4.224441 3.717104 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708646 3.696996 2.424991 2.484034 2.968258 16 C 3.604557 2.336849 3.596016 2.817368 3.214984 17 C 4.710573 1.342356 3.981876 4.140293 4.435284 18 C 5.629585 2.405208 3.562448 5.053946 5.379198 19 C 5.814379 3.568563 2.343609 4.846179 5.136108 20 C 5.124516 4.060889 1.355047 3.793311 4.079010 21 C 2.870548 4.867080 3.273023 2.402177 3.219502 22 C 1.744329 5.042310 4.700602 2.906753 3.875366 23 C 1.715912 6.063441 7.091480 4.511564 5.438198 24 C 2.544903 6.217062 6.698499 4.942609 5.918346 25 C 3.991264 7.245469 7.752224 6.396093 7.374557 26 C 4.710633 8.116001 9.087001 7.369071 8.333691 27 C 6.084305 9.204564 10.130037 8.698926 9.670232 28 C 6.771846 9.514512 10.021807 9.166201 10.145848 29 C 6.299674 8.790235 8.834020 8.411508 9.381958 30 C 4.983756 7.644029 7.621973 7.028217 7.998079 31 C 8.202167 10.775386 11.278849 10.592573 11.572158 32 H 7.343926 6.962236 5.486171 4.580629 3.628358 33 H 7.404245 7.239259 2.698337 4.914014 4.560558 34 H 3.022844 2.588267 4.469085 2.447070 2.850894 35 H 6.247381 2.680200 4.492994 6.022491 6.399675 36 H 3.736431 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671234 8.125253 5.281362 6.152031 38 H 4.437069 8.114435 9.422847 7.231055 8.163050 39 H 6.782660 9.960905 11.144146 9.495265 10.453880 40 H 7.123322 9.272117 8.975374 9.023989 9.976789 41 H 4.913297 7.227399 6.696760 6.570994 7.513783 42 H 5.279099 6.486496 2.222165 3.351134 3.507649 43 H 4.676414 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149266 0.000000 10 N 15.709623 14.235673 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303771 14 C 4.483343 2.898641 2.443800 3.775277 11.366480 15 C 4.980076 3.824387 3.323742 3.617464 10.991847 16 C 5.603720 4.330739 4.245943 4.051067 11.169161 17 C 6.216192 5.305016 5.188443 4.849301 11.420416 18 C 6.505443 5.979316 5.563672 5.113696 11.275412 19 C 5.742617 5.452292 4.777916 5.061770 11.472108 20 C 4.829471 4.354602 3.568260 4.541836 11.492214 21 C 5.804793 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406797 5.046638 1.298538 8.870039 23 C 9.184213 7.243488 7.166782 2.301763 7.770744 24 C 9.314496 7.569955 7.249919 1.377109 6.862206 25 C 10.647261 8.982172 8.575228 2.457228 5.387853 26 C 11.821386 10.040875 9.745071 3.741904 4.827104 27 C 13.057287 11.340519 10.975688 4.876792 3.506118 28 C 13.242117 11.693249 11.177447 5.071496 2.591436 29 C 12.212570 10.805531 10.180400 4.217098 3.508166 30 C 10.884717 9.434448 8.843250 2.833003 4.829711 31 C 14.602450 13.098038 12.545065 6.472080 1.157070 32 H 2.148586 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348442 14.522013 34 H 5.889409 4.294808 4.493374 4.148692 11.268021 35 H 7.551648 7.062988 6.644054 5.529818 11.009358 36 H 6.067866 4.913156 4.058843 2.554948 9.686202 37 H 10.035473 8.012591 8.053842 3.344276 7.738805 38 H 11.857952 9.953873 9.800533 4.101632 5.628009 39 H 13.965012 12.177803 11.881994 5.842637 3.485584 40 H 12.535094 11.281363 10.550635 4.846352 3.489158 41 H 10.109794 8.807366 8.109435 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950826 12.109481 43 H 4.152505 2.770316 2.082225 5.049823 12.329932 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610196 1.516141 0.000000 15 C 4.748504 4.147519 2.688463 1.558146 0.000000 16 C 5.153485 5.059478 3.900182 2.590438 1.483725 17 C 5.908322 5.761670 4.991182 3.821418 2.455346 18 C 6.492111 5.910988 5.304213 4.363910 2.818570 19 C 5.941255 4.987328 4.491117 3.864087 2.422902 20 C 4.984037 3.929948 3.168299 2.666629 1.473652 21 C 5.514691 4.809105 2.595999 1.471400 1.576113 22 C 6.628897 6.181080 3.869324 2.619494 2.689105 23 C 8.498932 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385774 6.017398 4.834620 4.750665 25 C 10.215644 9.658083 7.288917 6.184713 5.986742 26 C 11.294783 10.882612 8.483286 7.339633 7.202428 27 C 12.588225 12.072723 9.678470 8.584249 8.376417 28 C 12.910125 12.179153 9.842127 8.843019 8.525794 29 C 11.985290 11.104998 8.839458 7.917173 7.532837 30 C 10.620928 9.802405 7.515892 6.549923 6.205109 31 C 14.307710 13.514887 11.197313 10.235470 9.882682 32 H 1.080469 3.133793 4.463157 4.899208 5.536045 33 H 3.147857 1.079836 2.883739 4.047587 4.417635 34 H 5.199854 5.465484 4.172770 2.767811 2.221938 35 H 7.560444 6.962902 6.334098 5.356713 3.801081 36 H 5.993246 4.922227 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732027 5.879290 38 H 11.216932 11.001122 8.601443 7.405143 7.374349 39 H 13.435904 13.013457 10.601826 9.482850 9.313175 40 H 12.418661 11.381288 9.209834 8.389560 7.931416 41 H 9.949247 8.987077 6.786387 5.912695 5.499335 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128121 4.172700 4.686532 4.607345 3.886697 23 C 4.790082 5.656432 6.386698 6.666198 6.162329 24 C 4.884361 5.635030 6.061660 6.220488 5.790628 25 C 6.137215 6.716032 6.954545 7.133712 6.849804 26 C 7.198880 7.755532 8.104093 8.401484 8.147728 27 C 8.404922 8.860945 9.076046 9.369875 9.205000 28 C 8.695289 9.062508 9.054511 9.247616 9.157031 29 C 7.845660 8.196704 8.046588 8.117288 8.028822 30 C 6.539369 6.989600 6.936508 6.983318 6.796678 31 C 10.057133 10.353650 10.262093 10.457761 10.434405 32 H 5.712754 6.406060 7.117412 6.712059 5.849990 33 H 5.494573 6.094557 5.990093 4.894984 3.895442 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374298 3.697518 2.720655 37 H 5.621163 6.436072 7.254280 7.636090 7.173250 38 H 7.241258 7.862673 8.394015 8.766165 8.459466 39 H 9.260094 9.711660 9.997704 10.355020 10.196834 40 H 8.343259 8.613527 8.285576 8.266337 8.245372 41 H 5.996334 6.431484 6.234535 6.137922 5.939558 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046748 9.484215 10.919358 33 H 5.014040 6.459852 8.786274 8.610976 9.787371 34 H 2.967342 3.102827 4.351221 4.743592 6.085917 35 H 4.877099 5.313055 6.774170 6.362230 7.073207 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050944 4.061718 6.028473 6.063867 7.327121 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655723 12.788382 11.412774 33 H 11.072756 12.192597 12.176359 11.025965 9.778856 34 H 7.005843 8.283801 8.744241 8.033594 6.708511 35 H 8.162869 9.021123 8.927829 7.947492 6.962991 36 H 6.255246 7.311949 7.287598 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728031 9.736735 8.631448 7.368796 43 H 8.446362 9.647113 9.872866 8.940227 7.632274 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463376 4.162532 0.000000 34 H 10.136857 5.622687 6.053736 0.000000 35 H 10.050434 8.158383 6.985629 4.186687 0.000000 36 H 8.601267 6.922395 4.898856 3.975929 5.121003 37 H 6.633199 9.729434 9.759405 5.055983 7.586255 38 H 4.580810 11.775666 11.291996 6.888576 8.508589 39 H 2.671459 14.060662 13.174303 9.059519 9.920911 40 H 2.672927 13.270474 11.201636 8.650030 8.128308 41 H 4.597318 10.792740 8.889349 6.311406 6.307664 42 H 11.037765 5.196471 2.577769 4.780638 6.213937 43 H 11.225328 4.789994 3.559143 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497803 6.335631 4.948827 4.293529 0.000000 41 H 4.081672 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872163 10.704134 8.879263 43 H 3.184678 6.905694 8.509029 10.529496 9.356929 41 42 43 41 H 0.000000 42 H 6.531919 0.000000 43 H 6.980887 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183535 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430589518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3217 1147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 0.000000116 -0.000000272 2 9 0.000000416 0.000001227 -0.000000164 3 9 0.000000874 -0.000000255 0.000000224 4 8 -0.000000458 -0.000000175 -0.000000128 5 1 -0.000000433 -0.000000114 -0.000000055 6 7 0.000000294 -0.000000466 0.000000210 7 7 -0.000000238 -0.000000250 -0.000000068 8 7 0.000000196 -0.000000395 0.000000358 9 7 -0.000000095 -0.000000124 -0.000000091 10 7 0.000000083 -0.000000003 -0.000000135 11 6 -0.000000123 -0.000000485 -0.000000099 12 6 0.000000391 -0.000000541 0.000000216 13 6 0.000000081 -0.000000556 0.000000002 14 6 -0.000000108 -0.000000205 0.000000146 15 6 0.000000348 0.000000045 -0.000000046 16 6 0.000000056 0.000000535 -0.000000079 17 6 0.000000218 0.000000697 -0.000000012 18 6 0.000000788 0.000000769 0.000000012 19 6 0.000000941 0.000000305 0.000000183 20 6 0.000000560 0.000000149 0.000000229 21 6 -0.000000005 -0.000000223 0.000000190 22 6 -0.000000287 -0.000000008 0.000000007 23 6 -0.000000700 0.000000166 -0.000000268 24 6 -0.000000390 0.000000126 -0.000000114 25 6 -0.000000358 0.000000041 -0.000000085 26 6 -0.000000550 0.000000211 -0.000000151 27 6 -0.000000478 0.000000140 -0.000000209 28 6 -0.000000099 0.000000063 -0.000000103 29 6 0.000000125 -0.000000076 -0.000000004 30 6 -0.000000019 -0.000000005 0.000000057 31 6 -0.000000205 0.000000125 0.000000097 32 1 -0.000000210 -0.000000196 -0.000000053 33 1 0.000000632 -0.000000702 0.000000338 34 1 -0.000000165 0.000000534 -0.000000177 35 1 0.000000944 0.000000929 0.000000043 36 1 0.000000277 -0.000000387 0.000000160 37 1 -0.000000954 0.000000259 -0.000000288 38 1 -0.000000853 0.000000248 -0.000000280 39 1 -0.000000725 0.000000263 -0.000000244 40 1 0.000000405 -0.000000148 0.000000154 41 1 0.000000265 -0.000000150 0.000000113 42 1 0.000000342 -0.000000667 0.000000269 43 1 -0.000000211 -0.000000819 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000045 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 90 91 163 DE= -9.09D-13 DEPred=-1.95D-11 R= 4.66D-02 Trust test= 4.66D-02 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00056 0.00271 0.00349 0.00572 0.00868 Eigenvalues --- 0.01282 0.01537 0.01623 0.01671 0.01830 Eigenvalues --- 0.01905 0.01966 0.02040 0.02080 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02474 0.02553 0.02588 0.02633 0.02844 Eigenvalues --- 0.02939 0.03854 0.04410 0.05275 0.05715 Eigenvalues --- 0.05870 0.05930 0.06587 0.06711 0.07578 Eigenvalues --- 0.08189 0.08468 0.09289 0.10450 0.12295 Eigenvalues --- 0.13178 0.14442 0.15748 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16392 0.17874 0.19459 0.20621 0.21129 Eigenvalues --- 0.22032 0.22591 0.22707 0.23007 0.23954 Eigenvalues --- 0.24037 0.24204 0.24443 0.24521 0.24988 Eigenvalues --- 0.25108 0.25851 0.26349 0.27093 0.28370 Eigenvalues --- 0.29510 0.30513 0.30816 0.31976 0.32815 Eigenvalues --- 0.33217 0.34378 0.34766 0.34963 0.35149 Eigenvalues --- 0.35300 0.35373 0.35391 0.35452 0.35470 Eigenvalues --- 0.35485 0.35648 0.35705 0.35777 0.35889 Eigenvalues --- 0.36001 0.36242 0.37476 0.41079 0.42558 Eigenvalues --- 0.42736 0.43318 0.45591 0.46122 0.46897 Eigenvalues --- 0.46949 0.48196 0.49043 0.49161 0.49824 Eigenvalues --- 0.51383 0.51733 0.52387 0.53250 0.54365 Eigenvalues --- 0.54709 0.56697 0.57520 0.59554 0.61131 Eigenvalues --- 0.64884 0.69723 1.32623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.59877785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83213 0.16787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000012 0.000004 NO Predicted change in Energy=-2.403510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674414 5.298333 7.287581 2 9 0 -1.138053 7.910593 3.752467 3 9 0 3.818698 9.714057 3.890302 4 8 0 3.131784 5.688421 4.876424 5 1 0 3.392927 5.428575 3.966929 6 7 0 5.362007 7.361399 0.982706 7 7 0 4.546646 5.968694 2.548572 8 7 0 5.013005 7.103280 3.124368 9 7 0 2.002962 7.549960 8.467924 10 7 0 -0.396935 9.351699 15.462540 11 6 0 4.776050 6.175414 1.265685 12 6 0 5.488617 7.918866 2.171548 13 6 0 4.923093 7.276427 4.564231 14 6 0 3.513661 7.003138 5.051568 15 6 0 2.371910 8.053208 4.904682 16 6 0 1.031610 7.535121 4.535056 17 6 0 0.075980 8.370244 4.094177 18 6 0 0.272286 9.802970 4.216022 19 6 0 1.549438 10.217252 4.189906 20 6 0 2.586978 9.407348 4.364589 21 6 0 3.010210 7.632041 6.282842 22 6 0 2.259038 6.940580 7.350210 23 6 0 1.041816 5.497515 8.870142 24 6 0 1.310585 6.747816 9.347473 25 6 0 0.937082 7.290387 10.666672 26 6 0 0.276729 6.508459 11.620263 27 6 0 -0.068621 7.033699 12.852569 28 6 0 0.244926 8.362047 13.155129 29 6 0 0.905549 9.152208 12.211237 30 6 0 1.246199 8.617258 10.980709 31 6 0 -0.110364 8.910288 14.432081 32 1 0 4.511033 5.444712 0.515181 33 1 0 5.902964 8.892656 2.386248 34 1 0 0.828068 6.477936 4.636203 35 1 0 -0.575449 10.420231 4.506572 36 1 0 3.610381 8.438043 6.691618 37 1 0 0.516738 4.688294 9.354598 38 1 0 0.028929 5.475491 11.404445 39 1 0 -0.579906 6.420413 13.585473 40 1 0 1.148351 10.182082 12.446454 41 1 0 1.757876 9.222418 10.243097 42 1 0 5.251697 8.282823 4.804688 43 1 0 5.584093 6.553598 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844252 4.942958 4.201194 0.000000 5 H 3.741253 5.170705 4.307262 0.981273 0.000000 6 N 7.589864 7.086888 4.046100 4.788924 4.064317 7 N 5.581872 6.126675 4.044489 2.738482 1.906445 8 N 5.633503 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677285 5.379110 4.199814 5.166355 10 N 9.356828 11.821668 12.321508 11.744672 12.724112 11 C 6.830274 6.646168 4.508562 3.997275 3.125303 12 C 6.898487 6.812645 2.994237 4.224442 3.717104 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817368 3.214984 17 C 4.710569 1.342356 3.981876 4.140293 4.435285 18 C 5.629581 2.405208 3.562448 5.053946 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124514 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042312 4.700604 2.906752 3.875365 23 C 1.715912 6.063445 7.091481 4.511562 5.438196 24 C 2.544903 6.217071 6.698502 4.942607 5.918345 25 C 3.991265 7.245486 7.752229 6.396091 7.374556 26 C 4.710633 8.116021 9.087006 7.369068 8.333688 27 C 6.084305 9.204590 10.130044 8.698923 9.670229 28 C 6.771846 9.514541 10.021816 9.166198 10.145846 29 C 6.299675 8.790262 8.834029 8.411506 9.381957 30 C 4.983756 7.644051 7.621980 7.028216 7.998078 31 C 8.202167 10.775420 11.278859 10.592570 11.572156 32 H 7.343924 6.962238 5.486171 4.580629 3.628358 33 H 7.404245 7.239263 2.698341 4.914015 4.560559 34 H 3.022841 2.588267 4.469084 2.447069 2.850893 35 H 6.247378 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671238 8.125254 5.281360 6.152029 38 H 4.437069 8.114452 9.422851 7.231051 8.163046 39 H 6.782660 9.960933 11.144153 9.495262 10.453877 40 H 7.123322 9.272147 8.975385 9.023988 9.976788 41 H 4.913297 7.227418 6.696768 6.570993 7.513783 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676414 6.979385 3.801263 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235669 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303763 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980078 3.824386 3.323743 3.617468 10.991858 16 C 5.603723 4.330738 4.245944 4.051073 11.169181 17 C 6.216197 5.305016 5.188444 4.849309 11.420446 18 C 6.505449 5.979316 5.563672 5.113704 11.275446 19 C 5.742622 5.452291 4.777917 5.061776 11.472133 20 C 4.829475 4.354602 3.568261 4.541841 11.492230 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243486 7.166780 2.301763 7.770744 24 C 9.314496 7.569952 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821387 10.040872 9.745068 3.741904 4.827104 27 C 13.057288 11.340515 10.975685 4.876792 3.506118 28 C 13.242119 11.693245 11.177443 5.071496 2.591436 29 C 12.212573 10.805529 10.180398 4.217098 3.508166 30 C 10.884720 9.434446 8.843249 2.833003 4.829710 31 C 14.602452 13.098035 12.545061 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889411 4.294806 4.493373 4.148698 11.268039 35 H 7.551653 7.062988 6.644055 5.529826 11.009399 36 H 6.067869 4.913156 4.058844 2.554946 9.686198 37 H 10.035472 8.012588 8.053840 3.344276 7.738805 38 H 11.857952 9.953868 9.800530 4.101632 5.628009 39 H 13.965012 12.177799 11.881990 5.842637 3.485584 40 H 12.535098 11.281361 10.550633 4.846352 3.489158 41 H 10.109798 8.807365 8.109434 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109474 43 H 4.152504 2.770316 2.082224 5.049818 12.329915 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748505 4.147522 2.688463 1.558146 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483726 17 C 5.908325 5.761674 4.991182 3.821418 2.455346 18 C 6.492114 5.910993 5.304213 4.363910 2.818571 19 C 5.941258 4.987332 4.491116 3.864086 2.422902 20 C 4.984039 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869323 2.619494 2.689105 23 C 8.498930 8.396913 6.063803 4.791495 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750669 25 C 10.215644 9.658084 7.288913 6.184712 5.986748 26 C 11.294782 10.882612 8.483281 7.339631 7.202434 27 C 12.588224 12.072723 9.678464 8.584247 8.376425 28 C 12.910125 12.179153 9.842121 8.843018 8.525803 29 C 11.985291 11.105000 8.839453 7.917172 7.532846 30 C 10.620930 9.802407 7.515888 6.549922 6.205117 31 C 14.307710 13.514888 11.197306 10.235468 9.882692 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199854 5.465485 4.172769 2.767811 2.221938 35 H 7.560447 6.962906 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004428 5.732026 5.879290 38 H 11.216929 11.001121 8.601438 7.405141 7.374354 39 H 13.435903 13.013456 10.601820 9.482848 9.313183 40 H 12.418663 11.381290 9.209829 8.389560 7.931427 41 H 9.949249 8.987079 6.786384 5.912695 5.499343 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734288 4.059668 3.632843 2.647741 22 C 3.128123 4.172702 4.686533 4.607346 3.886697 23 C 4.790085 5.656435 6.386701 6.666199 6.162331 24 C 4.884367 5.635038 6.061669 6.220494 5.790632 25 C 6.137226 6.716046 6.954560 7.133724 6.849811 26 C 7.198891 7.755547 8.104110 8.401496 8.147736 27 C 8.404936 8.860965 9.076069 9.369891 9.205010 28 C 8.695306 9.062531 9.054537 9.247636 9.157044 29 C 7.845675 8.196726 8.046613 8.117307 8.028834 30 C 6.539382 6.989618 6.936527 6.983334 6.796688 31 C 10.057152 10.353678 10.262123 10.457785 10.434419 32 H 5.712756 6.406063 7.117415 6.712062 5.849992 33 H 5.494577 6.094562 5.990098 4.894989 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697517 2.720655 37 H 5.621165 6.436075 7.254283 7.636091 7.173252 38 H 7.241267 7.862686 8.394028 8.766175 8.459472 39 H 9.260109 9.711681 9.997727 10.355037 10.196844 40 H 8.343276 8.613552 8.285604 8.266359 8.245386 41 H 5.996347 6.431501 6.234553 6.137937 5.939568 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919359 33 H 5.014043 6.459854 8.786275 8.610978 9.787372 34 H 2.967343 3.102829 4.351224 4.743598 6.085927 35 H 4.877098 5.313056 6.774173 6.362239 7.073224 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931402 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729307 2.737258 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050944 4.061717 6.028470 6.063861 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655724 12.788384 11.412776 33 H 11.072757 12.192597 12.176360 11.025967 9.778858 34 H 7.005854 8.283815 8.744257 8.033609 6.708523 35 H 8.162889 9.021150 8.927860 7.947522 6.963014 36 H 6.255244 7.311946 7.287595 6.188082 4.900794 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728026 9.736729 8.631443 7.368792 43 H 8.446352 9.647101 9.872853 8.940215 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136874 5.622687 6.053738 0.000000 35 H 10.050471 8.158387 6.985635 4.186687 0.000000 36 H 8.601264 6.922396 4.898859 3.975930 5.121003 37 H 6.633199 9.729432 9.759405 5.055986 7.586259 38 H 4.580810 11.775664 11.291996 6.888586 8.508606 39 H 2.671459 14.060661 13.174303 9.059533 9.920938 40 H 2.672927 13.270477 11.201639 8.650046 8.128341 41 H 4.597318 10.792742 8.889352 6.311417 6.307685 42 H 11.037758 5.196472 2.577770 4.780638 6.213937 43 H 11.225313 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497800 6.335630 4.948827 4.293529 0.000000 41 H 4.081670 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872159 10.704128 8.879258 43 H 3.184677 6.905690 8.509020 10.529483 9.356917 41 42 43 41 H 0.000000 42 H 6.531916 0.000000 43 H 6.980879 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426886620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1172 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 1220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000706 0.000000088 -0.000000133 2 9 0.000000244 0.000001163 -0.000000153 3 9 0.000000810 -0.000000213 0.000000258 4 8 -0.000000403 -0.000000105 -0.000000060 5 1 -0.000000430 -0.000000147 -0.000000141 6 7 0.000000235 -0.000000434 0.000000165 7 7 -0.000000176 -0.000000367 0.000000014 8 7 0.000000111 -0.000000535 0.000000106 9 7 -0.000000126 -0.000000029 0.000000054 10 7 -0.000000091 0.000000113 0.000000017 11 6 -0.000000069 -0.000000263 0.000000092 12 6 0.000000385 -0.000000573 0.000000209 13 6 0.000000037 -0.000000615 0.000000165 14 6 -0.000000041 -0.000000145 -0.000000000 15 6 0.000000227 0.000000027 0.000000031 16 6 0.000000125 0.000000515 -0.000000087 17 6 0.000000472 0.000000832 -0.000000088 18 6 0.000000791 0.000000726 0.000000132 19 6 0.000000824 0.000000433 0.000000170 20 6 0.000000640 0.000000012 0.000000131 21 6 0.000000088 -0.000000177 -0.000000005 22 6 -0.000000183 -0.000000086 -0.000000093 23 6 -0.000000701 0.000000173 -0.000000218 24 6 -0.000000384 -0.000000024 -0.000000110 25 6 -0.000000276 0.000000046 -0.000000089 26 6 -0.000000590 0.000000167 -0.000000194 27 6 -0.000000509 0.000000248 -0.000000145 28 6 -0.000000189 0.000000080 -0.000000009 29 6 0.000000076 -0.000000068 0.000000112 30 6 0.000000072 -0.000000071 0.000000041 31 6 0.000000023 -0.000000033 -0.000000206 32 1 -0.000000238 -0.000000154 -0.000000015 33 1 0.000000647 -0.000000695 0.000000329 34 1 -0.000000175 0.000000563 -0.000000164 35 1 0.000000956 0.000000943 0.000000047 36 1 0.000000259 -0.000000385 0.000000158 37 1 -0.000000953 0.000000293 -0.000000331 38 1 -0.000000857 0.000000256 -0.000000289 39 1 -0.000000726 0.000000268 -0.000000277 40 1 0.000000387 -0.000000150 0.000000121 41 1 0.000000267 -0.000000135 0.000000094 42 1 0.000000315 -0.000000714 0.000000232 43 1 -0.000000167 -0.000000823 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000377 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 0.000000048 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 90 91 164 DE= -3.73D-11 DEPred=-2.40D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00058 0.00273 0.00347 0.00582 0.00866 Eigenvalues --- 0.01282 0.01538 0.01622 0.01672 0.01830 Eigenvalues --- 0.01905 0.01975 0.02041 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02406 Eigenvalues --- 0.02476 0.02554 0.02587 0.02632 0.02861 Eigenvalues --- 0.02952 0.03854 0.04413 0.05273 0.05718 Eigenvalues --- 0.05868 0.05935 0.06591 0.06715 0.07577 Eigenvalues --- 0.08189 0.08465 0.09289 0.10451 0.12294 Eigenvalues --- 0.13177 0.14438 0.15742 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16389 0.17869 0.19460 0.20597 0.21130 Eigenvalues --- 0.22030 0.22591 0.22708 0.23007 0.23953 Eigenvalues --- 0.24030 0.24203 0.24436 0.24520 0.24987 Eigenvalues --- 0.25108 0.25851 0.26347 0.27092 0.28369 Eigenvalues --- 0.29506 0.30490 0.30817 0.31968 0.32811 Eigenvalues --- 0.33214 0.34378 0.34757 0.34960 0.35144 Eigenvalues --- 0.35295 0.35373 0.35385 0.35452 0.35469 Eigenvalues --- 0.35485 0.35648 0.35703 0.35779 0.35889 Eigenvalues --- 0.36001 0.36241 0.37464 0.41078 0.42555 Eigenvalues --- 0.42736 0.43265 0.45590 0.46121 0.46901 Eigenvalues --- 0.46962 0.48198 0.49040 0.49163 0.49808 Eigenvalues --- 0.51383 0.51728 0.52387 0.53220 0.54310 Eigenvalues --- 0.54706 0.56682 0.57513 0.59552 0.61096 Eigenvalues --- 0.64886 0.69714 1.32599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.08091925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.77257570D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 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2.45172 -0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 -0.00001 -0.00001 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 -0.00000 -0.00000 -2.87675 D48 0.27800 0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 -0.00000 -0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08181 -0.00000 0.00000 0.00000 0.00000 0.08181 D54 3.06643 0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51696 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 0.00002 0.00002 -0.12200 D76 2.99480 0.00000 0.00000 0.00002 0.00002 2.99482 D77 1.21134 0.00000 0.00000 0.00002 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-0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000029 0.000004 NO Predicted change in Energy=-1.074732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674457 5.298314 7.287595 2 9 0 -1.138052 7.910601 3.752521 3 9 0 3.818704 9.714055 3.890311 4 8 0 3.131794 5.688413 4.876419 5 1 0 3.392925 5.428573 3.966920 6 7 0 5.361971 7.361414 0.982685 7 7 0 4.546628 5.968699 2.548552 8 7 0 5.012997 7.103280 3.124350 9 7 0 2.002985 7.549949 8.467928 10 7 0 -0.397008 9.351731 15.462500 11 6 0 4.776015 6.175428 1.265663 12 6 0 5.488599 7.918873 2.171530 13 6 0 4.923102 7.276418 4.564216 14 6 0 3.513675 7.003129 5.051566 15 6 0 2.371924 8.053202 4.904696 16 6 0 1.031619 7.535119 4.535082 17 6 0 0.075986 8.370248 4.094218 18 6 0 0.272296 9.802972 4.216070 19 6 0 1.549449 10.217253 4.189941 20 6 0 2.586989 9.407344 4.364608 21 6 0 3.010236 7.632028 6.282848 22 6 0 2.259069 6.940566 7.350218 23 6 0 1.041852 5.497499 8.870153 24 6 0 1.310610 6.747805 9.347479 25 6 0 0.937092 7.290383 10.666670 26 6 0 0.276721 6.508463 11.620255 27 6 0 -0.068647 7.033711 12.852552 28 6 0 0.244897 8.362060 13.155109 29 6 0 0.905536 9.152214 12.211223 30 6 0 1.246206 8.617255 10.980704 31 6 0 -0.110417 8.910311 14.432050 32 1 0 4.510987 5.444733 0.515158 33 1 0 5.902950 8.892660 2.386231 34 1 0 0.828076 6.477935 4.636226 35 1 0 -0.575434 10.420232 4.506632 36 1 0 3.610413 8.438027 6.691621 37 1 0 0.516778 4.688278 9.354611 38 1 0 0.028921 5.475494 11.404439 39 1 0 -0.579947 6.420430 13.585452 40 1 0 1.148336 10.182089 12.446437 41 1 0 1.757895 9.222411 10.243097 42 1 0 5.251710 8.282813 4.804674 43 1 0 5.584107 6.553585 5.049793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218333 0.000000 3 F 5.969766 5.276445 0.000000 4 O 2.844253 4.942960 4.201196 0.000000 5 H 3.741255 5.170705 4.307263 0.981273 0.000000 6 N 7.589864 7.086882 4.046094 4.788924 4.064317 7 N 5.581873 6.126672 4.044487 2.738481 1.906445 8 N 5.633503 6.235525 2.971393 2.934369 2.477741 9 N 2.563391 5.677257 5.379105 4.199816 5.166357 10 N 9.356828 11.821574 12.321488 11.744677 12.724116 11 C 6.830275 6.646163 4.508558 3.997275 3.125303 12 C 6.898487 6.812643 2.994233 4.224441 3.717105 13 C 4.677969 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708649 3.696995 2.424991 2.484034 2.968257 16 C 3.604562 2.336849 3.596016 2.817369 3.214983 17 C 4.710578 1.342356 3.981876 4.140294 4.435284 18 C 5.629588 2.405208 3.562448 5.053947 5.379198 19 C 5.814382 3.568563 2.343610 4.846179 5.136107 20 C 5.124519 4.060889 1.355047 3.793311 4.079009 21 C 2.870548 4.867079 3.273025 2.402177 3.219501 22 C 1.744329 5.042304 4.700603 2.906753 3.875366 23 C 1.715912 6.063432 7.091480 4.511564 5.438198 24 C 2.544903 6.217041 6.698497 4.942610 5.918347 25 C 3.991265 7.245436 7.752220 6.396094 7.374558 26 C 4.710633 8.115961 9.086997 7.369073 8.333693 27 C 6.084305 9.204517 10.130031 8.698928 9.670234 28 C 6.771847 9.514464 10.021800 9.166203 10.145850 29 C 6.299674 8.790194 8.834014 8.411509 9.381959 30 C 4.983756 7.643996 7.621968 7.028218 7.998079 31 C 8.202167 10.775333 11.278842 10.592575 11.572159 32 H 7.343925 6.962231 5.486166 4.580628 3.628358 33 H 7.404245 7.239261 2.698337 4.914014 4.560559 34 H 3.022850 2.588267 4.469085 2.447070 2.850892 35 H 6.247384 2.680200 4.492994 6.022491 6.399675 36 H 3.736429 5.609315 3.085283 3.329325 4.065478 37 H 2.446410 6.671226 8.125253 5.281362 6.152031 38 H 4.437069 8.114396 9.422843 7.231058 8.163052 39 H 6.782661 9.960855 11.144140 9.495268 10.453883 40 H 7.123322 9.272077 8.975368 9.023990 9.976789 41 H 4.913297 7.227373 6.696756 6.570994 7.513783 42 H 5.279098 6.486496 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633964 6.149269 0.000000 10 N 15.709623 14.235676 13.658464 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206264 14.606277 13 C 3.609320 2.432028 1.453021 4.882712 12.303784 14 C 4.483342 2.898640 2.443800 3.775278 11.366482 15 C 4.980072 3.824383 3.323740 3.617458 10.991833 16 C 5.603717 4.330734 4.245941 4.051056 11.169133 17 C 6.216190 5.305013 5.188442 4.849284 11.420371 18 C 6.505442 5.979312 5.563671 5.113677 11.275362 19 C 5.742615 5.452288 4.777915 5.061756 11.472071 20 C 4.829468 4.354599 3.568259 4.541829 11.492194 21 C 5.804792 4.367164 3.777133 2.407461 9.941464 22 C 7.095815 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243488 7.166783 2.301763 7.770744 24 C 9.314495 7.569955 7.249922 1.377109 6.862206 25 C 10.647261 8.982173 8.575232 2.457228 5.387853 26 C 11.821387 10.040878 9.745076 3.741904 4.827104 27 C 13.057288 11.340522 10.975695 4.876792 3.506118 28 C 13.242117 11.693251 11.177452 5.071496 2.591436 29 C 12.212569 10.805532 10.180404 4.217097 3.508166 30 C 10.884716 9.434448 8.843253 2.833002 4.829710 31 C 14.602450 13.098041 12.545071 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210369 33 H 2.146465 3.227306 2.130426 7.348444 14.522018 34 H 5.889406 4.294803 4.493372 4.148682 11.267996 35 H 7.551646 7.062985 6.644053 5.529795 11.009295 36 H 6.067866 4.913155 4.058844 2.554951 9.686206 37 H 10.035473 8.012591 8.053843 3.344276 7.738805 38 H 11.857954 9.953876 9.800539 4.101632 5.628009 39 H 13.965013 12.177807 11.882002 5.842637 3.485584 40 H 12.535092 11.281364 10.550639 4.846352 3.489157 41 H 10.109792 8.807365 8.109436 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950831 12.109494 43 H 4.152505 2.770317 2.082225 5.049833 12.329956 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610196 1.516141 0.000000 15 C 4.748499 4.147517 2.688463 1.558146 0.000000 16 C 5.153480 5.059477 3.900182 2.590438 1.483725 17 C 5.908319 5.761670 4.991182 3.821418 2.455346 18 C 6.492107 5.910988 5.304213 4.363910 2.818570 19 C 5.941252 4.987327 4.491116 3.864087 2.422902 20 C 4.984032 3.929947 3.168299 2.666629 1.473652 21 C 5.514689 4.809105 2.595999 1.471400 1.576113 22 C 6.628896 6.181081 3.869326 2.619495 2.689103 23 C 8.498931 8.396914 6.063807 4.791497 4.901588 24 C 8.812059 8.385776 6.017403 4.834621 4.750660 25 C 10.215644 9.658086 7.288925 6.184714 5.986734 26 C 11.294783 10.882616 8.483296 7.339635 7.202419 27 C 12.588225 12.072727 9.678481 8.584251 8.376406 28 C 12.910125 12.179156 9.842138 8.843021 8.525782 29 C 11.985289 11.105001 8.839467 7.917174 7.532826 30 C 10.620927 9.802407 7.515899 6.549923 6.205101 31 C 14.307709 13.514891 11.197325 10.235471 9.882669 32 H 1.080469 3.133793 4.463158 4.899206 5.536040 33 H 3.147857 1.079836 2.883739 4.047588 4.417635 34 H 5.199849 5.465483 4.172769 2.767811 2.221938 35 H 7.560440 6.962902 6.334097 5.356712 3.801080 36 H 5.993246 4.922228 2.756509 2.181300 2.207951 37 H 9.261955 9.314097 7.004432 5.732027 5.879289 38 H 11.216933 11.001127 8.601453 7.405145 7.374341 39 H 13.435905 13.013462 10.601838 9.482853 9.313164 40 H 12.418659 11.381289 9.209843 8.389561 7.931405 41 H 9.949244 8.987077 6.786392 5.912695 5.499328 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734286 4.059666 3.632843 2.647741 22 C 3.128118 4.172695 4.686526 4.607341 3.886695 23 C 4.790078 5.656425 6.386690 6.666192 6.162327 24 C 4.884349 5.635013 6.061642 6.220475 5.790621 25 C 6.137198 6.716006 6.954516 7.133692 6.849793 26 C 7.198860 7.755500 8.104059 8.401460 8.147715 27 C 8.404899 8.860907 9.076006 9.369846 9.204984 28 C 8.695265 9.062469 9.054469 9.247586 9.157015 29 C 7.845638 8.196670 8.046550 8.117260 8.028807 30 C 6.539351 6.989572 6.936476 6.983295 6.796666 31 C 10.057106 10.353608 10.262045 10.457727 10.434387 32 H 5.712749 6.406055 7.117407 6.712054 5.849985 33 H 5.494573 6.094558 5.990095 4.894985 3.895443 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386716 4.374295 3.697516 2.720655 37 H 5.621160 6.436066 7.254273 7.636085 7.173249 38 H 7.241238 7.862642 8.393983 8.766143 8.459455 39 H 9.260069 9.711620 9.997661 10.354990 10.196818 40 H 8.343238 8.613493 8.285537 8.266309 8.245357 41 H 5.996321 6.431462 6.234509 6.137903 5.939547 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509338 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348445 7.350285 9.046746 9.484213 10.919356 33 H 5.014041 6.459853 8.786275 8.610979 9.787374 34 H 2.967342 3.102824 4.351217 4.743582 6.085902 35 H 4.877095 5.313047 6.774159 6.362207 7.073171 36 H 1.084869 2.121856 4.471041 3.898657 4.925926 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151786 6.481435 6.206899 7.346008 43 H 3.050946 4.061722 6.028478 6.063877 7.327136 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255534 13.655720 12.788378 11.412771 33 H 11.072761 12.192602 12.176364 11.025968 9.778858 34 H 7.005825 8.283780 8.744220 8.033576 6.708496 35 H 8.162827 9.021072 8.927775 7.947444 6.962952 36 H 6.255250 7.311954 7.287603 6.188088 4.900799 37 H 2.916135 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622701 9.728042 9.736746 8.631457 7.368803 43 H 8.446381 9.647135 9.872887 8.940245 7.632288 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136833 5.622681 6.053736 0.000000 35 H 10.050374 8.158378 6.985631 4.186686 0.000000 36 H 8.601271 6.922394 4.898857 3.975928 5.120999 37 H 6.633199 9.729433 9.759406 5.055981 7.586246 38 H 4.580810 11.775665 11.292002 6.888558 8.508549 39 H 2.671459 14.060660 13.174309 9.059497 9.920857 40 H 2.672927 13.270470 11.201639 8.650012 8.128259 41 H 4.597317 10.792736 8.889350 6.311395 6.307632 42 H 11.037777 5.196472 2.577769 4.780638 6.213937 43 H 11.225351 4.789995 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619240 2.249335 0.000000 39 H 8.315931 4.701401 2.453659 0.000000 40 H 6.497806 6.335631 4.948827 4.293529 0.000000 41 H 4.081674 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872173 10.704147 8.879272 43 H 3.184680 6.905697 8.509048 10.529519 9.356947 41 42 43 41 H 0.000000 42 H 6.531924 0.000000 43 H 6.980897 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183545 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2437919879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000038 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2580 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000599 0.000000191 -0.000000345 2 9 0.000000293 0.000001170 -0.000000233 3 9 0.000000814 -0.000000237 0.000000246 4 8 -0.000000461 -0.000000134 -0.000000094 5 1 -0.000000407 -0.000000116 -0.000000067 6 7 0.000000370 -0.000000547 0.000000263 7 7 -0.000000267 -0.000000310 -0.000000045 8 7 0.000000138 -0.000000394 0.000000321 9 7 -0.000000014 -0.000000202 -0.000000147 10 7 0.000000168 -0.000000061 -0.000000128 11 6 0.000000009 -0.000000367 -0.000000093 12 6 0.000000312 -0.000000525 0.000000115 13 6 0.000000012 -0.000000551 0.000000093 14 6 -0.000000122 -0.000000298 0.000000147 15 6 0.000000244 0.000000156 0.000000043 16 6 0.000000111 0.000000503 -0.000000024 17 6 0.000000368 0.000000697 0.000000014 18 6 0.000000791 0.000000815 -0.000000074 19 6 0.000000982 0.000000254 0.000000163 20 6 0.000000593 0.000000121 0.000000254 21 6 0.000000025 -0.000000205 0.000000189 22 6 -0.000000275 0.000000012 0.000000014 23 6 -0.000000749 0.000000144 -0.000000245 24 6 -0.000000368 0.000000219 -0.000000094 25 6 -0.000000377 0.000000071 -0.000000107 26 6 -0.000000550 0.000000194 -0.000000224 27 6 -0.000000494 -0.000000049 -0.000000230 28 6 -0.000000057 0.000000030 -0.000000154 29 6 0.000000225 0.000000015 -0.000000138 30 6 -0.000000027 -0.000000043 -0.000000018 31 6 -0.000000322 0.000000292 0.000000387 32 1 -0.000000182 -0.000000197 -0.000000022 33 1 0.000000628 -0.000000716 0.000000335 34 1 -0.000000167 0.000000557 -0.000000181 35 1 0.000000906 0.000000967 0.000000040 36 1 0.000000228 -0.000000409 0.000000134 37 1 -0.000000982 0.000000228 -0.000000282 38 1 -0.000000858 0.000000245 -0.000000278 39 1 -0.000000712 0.000000239 -0.000000189 40 1 0.000000412 -0.000000115 0.000000179 41 1 0.000000224 -0.000000145 0.000000113 42 1 0.000000337 -0.000000685 0.000000248 43 1 -0.000000202 -0.000000814 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000383 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 0.000000122 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 90 91 165 DE= 7.46D-11 DEPred=-1.07D-11 R=-6.94D+00 Trust test=-6.94D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00051 0.00270 0.00359 0.00563 0.00874 Eigenvalues --- 0.01281 0.01536 0.01622 0.01670 0.01829 Eigenvalues --- 0.01905 0.01953 0.02039 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02198 0.02214 Eigenvalues --- 0.02225 0.02234 0.02273 0.02302 0.02407 Eigenvalues --- 0.02472 0.02552 0.02591 0.02634 0.02816 Eigenvalues --- 0.02931 0.03854 0.04404 0.05279 0.05712 Eigenvalues --- 0.05875 0.05926 0.06586 0.06706 0.07577 Eigenvalues --- 0.08190 0.08465 0.09289 0.10448 0.12296 Eigenvalues --- 0.13177 0.14438 0.15742 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16391 0.17886 0.19457 0.20625 0.21127 Eigenvalues --- 0.22030 0.22589 0.22708 0.23006 0.23955 Eigenvalues --- 0.24038 0.24206 0.24454 0.24519 0.24987 Eigenvalues --- 0.25108 0.25850 0.26335 0.27093 0.28370 Eigenvalues --- 0.29517 0.30518 0.30821 0.31982 0.32816 Eigenvalues --- 0.33214 0.34379 0.34778 0.34966 0.35152 Eigenvalues --- 0.35300 0.35373 0.35392 0.35451 0.35470 Eigenvalues --- 0.35485 0.35647 0.35703 0.35775 0.35890 Eigenvalues --- 0.36001 0.36241 0.37502 0.41076 0.42561 Eigenvalues --- 0.42736 0.43291 0.45618 0.46122 0.46893 Eigenvalues --- 0.46955 0.48202 0.49050 0.49168 0.49836 Eigenvalues --- 0.51385 0.51743 0.52388 0.53303 0.54395 Eigenvalues --- 0.54708 0.56754 0.57514 0.59551 0.61102 Eigenvalues --- 0.64884 0.69728 1.32615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.56786853D-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: 0.12578 0.87422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 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0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.156444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674441 5.298320 7.287589 2 9 0 -1.138052 7.910606 3.752505 3 9 0 3.818706 9.714055 3.890310 4 8 0 3.131788 5.688415 4.876419 5 1 0 3.392923 5.428573 3.966921 6 7 0 5.361981 7.361408 0.982691 7 7 0 4.546633 5.968695 2.548558 8 7 0 5.012999 7.103277 3.124355 9 7 0 2.002979 7.549951 8.467927 10 7 0 -0.396990 9.351722 15.462510 11 6 0 4.776024 6.175423 1.265669 12 6 0 5.488604 7.918869 2.171535 13 6 0 4.923100 7.276418 4.564220 14 6 0 3.513670 7.003131 5.051566 15 6 0 2.371921 8.053205 4.904692 16 6 0 1.031617 7.535123 4.535074 17 6 0 0.075986 8.370252 4.094206 18 6 0 0.272297 9.802976 4.216057 19 6 0 1.549451 10.217255 4.189932 20 6 0 2.586989 9.407346 4.364604 21 6 0 3.010229 7.632031 6.282846 22 6 0 2.259059 6.940569 7.350215 23 6 0 1.041839 5.497504 8.870149 24 6 0 1.310602 6.747808 9.347477 25 6 0 0.937089 7.290384 10.666670 26 6 0 0.276736 6.508457 11.620262 27 6 0 -0.068628 7.033703 12.852562 28 6 0 0.244904 8.362056 13.155115 29 6 0 0.905527 9.152216 12.211222 30 6 0 1.246192 8.617259 10.980701 31 6 0 -0.110403 8.910305 14.432058 32 1 0 4.510998 5.444726 0.515164 33 1 0 5.902954 8.892656 2.386237 34 1 0 0.828072 6.477939 4.636219 35 1 0 -0.575434 10.420238 4.506616 36 1 0 3.610406 8.438029 6.691621 37 1 0 0.516761 4.688284 9.354606 38 1 0 0.028946 5.475485 11.404450 39 1 0 -0.579914 6.420418 13.585467 40 1 0 1.148318 10.182094 12.446433 41 1 0 1.757869 9.222419 10.243088 42 1 0 5.251708 8.282812 4.804679 43 1 0 5.584101 6.553585 5.049801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218330 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589863 7.086883 4.046096 4.788923 4.064317 7 N 5.581873 6.126675 4.044489 2.738482 1.906445 8 N 5.633503 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677266 5.379106 4.199816 5.166357 10 N 9.356827 11.821599 12.321493 11.744676 12.724115 11 C 6.830274 6.646165 4.508560 3.997275 3.125302 12 C 6.898487 6.812643 2.994234 4.224441 3.717104 13 C 4.677969 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708647 3.696995 2.424991 2.484034 2.968257 16 C 3.604560 2.336849 3.596016 2.817369 3.214984 17 C 4.710575 1.342356 3.981876 4.140294 4.435285 18 C 5.629586 2.405208 3.562448 5.053946 5.379199 19 C 5.814381 3.568563 2.343610 4.846179 5.136108 20 C 5.124518 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867079 3.273025 2.402177 3.219502 22 C 1.744329 5.042306 4.700603 2.906753 3.875366 23 C 1.715912 6.063436 7.091480 4.511564 5.438197 24 C 2.544903 6.217050 6.698498 4.942609 5.918346 25 C 3.991265 7.245451 7.752223 6.396094 7.374558 26 C 4.710633 8.115987 9.087000 7.369071 8.333691 27 C 6.084305 9.204546 10.130035 8.698926 9.670232 28 C 6.771846 9.514486 10.021805 9.166201 10.145849 29 C 6.299674 8.790205 8.834017 8.411509 9.381959 30 C 4.983756 7.644003 7.621970 7.028218 7.998079 31 C 8.202167 10.775357 11.278846 10.592574 11.572158 32 H 7.343925 6.962234 5.486169 4.580628 3.628357 33 H 7.404244 7.239259 2.698337 4.914014 4.560558 34 H 3.022847 2.588267 4.469085 2.447070 2.850893 35 H 6.247382 2.680200 4.492994 6.022490 6.399676 36 H 3.736430 5.609315 3.085283 3.329325 4.065478 37 H 2.446410 6.671229 8.125253 5.281362 6.152031 38 H 4.437069 8.114429 9.422848 7.231055 8.163050 39 H 6.782660 9.960889 11.144145 9.495266 10.453881 40 H 7.123322 9.272083 8.975370 9.023990 9.976790 41 H 4.913297 7.227370 6.696757 6.570995 7.513784 42 H 5.279098 6.486496 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633964 6.149268 0.000000 10 N 15.709623 14.235675 13.658461 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606276 13 C 3.609320 2.432028 1.453021 4.882709 12.303778 14 C 4.483342 2.898641 2.443800 3.775278 11.366481 15 C 4.980074 3.824385 3.323741 3.617461 10.991840 16 C 5.603718 4.330737 4.245942 4.051061 11.169146 17 C 6.216192 5.305015 5.188443 4.849292 11.420391 18 C 6.505443 5.979315 5.563672 5.113685 11.275384 19 C 5.742617 5.452291 4.777916 5.061762 11.472088 20 C 4.829470 4.354601 3.568260 4.541832 11.492204 21 C 5.804793 4.367165 3.777133 2.407461 9.941464 22 C 7.095815 5.406797 5.046638 1.298538 8.870038 23 C 9.184212 7.243488 7.166782 2.301763 7.770744 24 C 9.314495 7.569955 7.249920 1.377109 6.862206 25 C 10.647261 8.982172 8.575230 2.457228 5.387853 26 C 11.821386 10.040876 9.745073 3.741904 4.827104 27 C 13.057287 11.340519 10.975691 4.876792 3.506118 28 C 13.242117 11.693250 11.177450 5.071496 2.591436 29 C 12.212571 10.805533 10.180404 4.217098 3.508166 30 C 10.884717 9.434449 8.843254 2.833003 4.829710 31 C 14.602450 13.098039 12.545069 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348443 14.522017 34 H 5.889407 4.294805 4.493372 4.148687 11.268007 35 H 7.551648 7.062987 6.644054 5.529805 11.009323 36 H 6.067867 4.913156 4.058844 2.554949 9.686204 37 H 10.035472 8.012590 8.053842 3.344276 7.738804 38 H 11.857952 9.953872 9.800534 4.101632 5.628009 39 H 13.965011 12.177804 11.881996 5.842636 3.485584 40 H 12.535094 11.281365 10.550640 4.846352 3.489157 41 H 10.109794 8.807367 8.109439 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950829 12.109489 43 H 4.152505 2.770316 2.082225 5.049829 12.329945 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610196 1.516141 0.000000 15 C 4.748501 4.147518 2.688463 1.558146 0.000000 16 C 5.153482 5.059477 3.900182 2.590438 1.483725 17 C 5.908321 5.761671 4.991182 3.821418 2.455346 18 C 6.492110 5.910989 5.304213 4.363910 2.818570 19 C 5.941254 4.987328 4.491116 3.864087 2.422902 20 C 4.984035 3.929947 3.168299 2.666628 1.473652 21 C 5.514690 4.809106 2.595999 1.471400 1.576113 22 C 6.628896 6.181081 3.869325 2.619495 2.689104 23 C 8.498931 8.396913 6.063806 4.791496 4.901589 24 C 8.812059 8.385775 6.017401 4.834620 4.750663 25 C 10.215644 9.658085 7.288921 6.184713 5.986738 26 C 11.294782 10.882613 8.483289 7.339633 7.202425 27 C 12.588224 12.072725 9.678474 8.584249 8.376414 28 C 12.910125 12.179155 9.842133 8.843020 8.525788 29 C 11.985290 11.105001 8.839465 7.917174 7.532829 30 C 10.620928 9.802408 7.515898 6.549924 6.205103 31 C 14.307710 13.514890 11.197320 10.235471 9.882675 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883740 4.047588 4.417634 34 H 5.199851 5.465483 4.172769 2.767811 2.221938 35 H 7.560443 6.962902 6.334098 5.356712 3.801080 36 H 5.993247 4.922228 2.756509 2.181300 2.207951 37 H 9.261954 9.314097 7.004431 5.732027 5.879289 38 H 11.216931 11.001123 8.601444 7.405143 7.374349 39 H 13.435904 13.013459 10.601830 9.482850 9.313172 40 H 12.418661 11.381291 9.209843 8.389562 7.931408 41 H 9.949246 8.987079 6.786395 5.912697 5.499327 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647741 22 C 3.128119 4.172697 4.686528 4.607343 3.886696 23 C 4.790080 5.656428 6.386693 6.666194 6.162328 24 C 4.884355 5.635021 6.061650 6.220481 5.790625 25 C 6.137207 6.716018 6.954529 7.133702 6.849798 26 C 7.198874 7.755521 8.104081 8.401476 8.147724 27 C 8.404913 8.860930 9.076030 9.369863 9.204994 28 C 8.695277 9.062487 9.054488 9.247600 9.157023 29 C 7.845644 8.196679 8.046560 8.117268 8.028812 30 C 6.539355 6.989578 6.936483 6.983301 6.796669 31 C 10.057119 10.353627 10.262066 10.457743 10.434396 32 H 5.712752 6.406058 7.117411 6.712058 5.849988 33 H 5.494573 6.094557 5.990094 4.894985 3.895442 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720655 37 H 5.621161 6.436068 7.254276 7.636087 7.173250 38 H 7.241256 7.862668 8.394009 8.766161 8.459465 39 H 9.260087 9.711647 9.997690 10.355011 10.196829 40 H 8.343241 8.613498 8.285543 8.266314 8.245360 41 H 5.996318 6.431459 6.234507 6.137901 5.939547 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484213 10.919357 33 H 5.014040 6.459853 8.786274 8.610978 9.787373 34 H 2.967342 3.102826 4.351219 4.743587 6.085910 35 H 4.877096 5.313050 6.774164 6.362217 7.073187 36 H 1.084869 2.121855 4.471041 3.898656 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729308 2.737259 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481434 6.206897 7.346005 43 H 3.050945 4.061720 6.028475 6.063872 7.327129 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655721 12.788380 11.412772 33 H 11.072758 12.192599 12.176362 11.025969 9.778859 34 H 7.005838 8.283794 8.744230 8.033581 6.708499 35 H 8.162854 9.021102 8.927799 7.947457 6.962961 36 H 6.255247 7.311950 7.287601 6.188088 4.900799 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728035 9.736742 8.631456 7.368803 43 H 8.446368 9.647121 9.872877 8.940240 7.632285 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136844 5.622683 6.053735 0.000000 35 H 10.050401 8.158382 6.985630 4.186687 0.000000 36 H 8.601270 6.922394 4.898857 3.975929 5.121001 37 H 6.633198 9.729433 9.759405 5.055982 7.586250 38 H 4.580810 11.775665 11.291997 6.888575 8.508582 39 H 2.671459 14.060661 13.174305 9.059513 9.920893 40 H 2.672927 13.270472 11.201641 8.650015 8.128267 41 H 4.597317 10.792738 8.889353 6.311392 6.307629 42 H 11.037772 5.196472 2.577769 4.780638 6.213937 43 H 11.225341 4.789994 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249336 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497807 6.335630 4.948827 4.293529 0.000000 41 H 4.081676 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872165 10.704138 8.879272 43 H 3.184679 6.905695 8.509031 10.529502 9.356945 41 42 43 41 H 0.000000 42 H 6.531927 0.000000 43 H 6.980900 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183540 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434678380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000021 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 835. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2475 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000632 0.000000100 -0.000000219 2 9 0.000000391 0.000001202 -0.000000162 3 9 0.000000811 -0.000000255 0.000000247 4 8 -0.000000455 -0.000000156 -0.000000077 5 1 -0.000000423 -0.000000147 -0.000000121 6 7 0.000000298 -0.000000469 0.000000167 7 7 -0.000000189 -0.000000228 0.000000015 8 7 0.000000129 -0.000000486 0.000000253 9 7 -0.000000092 -0.000000063 0.000000001 10 7 0.000000029 0.000000037 -0.000000049 11 6 -0.000000080 -0.000000378 -0.000000029 12 6 0.000000349 -0.000000576 0.000000252 13 6 0.000000065 -0.000000589 0.000000044 14 6 -0.000000054 -0.000000207 0.000000097 15 6 0.000000322 0.000000088 0.000000024 16 6 0.000000073 0.000000512 -0.000000088 17 6 0.000000230 0.000000823 -0.000000057 18 6 0.000000790 0.000000724 0.000000027 19 6 0.000000905 0.000000310 0.000000185 20 6 0.000000629 0.000000163 0.000000179 21 6 0.000000068 -0.000000183 0.000000109 22 6 -0.000000267 -0.000000065 -0.000000039 23 6 -0.000000700 0.000000180 -0.000000237 24 6 -0.000000405 0.000000045 -0.000000151 25 6 -0.000000343 0.000000041 -0.000000106 26 6 -0.000000575 0.000000180 -0.000000175 27 6 -0.000000512 0.000000130 -0.000000210 28 6 -0.000000136 0.000000058 -0.000000067 29 6 0.000000143 -0.000000055 0.000000011 30 6 0.000000030 -0.000000022 0.000000023 31 6 -0.000000136 0.000000103 0.000000048 32 1 -0.000000219 -0.000000189 -0.000000049 33 1 0.000000642 -0.000000699 0.000000323 34 1 -0.000000174 0.000000495 -0.000000170 35 1 0.000000952 0.000000936 0.000000056 36 1 0.000000255 -0.000000378 0.000000158 37 1 -0.000000945 0.000000280 -0.000000314 38 1 -0.000000860 0.000000258 -0.000000291 39 1 -0.000000735 0.000000262 -0.000000249 40 1 0.000000419 -0.000000136 0.000000153 41 1 0.000000278 -0.000000149 0.000000111 42 1 0.000000328 -0.000000688 0.000000252 43 1 -0.000000204 -0.000000808 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001202 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000026 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 90 91 166 DE= -2.96D-11 DEPred=-2.16D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00059 0.00269 0.00351 0.00576 0.00867 Eigenvalues --- 0.01282 0.01538 0.01623 0.01671 0.01830 Eigenvalues --- 0.01905 0.01970 0.02041 0.02081 0.02112 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02406 Eigenvalues --- 0.02474 0.02554 0.02589 0.02634 0.02851 Eigenvalues --- 0.02944 0.03853 0.04412 0.05275 0.05715 Eigenvalues --- 0.05869 0.05932 0.06587 0.06712 0.07579 Eigenvalues --- 0.08189 0.08467 0.09288 0.10451 0.12297 Eigenvalues --- 0.13178 0.14445 0.15752 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16396 0.17879 0.19460 0.20659 0.21129 Eigenvalues --- 0.22033 0.22591 0.22703 0.23010 0.23954 Eigenvalues --- 0.24042 0.24203 0.24449 0.24521 0.24988 Eigenvalues --- 0.25108 0.25851 0.26357 0.27093 0.28370 Eigenvalues --- 0.29507 0.30532 0.30817 0.31984 0.32823 Eigenvalues --- 0.33219 0.34379 0.34770 0.34965 0.35151 Eigenvalues --- 0.35302 0.35373 0.35394 0.35452 0.35471 Eigenvalues --- 0.35487 0.35649 0.35707 0.35777 0.35890 Eigenvalues --- 0.36002 0.36242 0.37493 0.41080 0.42559 Eigenvalues --- 0.42736 0.43362 0.45597 0.46123 0.46904 Eigenvalues --- 0.46967 0.48201 0.49041 0.49163 0.49840 Eigenvalues --- 0.51387 0.51735 0.52386 0.53266 0.54409 Eigenvalues --- 0.54715 0.56713 0.57518 0.59556 0.61161 Eigenvalues --- 0.64891 0.69744 1.32640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.84098272D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75214 0.24786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 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 0.000028 0.000004 NO Predicted change in Energy=-6.070859D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674407 5.298337 7.287578 2 9 0 -1.138055 7.910588 3.752459 3 9 0 3.818693 9.714058 3.890298 4 8 0 3.131784 5.688422 4.876425 5 1 0 3.392931 5.428575 3.966931 6 7 0 5.362014 7.361396 0.982709 7 7 0 4.546652 5.968693 2.548577 8 7 0 5.013007 7.103281 3.124371 9 7 0 2.002959 7.549962 8.467923 10 7 0 -0.396922 9.351694 15.462547 11 6 0 4.776058 6.175410 1.265689 12 6 0 5.488620 7.918867 2.171550 13 6 0 4.923092 7.276431 4.564234 14 6 0 3.513659 7.003141 5.051568 15 6 0 2.371906 8.053208 4.904679 16 6 0 1.031608 7.535118 4.535051 17 6 0 0.075977 8.370241 4.094171 18 6 0 0.272281 9.802966 4.216016 19 6 0 1.549432 10.217250 4.189901 20 6 0 2.586973 9.407348 4.364585 21 6 0 3.010204 7.632045 6.282841 22 6 0 2.259033 6.940583 7.350208 23 6 0 1.041810 5.497518 8.870139 24 6 0 1.310581 6.747818 9.347472 25 6 0 0.937081 7.290388 10.666672 26 6 0 0.276723 6.508462 11.620260 27 6 0 -0.068623 7.033700 12.852568 28 6 0 0.244932 8.362045 13.155133 29 6 0 0.905560 9.152205 12.211243 30 6 0 1.246206 8.617256 10.980713 31 6 0 -0.110354 8.910285 14.432086 32 1 0 4.511044 5.444707 0.515187 33 1 0 5.902965 8.892657 2.386249 34 1 0 0.828068 6.477934 4.636197 35 1 0 -0.575455 10.420226 4.506565 36 1 0 3.610374 8.438048 6.691616 37 1 0 0.516732 4.688297 9.354596 38 1 0 0.028915 5.475496 11.404439 39 1 0 -0.579913 6.420415 13.585471 40 1 0 1.148369 10.182076 12.446463 41 1 0 1.757887 9.222415 10.243103 42 1 0 5.251693 8.282829 4.804689 43 1 0 5.584092 6.553605 5.049826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170707 4.307263 0.981273 0.000000 6 N 7.589863 7.086891 4.046101 4.788924 4.064317 7 N 5.581872 6.126677 4.044490 2.738481 1.906444 8 N 5.633504 6.235528 2.971395 2.934369 2.477740 9 N 2.563391 5.677289 5.379113 4.199813 5.166355 10 N 9.356828 11.821684 12.321512 11.744671 12.724111 11 C 6.830273 6.646171 4.508564 3.997275 3.125302 12 C 6.898488 6.812647 2.994239 4.224442 3.717104 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968258 16 C 3.604551 2.336849 3.596016 2.817368 3.214985 17 C 4.710565 1.342356 3.981876 4.140294 4.435287 18 C 5.629576 2.405208 3.562448 5.053946 5.379200 19 C 5.814372 3.568562 2.343610 4.846178 5.136108 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042312 4.700605 2.906752 3.875365 23 C 1.715912 6.063445 7.091482 4.511562 5.438195 24 C 2.544903 6.217075 6.698504 4.942607 5.918344 25 C 3.991265 7.245493 7.752232 6.396090 7.374555 26 C 4.710633 8.116024 9.087009 7.369067 8.333688 27 C 6.084305 9.204597 10.130047 8.698922 9.670229 28 C 6.771846 9.514554 10.021820 9.166197 10.145845 29 C 6.299675 8.790278 8.834034 8.411505 9.381956 30 C 4.983756 7.644065 7.621985 7.028215 7.998077 31 C 8.202167 10.775435 11.278864 10.592569 11.572155 32 H 7.343923 6.962242 5.486172 4.580628 3.628357 33 H 7.404246 7.239264 2.698343 4.914015 4.560559 34 H 3.022840 2.588267 4.469084 2.447069 2.850893 35 H 6.247372 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609317 3.085285 3.329325 4.065478 37 H 2.446410 6.671237 8.125255 5.281359 6.152028 38 H 4.437069 8.114449 9.422852 7.231051 8.163046 39 H 6.782660 9.960937 11.144156 9.495261 10.453877 40 H 7.123322 9.272168 8.975390 9.023987 9.976787 41 H 4.913297 7.227436 6.696773 6.570992 7.513782 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149265 0.000000 10 N 15.709625 14.235668 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606272 13 C 3.609320 2.432028 1.453021 4.882703 12.303759 14 C 4.483344 2.898641 2.443801 3.775276 11.366478 15 C 4.980079 3.824387 3.323743 3.617470 10.991863 16 C 5.603724 4.330739 4.245944 4.051077 11.169190 17 C 6.216200 5.305019 5.188446 4.849312 11.420458 18 C 6.505453 5.979319 5.563675 5.113706 11.275457 19 C 5.742627 5.452294 4.777919 5.061777 11.472141 20 C 4.829478 4.354604 3.568262 4.541843 11.492235 21 C 5.804796 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243485 7.166780 2.301763 7.770744 24 C 9.314497 7.569952 7.249917 1.377109 6.862206 25 C 10.647263 8.982168 8.575225 2.457228 5.387853 26 C 11.821387 10.040871 9.745067 3.741904 4.827104 27 C 13.057288 11.340514 10.975684 4.876792 3.506118 28 C 13.242119 11.693244 11.177442 5.071496 2.591436 29 C 12.212574 10.805527 10.180396 4.217098 3.508166 30 C 10.884721 9.434445 8.843247 2.833003 4.829710 31 C 14.602452 13.098033 12.545059 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348445 14.522013 34 H 5.889410 4.294805 4.493373 4.148703 11.268050 35 H 7.551658 7.062991 6.644057 5.529827 11.009412 36 H 6.067870 4.913156 4.058845 2.554945 9.686196 37 H 10.035472 8.012587 8.053840 3.344276 7.738805 38 H 11.857952 9.953868 9.800530 4.101632 5.628009 39 H 13.965012 12.177798 11.881990 5.842637 3.485584 40 H 12.535098 11.281360 10.550630 4.846352 3.489158 41 H 10.109799 8.807364 8.109432 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950823 12.109469 43 H 4.152504 2.770316 2.082224 5.049815 12.329906 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748506 4.147523 2.688463 1.558145 0.000000 16 C 5.153488 5.059482 3.900182 2.590438 1.483726 17 C 5.908329 5.761677 4.991183 3.821418 2.455347 18 C 6.492118 5.910996 5.304214 4.363909 2.818571 19 C 5.941262 4.987335 4.491116 3.864086 2.422902 20 C 4.984041 3.929954 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576114 22 C 6.628897 6.181082 3.869323 2.619494 2.689106 23 C 8.498930 8.396913 6.063803 4.791495 4.901590 24 C 8.812059 8.385775 6.017394 4.834618 4.750670 25 C 10.215644 9.658084 7.288911 6.184711 5.986751 26 C 11.294781 10.882612 8.483280 7.339631 7.202435 27 C 12.588223 12.072723 9.678462 8.584247 8.376427 28 C 12.910125 12.179152 9.842118 8.843017 8.525807 29 C 11.985291 11.104999 8.839448 7.917172 7.532852 30 C 10.620930 9.802407 7.515884 6.549921 6.205123 31 C 14.307710 13.514887 11.197302 10.235467 9.882697 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199853 5.465485 4.172769 2.767811 2.221938 35 H 7.560452 6.962909 6.334098 5.356711 3.801080 36 H 5.993249 4.922231 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004428 5.732026 5.879290 38 H 11.216929 11.001122 8.601438 7.405141 7.374354 39 H 13.435902 13.013456 10.601818 9.482848 9.313185 40 H 12.418663 11.381289 9.209823 8.389559 7.931433 41 H 9.949249 8.987079 6.786379 5.912694 5.499350 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059666 3.632842 2.647741 22 C 3.128124 4.172701 4.686532 4.607345 3.886697 23 C 4.790085 5.656434 6.386699 6.666198 6.162330 24 C 4.884370 5.635041 6.061670 6.220495 5.790634 25 C 6.137231 6.716052 6.954564 7.133727 6.849814 26 C 7.198894 7.755550 8.104111 8.401497 8.147737 27 C 8.404941 8.860970 9.076072 9.369894 9.205012 28 C 8.695314 9.062541 9.054546 9.247642 9.157048 29 C 7.845686 8.196740 8.046626 8.117316 8.028841 30 C 6.539391 6.989630 6.936538 6.983341 6.796694 31 C 10.057160 10.353689 10.262133 10.457792 10.434425 32 H 5.712758 6.406067 7.117421 6.712067 5.849995 33 H 5.494577 6.094564 5.990101 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697516 2.720655 37 H 5.621165 6.436074 7.254281 7.636090 7.173251 38 H 7.241266 7.862683 8.394025 8.766172 8.459472 39 H 9.260112 9.711683 9.997728 10.355038 10.196846 40 H 8.343289 8.613568 8.285621 8.266372 8.245395 41 H 5.996359 6.431516 6.234569 6.137948 5.939576 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046745 9.484214 10.919358 33 H 5.014044 6.459855 8.786275 8.610979 9.787373 34 H 2.967344 3.102832 4.351226 4.743603 6.085934 35 H 4.877096 5.313054 6.774170 6.362240 7.073228 36 H 1.084869 2.121855 4.471040 3.898653 4.925919 37 H 4.931402 3.482236 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206891 7.345996 43 H 3.050944 4.061715 6.028469 6.063858 7.327108 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255536 13.655724 12.788385 11.412776 33 H 11.072758 12.192598 12.176360 11.025966 9.778858 34 H 7.005859 8.283821 8.744266 8.033620 6.708534 35 H 8.162889 9.021153 8.927870 7.947537 6.963027 36 H 6.255243 7.311945 7.287593 6.188079 4.900791 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728024 9.736726 8.631438 7.368788 43 H 8.446349 9.647097 9.872846 8.940206 7.632256 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136884 5.622686 6.053738 0.000000 35 H 10.050483 8.158392 6.985638 4.186687 0.000000 36 H 8.601262 6.922397 4.898860 3.975931 5.121000 37 H 6.633199 9.729431 9.759406 5.055988 7.586256 38 H 4.580810 11.775663 11.291997 6.888587 8.508600 39 H 2.671459 14.060660 13.174303 9.059538 9.920939 40 H 2.672927 13.270478 11.201638 8.650059 8.128361 41 H 4.597318 10.792743 8.889352 6.311430 6.307702 42 H 11.037755 5.196473 2.577770 4.780638 6.213936 43 H 11.225305 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249334 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486131 8.872160 10.704128 8.879252 43 H 3.184677 6.905690 8.509020 10.529479 9.356906 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980869 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183526 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425096734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000019 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2539 1758. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000629 0.000000194 -0.000000202 2 9 0.000000104 0.000001124 -0.000000183 3 9 0.000000601 -0.000000256 0.000000328 4 8 -0.000000322 -0.000000092 -0.000000141 5 1 -0.000000486 -0.000000080 0.000000001 6 7 0.000000250 -0.000000366 0.000000187 7 7 -0.000000174 -0.000000414 0.000000052 8 7 0.000000094 -0.000000523 -0.000000071 9 7 -0.000000075 -0.000000113 -0.000000230 10 7 -0.000000119 0.000000135 0.000000050 11 6 -0.000000077 -0.000000225 0.000000128 12 6 0.000000405 -0.000000605 0.000000256 13 6 0.000000076 -0.000000603 0.000000235 14 6 -0.000000108 -0.000000310 -0.000000012 15 6 0.000000178 0.000000281 0.000000012 16 6 0.000000292 0.000000442 -0.000000020 17 6 0.000000490 0.000000690 -0.000000077 18 6 0.000000808 0.000000816 0.000000086 19 6 0.000001137 0.000000390 0.000000171 20 6 0.000000652 -0.000000000 0.000000064 21 6 0.000000017 -0.000000220 0.000000086 22 6 -0.000000113 -0.000000014 -0.000000038 23 6 -0.000000723 0.000000051 -0.000000239 24 6 -0.000000354 0.000000127 -0.000000020 25 6 -0.000000241 0.000000109 -0.000000083 26 6 -0.000000619 0.000000125 -0.000000143 27 6 -0.000000494 0.000000364 -0.000000066 28 6 -0.000000206 0.000000084 -0.000000007 29 6 0.000000017 -0.000000114 0.000000168 30 6 0.000000077 -0.000000031 0.000000062 31 6 0.000000082 -0.000000092 -0.000000332 32 1 -0.000000242 -0.000000145 -0.000000006 33 1 0.000000630 -0.000000732 0.000000314 34 1 -0.000000185 0.000000614 -0.000000166 35 1 0.000000850 0.000001010 0.000000090 36 1 0.000000215 -0.000000440 0.000000115 37 1 -0.000001009 0.000000222 -0.000000287 38 1 -0.000000844 0.000000209 -0.000000298 39 1 -0.000000697 0.000000254 -0.000000286 40 1 0.000000356 -0.000000162 0.000000092 41 1 0.000000241 -0.000000137 0.000000075 42 1 0.000000303 -0.000000745 0.000000213 43 1 -0.000000159 -0.000000819 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001137 RMS 0.000000382 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 0.000000072 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 90 91 167 Trust test= 0.00D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00053 0.00279 0.00347 0.00588 0.00867 Eigenvalues --- 0.01283 0.01539 0.01620 0.01674 0.01830 Eigenvalues --- 0.01906 0.01968 0.02039 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02302 0.02406 Eigenvalues --- 0.02480 0.02555 0.02588 0.02631 0.02850 Eigenvalues --- 0.02951 0.03857 0.04407 0.05275 0.05718 Eigenvalues --- 0.05869 0.05936 0.06594 0.06714 0.07575 Eigenvalues --- 0.08189 0.08465 0.09289 0.10450 0.12291 Eigenvalues --- 0.13178 0.14431 0.15725 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16381 0.17871 0.19458 0.20527 0.21131 Eigenvalues --- 0.22026 0.22591 0.22718 0.23001 0.23952 Eigenvalues --- 0.24018 0.24203 0.24431 0.24518 0.24987 Eigenvalues --- 0.25108 0.25848 0.26306 0.27093 0.28369 Eigenvalues --- 0.29514 0.30431 0.30825 0.31960 0.32807 Eigenvalues --- 0.33205 0.34378 0.34746 0.34958 0.35144 Eigenvalues --- 0.35285 0.35372 0.35383 0.35451 0.35468 Eigenvalues --- 0.35483 0.35646 0.35700 0.35779 0.35889 Eigenvalues --- 0.35998 0.36240 0.37422 0.41069 0.42553 Eigenvalues --- 0.42736 0.43157 0.45602 0.46119 0.46888 Eigenvalues --- 0.46954 0.48188 0.49056 0.49163 0.49782 Eigenvalues --- 0.51382 0.51734 0.52390 0.53197 0.54236 Eigenvalues --- 0.54699 0.56669 0.57505 0.59549 0.61007 Eigenvalues --- 0.64874 0.69652 1.32568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.06276261D-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: 0.25650 0.74350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 -0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 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3.14088 A77 3.14204 -0.00000 -0.00000 0.00000 -0.00000 3.14204 D1 0.01156 -0.00000 -0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 -0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 -0.00000 0.00000 -0.00000 3.13526 D5 -0.80114 0.00000 -0.00000 -0.00000 -0.00000 -0.80114 D6 1.75661 -0.00000 -0.00000 -0.00000 -0.00000 1.75660 D7 2.97809 -0.00000 -0.00000 -0.00000 -0.00000 2.97809 D8 -0.00872 -0.00000 -0.00000 0.00000 -0.00000 -0.00872 D9 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D10 0.00911 -0.00000 -0.00000 -0.00000 -0.00000 0.00911 D11 -3.12448 0.00000 0.00000 0.00000 0.00000 -3.12448 D12 0.00133 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D13 3.12697 -0.00000 -0.00000 0.00000 -0.00000 3.12697 D14 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D15 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 D16 -0.00693 0.00000 0.00000 0.00000 0.00000 -0.00693 D17 3.12702 -0.00000 -0.00000 -0.00000 -0.00000 3.12702 D18 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0.00000 3.06644 D55 -2.46765 -0.00000 -0.00000 0.00000 -0.00000 -2.46765 D56 0.51697 0.00000 -0.00000 0.00000 -0.00000 0.51697 D57 1.25108 0.00000 -0.00000 0.00000 -0.00000 1.25108 D58 -2.04749 0.00000 -0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 0.00000 -0.00000 0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55590 D61 2.32004 0.00000 -0.00000 0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20000 0.00000 -0.00000 0.00000 -0.00000 -0.20000 D65 -0.01778 0.00000 -0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 -0.00000 0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 -0.00000 0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 -0.00000 0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 0.00000 0.50106 D70 -2.44037 0.00000 -0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 -0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00178 D92 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D93 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.195417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674440 5.298322 7.287589 2 9 0 -1.138053 7.910604 3.752502 3 9 0 3.818704 9.714054 3.890306 4 8 0 3.131788 5.688416 4.876421 5 1 0 3.392923 5.428574 3.966923 6 7 0 5.361986 7.361406 0.982693 7 7 0 4.546633 5.968696 2.548560 8 7 0 5.013000 7.103278 3.124357 9 7 0 2.002976 7.549953 8.467926 10 7 0 -0.396981 9.351717 15.462515 11 6 0 4.776027 6.175422 1.265671 12 6 0 5.488608 7.918867 2.171537 13 6 0 4.923099 7.276420 4.564222 14 6 0 3.513669 7.003132 5.051566 15 6 0 2.371919 8.053205 4.904690 16 6 0 1.031616 7.535122 4.535072 17 6 0 0.075984 8.370250 4.094203 18 6 0 0.272295 9.802975 4.216053 19 6 0 1.549448 10.217254 4.189928 20 6 0 2.586987 9.407346 4.364601 21 6 0 3.010226 7.632033 6.282846 22 6 0 2.259056 6.940572 7.350215 23 6 0 1.041837 5.497505 8.870148 24 6 0 1.310600 6.747809 9.347476 25 6 0 0.937088 7.290385 10.666670 26 6 0 0.276733 6.508458 11.620261 27 6 0 -0.068629 7.033703 12.852562 28 6 0 0.244907 8.362055 13.155116 29 6 0 0.905531 9.152214 12.211225 30 6 0 1.246194 8.617259 10.980702 31 6 0 -0.110398 8.910302 14.432062 32 1 0 4.511001 5.444725 0.515167 33 1 0 5.902960 8.892655 2.386238 34 1 0 0.828072 6.477938 4.636217 35 1 0 -0.575436 10.420236 4.506612 36 1 0 3.610402 8.438032 6.691620 37 1 0 0.516761 4.688285 9.354605 38 1 0 0.028940 5.475487 11.404447 39 1 0 -0.579917 6.420418 13.585466 40 1 0 1.148325 10.182091 12.446437 41 1 0 1.757872 9.222419 10.243091 42 1 0 5.251706 8.282815 4.804680 43 1 0 5.584101 6.553588 5.049803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218330 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170705 4.307262 0.981273 0.000000 6 N 7.589863 7.086887 4.046095 4.788924 4.064317 7 N 5.581872 6.126674 4.044487 2.738481 1.906445 8 N 5.633502 6.235527 2.971393 2.934369 2.477741 9 N 2.563391 5.677266 5.379108 4.199815 5.166356 10 N 9.356828 11.821608 12.321498 11.744675 12.724114 11 C 6.830273 6.646166 4.508558 3.997275 3.125303 12 C 6.898487 6.812646 2.994235 4.224442 3.717105 13 C 4.677968 6.148060 2.759695 2.414129 2.472395 14 C 3.359901 4.914223 2.964907 1.380213 1.915794 15 C 3.708647 3.696996 2.424991 2.484034 2.968256 16 C 3.604559 2.336849 3.596016 2.817369 3.214983 17 C 4.710575 1.342356 3.981876 4.140294 4.435285 18 C 5.629586 2.405208 3.562448 5.053947 5.379198 19 C 5.814380 3.568562 2.343610 4.846178 5.136107 20 C 5.124517 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273025 2.402177 3.219501 22 C 1.744328 5.042306 4.700604 2.906752 3.875365 23 C 1.715912 6.063437 7.091481 4.511563 5.438196 24 C 2.544903 6.217051 6.698500 4.942608 5.918345 25 C 3.991265 7.245454 7.752225 6.396093 7.374557 26 C 4.710633 8.115988 9.087003 7.369070 8.333690 27 C 6.084305 9.204549 10.130038 8.698925 9.670231 28 C 6.771846 9.514491 10.021808 9.166200 10.145848 29 C 6.299675 8.790212 8.834021 8.411508 9.381958 30 C 4.983756 7.644009 7.621974 7.028217 7.998079 31 C 8.202167 10.775364 11.278851 10.592572 11.572157 32 H 7.343924 6.962235 5.486166 4.580628 3.628357 33 H 7.404245 7.239265 2.698340 4.914015 4.560559 34 H 3.022847 2.588267 4.469084 2.447070 2.850892 35 H 6.247382 2.680201 4.492994 6.022490 6.399675 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671230 8.125254 5.281360 6.152029 38 H 4.437069 8.114427 9.422849 7.231053 8.163048 39 H 6.782660 9.960891 11.144148 9.495265 10.453879 40 H 7.123322 9.272092 8.975375 9.023990 9.976789 41 H 4.913297 7.227377 6.696761 6.570994 7.513783 42 H 5.279097 6.486497 2.222166 3.351135 3.507649 43 H 4.676411 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149268 0.000000 10 N 15.709624 14.235673 13.658460 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606277 13 C 3.609320 2.432028 1.453021 4.882709 12.303777 14 C 4.483343 2.898640 2.443800 3.775277 11.366481 15 C 4.980075 3.824383 3.323741 3.617462 10.991843 16 C 5.603721 4.330735 4.245943 4.051062 11.169150 17 C 6.216195 5.305014 5.188444 4.849292 11.420398 18 C 6.505447 5.979313 5.563672 5.113686 11.275392 19 C 5.742619 5.452289 4.777916 5.061763 11.472094 20 C 4.829471 4.354599 3.568259 4.541834 11.492209 21 C 5.804794 4.367164 3.777133 2.407461 9.941464 22 C 7.095816 5.406795 5.046638 1.298538 8.870038 23 C 9.184212 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249920 1.377109 6.862206 25 C 10.647262 8.982171 8.575229 2.457228 5.387853 26 C 11.821387 10.040874 9.745072 3.741904 4.827104 27 C 13.057288 11.340518 10.975690 4.876792 3.506118 28 C 13.242118 11.693248 11.177449 5.071496 2.591436 29 C 12.212572 10.805531 10.180403 4.217098 3.508166 30 C 10.884719 9.434448 8.843253 2.833003 4.829710 31 C 14.602451 13.098038 12.545068 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348445 14.522018 34 H 5.889409 4.294803 4.493373 4.148688 11.268012 35 H 7.551651 7.062986 6.644055 5.529805 11.009332 36 H 6.067868 4.913155 4.058844 2.554949 9.686204 37 H 10.035472 8.012589 8.053841 3.344276 7.738804 38 H 11.857952 9.953871 9.800533 4.101632 5.628009 39 H 13.965012 12.177802 11.881996 5.842637 3.485584 40 H 12.535096 11.281364 10.550639 4.846352 3.489157 41 H 10.109796 8.807367 8.109438 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950829 12.109487 43 H 4.152504 2.770317 2.082225 5.049828 12.329941 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748501 4.147520 2.688463 1.558146 0.000000 16 C 5.153483 5.059480 3.900182 2.590438 1.483726 17 C 5.908322 5.761674 4.991183 3.821418 2.455346 18 C 6.492110 5.910992 5.304213 4.363910 2.818570 19 C 5.941254 4.987331 4.491116 3.864087 2.422902 20 C 4.984034 3.929950 3.168299 2.666628 1.473652 21 C 5.514690 4.809107 2.595999 1.471400 1.576113 22 C 6.628896 6.181081 3.869325 2.619494 2.689104 23 C 8.498930 8.396913 6.063805 4.791495 4.901589 24 C 8.812059 8.385776 6.017400 4.834619 4.750663 25 C 10.215644 9.658085 7.288920 6.184713 5.986739 26 C 11.294782 10.882614 8.483288 7.339633 7.202426 27 C 12.588224 12.072725 9.678473 8.584249 8.376415 28 C 12.910125 12.179156 9.842132 8.843020 8.525791 29 C 11.985290 11.105002 8.839464 7.917174 7.532832 30 C 10.620928 9.802409 7.515897 6.549924 6.205106 31 C 14.307710 13.514891 11.197318 10.235470 9.882678 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199850 5.465485 4.172769 2.767811 2.221938 35 H 7.560444 6.962906 6.334097 5.356711 3.801080 36 H 5.993247 4.922229 2.756509 2.181300 2.207951 37 H 9.261953 9.314097 7.004430 5.732026 5.879289 38 H 11.216930 11.001123 8.601444 7.405142 7.374349 39 H 13.435903 13.013459 10.601829 9.482850 9.313173 40 H 12.418661 11.381292 9.209841 8.389562 7.931411 41 H 9.949247 8.987081 6.786393 5.912697 5.499330 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128119 4.172696 4.686528 4.607342 3.886696 23 C 4.790081 5.656428 6.386694 6.666195 6.162329 24 C 4.884356 5.635021 6.061651 6.220482 5.790626 25 C 6.137208 6.716020 6.954532 7.133704 6.849800 26 C 7.198874 7.755522 8.104082 8.401477 8.147726 27 C 8.404915 8.860932 9.076033 9.369866 9.204997 28 C 8.695280 9.062491 9.054494 9.247605 9.157027 29 C 7.845649 8.196686 8.046567 8.117274 8.028816 30 C 6.539359 6.989583 6.936489 6.983306 6.796673 31 C 10.057123 10.353633 10.262073 10.457749 10.434400 32 H 5.712751 6.406058 7.117411 6.712057 5.849987 33 H 5.494577 6.094563 5.990099 4.894990 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621162 6.436069 7.254277 7.636088 7.173250 38 H 7.241255 7.862667 8.394008 8.766161 8.459465 39 H 9.260088 9.711649 9.997692 10.355013 10.196831 40 H 8.343247 8.613506 8.285552 8.266322 8.245366 41 H 5.996323 6.431466 6.234514 6.137908 5.939551 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348446 7.350285 9.046745 9.484213 10.919356 33 H 5.014042 6.459855 8.786275 8.610979 9.787375 34 H 2.967342 3.102826 4.351220 4.743588 6.085912 35 H 4.877095 5.313049 6.774164 6.362218 7.073189 36 H 1.084869 2.121855 4.471041 3.898656 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206896 7.346004 43 H 3.050945 4.061720 6.028474 6.063870 7.327127 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255534 13.655721 12.788380 11.412772 33 H 11.072759 12.192601 12.176364 11.025970 9.778861 34 H 7.005839 8.283796 8.744234 8.033586 6.708503 35 H 8.162855 9.021105 8.927805 7.947465 6.962967 36 H 6.255247 7.311950 7.287600 6.188087 4.900799 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728035 9.736740 8.631454 7.368802 43 H 8.446366 9.647119 9.872874 8.940236 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463382 4.162533 0.000000 34 H 10.136848 5.622682 6.053738 0.000000 35 H 10.050408 8.158382 6.985636 4.186687 0.000000 36 H 8.601269 6.922394 4.898859 3.975929 5.120999 37 H 6.633198 9.729431 9.759406 5.055983 7.586251 38 H 4.580810 11.775663 11.291998 6.888575 8.508580 39 H 2.671459 14.060660 13.174306 9.059514 9.920895 40 H 2.672927 13.270473 11.201643 8.650021 8.128277 41 H 4.597317 10.792738 8.889355 6.311397 6.307636 42 H 11.037771 5.196472 2.577769 4.780638 6.213936 43 H 11.225337 4.789995 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497806 6.335630 4.948827 4.293529 0.000000 41 H 4.081675 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872165 10.704137 8.879270 43 H 3.184679 6.905694 8.509031 10.529500 9.356940 41 42 43 41 H 0.000000 42 H 6.531925 0.000000 43 H 6.980897 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183539 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434058021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000019 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2109 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1039 318. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000686 0.000000100 -0.000000195 2 9 0.000000308 0.000001179 -0.000000173 3 9 0.000000922 -0.000000196 0.000000212 4 8 -0.000000438 -0.000000096 -0.000000052 5 1 -0.000000399 -0.000000150 -0.000000144 6 7 0.000000311 -0.000000484 0.000000181 7 7 -0.000000233 -0.000000363 -0.000000015 8 7 0.000000106 -0.000000496 0.000000207 9 7 -0.000000106 -0.000000075 0.000000046 10 7 0.000000021 0.000000051 0.000000007 11 6 -0.000000048 -0.000000319 0.000000029 12 6 0.000000367 -0.000000521 0.000000175 13 6 -0.000000000 -0.000000598 0.000000129 14 6 -0.000000041 -0.000000169 0.000000028 15 6 0.000000197 -0.000000048 0.000000061 16 6 0.000000062 0.000000526 -0.000000084 17 6 0.000000475 0.000000824 -0.000000051 18 6 0.000000754 0.000000715 0.000000084 19 6 0.000000710 0.000000436 0.000000135 20 6 0.000000656 0.000000023 0.000000242 21 6 0.000000058 -0.000000192 0.000000042 22 6 -0.000000235 -0.000000069 -0.000000054 23 6 -0.000000706 0.000000192 -0.000000211 24 6 -0.000000388 0.000000030 -0.000000130 25 6 -0.000000327 0.000000034 -0.000000095 26 6 -0.000000590 0.000000183 -0.000000204 27 6 -0.000000496 0.000000166 -0.000000198 28 6 -0.000000141 0.000000081 -0.000000032 29 6 0.000000129 -0.000000070 0.000000054 30 6 0.000000040 -0.000000050 0.000000033 31 6 -0.000000096 0.000000058 -0.000000085 32 1 -0.000000205 -0.000000170 -0.000000016 33 1 0.000000642 -0.000000693 0.000000326 34 1 -0.000000162 0.000000581 -0.000000168 35 1 0.000000990 0.000000929 0.000000020 36 1 0.000000274 -0.000000369 0.000000160 37 1 -0.000000952 0.000000290 -0.000000328 38 1 -0.000000870 0.000000273 -0.000000292 39 1 -0.000000726 0.000000259 -0.000000253 40 1 0.000000412 -0.000000148 0.000000141 41 1 0.000000259 -0.000000141 0.000000100 42 1 0.000000329 -0.000000688 0.000000244 43 1 -0.000000174 -0.000000826 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000037 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 168 DE= 4.55D-11 DEPred=-2.20D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00059 0.00269 0.00352 0.00577 0.00868 Eigenvalues --- 0.01282 0.01538 0.01623 0.01671 0.01830 Eigenvalues --- 0.01906 0.01971 0.02041 0.02081 0.02112 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02406 Eigenvalues --- 0.02474 0.02553 0.02589 0.02634 0.02854 Eigenvalues --- 0.02944 0.03853 0.04411 0.05275 0.05714 Eigenvalues --- 0.05870 0.05931 0.06587 0.06711 0.07579 Eigenvalues --- 0.08189 0.08468 0.09289 0.10450 0.12297 Eigenvalues --- 0.13178 0.14445 0.15752 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16395 0.17876 0.19460 0.20643 0.21129 Eigenvalues --- 0.22033 0.22591 0.22704 0.23009 0.23954 Eigenvalues --- 0.24042 0.24204 0.24447 0.24521 0.24988 Eigenvalues --- 0.25108 0.25851 0.26353 0.27092 0.28370 Eigenvalues --- 0.29507 0.30524 0.30817 0.31980 0.32816 Eigenvalues --- 0.33219 0.34379 0.34770 0.34963 0.35149 Eigenvalues --- 0.35301 0.35373 0.35391 0.35453 0.35471 Eigenvalues --- 0.35487 0.35649 0.35706 0.35778 0.35890 Eigenvalues --- 0.36002 0.36242 0.37490 0.41085 0.42557 Eigenvalues --- 0.42736 0.43354 0.45585 0.46123 0.46906 Eigenvalues --- 0.46979 0.48196 0.49040 0.49156 0.49831 Eigenvalues --- 0.51386 0.51730 0.52386 0.53261 0.54377 Eigenvalues --- 0.54715 0.56714 0.57520 0.59555 0.61160 Eigenvalues --- 0.64889 0.69731 1.32633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.66016022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72940 0.27060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 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 0.000011 0.000004 NO Predicted change in Energy=-4.906081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674423 5.298329 7.287583 2 9 0 -1.138054 7.910598 3.752482 3 9 0 3.818699 9.714056 3.890303 4 8 0 3.131786 5.688419 4.876422 5 1 0 3.392927 5.428574 3.966926 6 7 0 5.362000 7.361402 0.982701 7 7 0 4.546642 5.968695 2.548567 8 7 0 5.013004 7.103279 3.124364 9 7 0 2.002968 7.549957 8.467924 10 7 0 -0.396953 9.351707 15.462529 11 6 0 4.776042 6.175417 1.265680 12 6 0 5.488614 7.918867 2.171544 13 6 0 4.923096 7.276425 4.564227 14 6 0 3.513664 7.003136 5.051567 15 6 0 2.371913 8.053206 4.904685 16 6 0 1.031612 7.535121 4.535062 17 6 0 0.075981 8.370247 4.094188 18 6 0 0.272289 9.802971 4.216037 19 6 0 1.549441 10.217253 4.189916 20 6 0 2.586981 9.407347 4.364594 21 6 0 3.010216 7.632038 6.282843 22 6 0 2.259045 6.940576 7.350212 23 6 0 1.041823 5.497511 8.870144 24 6 0 1.310591 6.747813 9.347474 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276730 6.508459 11.620262 27 6 0 -0.068624 7.033701 12.852566 28 6 0 0.244919 8.362050 13.155124 29 6 0 0.905543 9.152211 12.211232 30 6 0 1.246198 8.617258 10.980706 31 6 0 -0.110377 8.910294 14.432073 32 1 0 4.511022 5.444717 0.515176 33 1 0 5.902962 8.892656 2.386244 34 1 0 0.828069 6.477936 4.636207 35 1 0 -0.575445 10.420232 4.506591 36 1 0 3.610389 8.438038 6.691618 37 1 0 0.516745 4.688291 9.354600 38 1 0 0.028932 5.475490 11.404445 39 1 0 -0.579911 6.420416 13.585470 40 1 0 1.148342 10.182086 12.446447 41 1 0 1.757875 9.222418 10.243095 42 1 0 5.251700 8.282821 4.804685 43 1 0 5.584096 6.553595 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589864 7.086889 4.046098 4.788924 4.064317 7 N 5.581873 6.126676 4.044489 2.738481 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677277 5.379110 4.199814 5.166356 10 N 9.356827 11.821643 12.321503 11.744673 12.724113 11 C 6.830274 6.646169 4.508561 3.997275 3.125302 12 C 6.898488 6.812647 2.994237 4.224442 3.717104 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817369 3.214984 17 C 4.710570 1.342356 3.981876 4.140294 4.435286 18 C 5.629581 2.405208 3.562448 5.053947 5.379200 19 C 5.814376 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875366 23 C 1.715912 6.063441 7.091481 4.511563 5.438196 24 C 2.544903 6.217063 6.698502 4.942608 5.918345 25 C 3.991265 7.245472 7.752228 6.396092 7.374556 26 C 4.710633 8.116007 9.087005 7.369069 8.333689 27 C 6.084305 9.204573 10.130041 8.698924 9.670231 28 C 6.771846 9.514521 10.021813 9.166199 10.145847 29 C 6.299675 8.790242 8.834026 8.411507 9.381958 30 C 4.983756 7.644034 7.621978 7.028216 7.998078 31 C 8.202167 10.775397 11.278855 10.592571 11.572156 32 H 7.343924 6.962239 5.486170 4.580628 3.628358 33 H 7.404246 7.239264 2.698341 4.914015 4.560559 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247376 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114441 9.422850 7.231053 8.163048 39 H 6.782660 9.960915 11.144151 9.495264 10.453879 40 H 7.123322 9.272125 8.975381 9.023988 9.976788 41 H 4.913297 7.227402 6.696765 6.570993 7.513783 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303768 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824385 3.323742 3.617466 10.991852 16 C 5.603723 4.330738 4.245944 4.051069 11.169169 17 C 6.216198 5.305017 5.188445 4.849302 11.420425 18 C 6.505450 5.979317 5.563674 5.113695 11.275421 19 C 5.742623 5.452292 4.777918 5.061769 11.472115 20 C 4.829475 4.354602 3.568261 4.541838 11.492220 21 C 5.804795 4.367165 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827104 27 C 13.057288 11.340516 10.975687 4.876792 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212572 10.805530 10.180400 4.217098 3.508166 30 C 10.884719 9.434447 8.843250 2.833003 4.829710 31 C 14.602451 13.098036 12.545064 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348444 14.522015 34 H 5.889409 4.294805 4.493373 4.148695 11.268030 35 H 7.551655 7.062989 6.644056 5.529815 11.009368 36 H 6.067868 4.913156 4.058844 2.554947 9.686200 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857952 9.953870 9.800532 4.101632 5.628009 39 H 13.965012 12.177800 11.881993 5.842636 3.485584 40 H 12.535097 11.281362 10.550635 4.846352 3.489157 41 H 10.109797 8.807365 8.109435 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109478 43 H 4.152504 2.770317 2.082224 5.049821 12.329924 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558145 0.000000 16 C 5.153485 5.059481 3.900182 2.590438 1.483725 17 C 5.908326 5.761675 4.991183 3.821418 2.455346 18 C 6.492115 5.910994 5.304213 4.363909 2.818570 19 C 5.941259 4.987333 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288916 6.184712 5.986745 26 C 11.294782 10.882613 8.483284 7.339632 7.202431 27 C 12.588224 12.072724 9.678468 8.584248 8.376421 28 C 12.910125 12.179154 9.842125 8.843019 8.525798 29 C 11.985291 11.105000 8.839456 7.917173 7.532841 30 C 10.620929 9.802408 7.515891 6.549923 6.205113 31 C 14.307710 13.514888 11.197310 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199852 5.465485 4.172769 2.767811 2.221938 35 H 7.560448 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601441 7.405142 7.374352 39 H 13.435903 13.013457 10.601823 9.482849 9.313179 40 H 12.418662 11.381290 9.209833 8.389560 7.931421 41 H 9.949248 8.987079 6.786387 5.912696 5.499338 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686529 4.607343 3.886696 23 C 4.790083 5.656431 6.386696 6.666196 6.162329 24 C 4.884363 5.635031 6.061660 6.220488 5.790629 25 C 6.137219 6.716035 6.954547 7.133714 6.849806 26 C 7.198885 7.755536 8.104097 8.401487 8.147731 27 C 8.404928 8.860951 9.076052 9.369879 9.205004 28 C 8.695296 9.062514 9.054517 9.247621 9.157036 29 C 7.845665 8.196710 8.046593 8.117292 8.028827 30 C 6.539373 6.989603 6.936510 6.983321 6.796681 31 C 10.057140 10.353658 10.262100 10.457768 10.434411 32 H 5.712755 6.406063 7.117416 6.712062 5.849991 33 H 5.494577 6.094563 5.990100 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173251 38 H 7.241262 7.862677 8.394018 8.766167 8.459469 39 H 9.260101 9.711667 9.997710 10.355025 10.196838 40 H 8.343265 8.613533 8.285581 8.266342 8.245377 41 H 5.996338 6.431487 6.234536 6.137924 5.939561 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102829 4.351223 4.743596 6.085923 35 H 4.877096 5.313051 6.774166 6.362228 7.073208 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028472 6.063865 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072758 12.192598 12.176361 11.025968 9.778859 34 H 7.005850 8.283809 8.744249 8.033602 6.708517 35 H 8.162872 9.021128 8.927835 7.947497 6.962993 36 H 6.255245 7.311948 7.287597 6.188083 4.900795 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728029 9.736733 8.631447 7.368795 43 H 8.446358 9.647108 9.872860 8.940222 7.632270 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136865 5.622684 6.053738 0.000000 35 H 10.050442 8.158388 6.985637 4.186687 0.000000 36 H 8.601265 6.922395 4.898859 3.975930 5.121000 37 H 6.633198 9.729432 9.759406 5.055986 7.586252 38 H 4.580809 11.775664 11.291998 6.888583 8.508592 39 H 2.671459 14.060661 13.174304 9.059527 9.920917 40 H 2.672927 13.270475 11.201640 8.650038 8.128313 41 H 4.597317 10.792741 8.889353 6.311411 6.307663 42 H 11.037762 5.196472 2.577770 4.780638 6.213936 43 H 11.225321 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497802 6.335630 4.948827 4.293529 0.000000 41 H 4.081672 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872162 10.704132 8.879262 43 H 3.184677 6.905693 8.509024 10.529489 9.356925 41 42 43 41 H 0.000000 42 H 6.531919 0.000000 43 H 6.980884 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429654544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000011 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 447. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2580 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000643 0.000000086 -0.000000211 2 9 0.000000257 0.000001166 -0.000000161 3 9 0.000000744 -0.000000241 0.000000254 4 8 -0.000000406 -0.000000128 -0.000000106 5 1 -0.000000449 -0.000000101 -0.000000073 6 7 0.000000266 -0.000000413 0.000000150 7 7 -0.000000189 -0.000000329 0.000000036 8 7 0.000000094 -0.000000523 0.000000105 9 7 -0.000000143 -0.000000069 -0.000000015 10 7 -0.000000042 0.000000061 -0.000000077 11 6 -0.000000083 -0.000000280 0.000000061 12 6 0.000000394 -0.000000608 0.000000252 13 6 0.000000074 -0.000000598 0.000000153 14 6 -0.000000051 -0.000000249 0.000000012 15 6 0.000000271 0.000000100 0.000000045 16 6 0.000000156 0.000000489 -0.000000074 17 6 0.000000355 0.000000795 -0.000000068 18 6 0.000000785 0.000000753 0.000000051 19 6 0.000000960 0.000000384 0.000000173 20 6 0.000000653 0.000000098 0.000000149 21 6 0.000000050 -0.000000190 0.000000044 22 6 -0.000000197 -0.000000064 -0.000000020 23 6 -0.000000690 0.000000169 -0.000000220 24 6 -0.000000369 0.000000075 -0.000000112 25 6 -0.000000293 0.000000058 -0.000000097 26 6 -0.000000553 0.000000158 -0.000000232 27 6 -0.000000539 0.000000072 -0.000000200 28 6 -0.000000161 0.000000043 -0.000000107 29 6 0.000000163 0.000000012 -0.000000039 30 6 0.000000057 -0.000000089 -0.000000009 31 6 -0.000000103 0.000000140 0.000000185 32 1 -0.000000240 -0.000000163 -0.000000029 33 1 0.000000641 -0.000000710 0.000000321 34 1 -0.000000183 0.000000538 -0.000000161 35 1 0.000000927 0.000000953 0.000000076 36 1 0.000000249 -0.000000388 0.000000153 37 1 -0.000000957 0.000000271 -0.000000322 38 1 -0.000000850 0.000000254 -0.000000278 39 1 -0.000000736 0.000000253 -0.000000229 40 1 0.000000384 -0.000000112 0.000000146 41 1 0.000000257 -0.000000142 0.000000108 42 1 0.000000317 -0.000000715 0.000000234 43 1 -0.000000177 -0.000000819 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001166 RMS 0.000000376 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 0.000000042 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 90 91 169 DE= -1.41D-11 DEPred=-4.91D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00056 0.00275 0.00347 0.00588 0.00866 Eigenvalues --- 0.01283 0.01539 0.01621 0.01673 0.01830 Eigenvalues --- 0.01906 0.01972 0.02040 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02479 0.02555 0.02588 0.02632 0.02857 Eigenvalues --- 0.02954 0.03856 0.04409 0.05274 0.05717 Eigenvalues --- 0.05869 0.05935 0.06592 0.06713 0.07577 Eigenvalues --- 0.08189 0.08467 0.09289 0.10451 0.12295 Eigenvalues --- 0.13179 0.14437 0.15737 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16388 0.17872 0.19460 0.20578 0.21130 Eigenvalues --- 0.22029 0.22592 0.22712 0.23006 0.23953 Eigenvalues --- 0.24027 0.24203 0.24436 0.24519 0.24987 Eigenvalues --- 0.25108 0.25849 0.26320 0.27093 0.28369 Eigenvalues --- 0.29510 0.30467 0.30820 0.31967 0.32810 Eigenvalues --- 0.33211 0.34378 0.34755 0.34957 0.35144 Eigenvalues --- 0.35289 0.35373 0.35383 0.35451 0.35469 Eigenvalues --- 0.35484 0.35647 0.35702 0.35779 0.35889 Eigenvalues --- 0.36000 0.36241 0.37440 0.41076 0.42558 Eigenvalues --- 0.42735 0.43213 0.45612 0.46121 0.46894 Eigenvalues --- 0.46950 0.48196 0.49043 0.49158 0.49790 Eigenvalues --- 0.51382 0.51731 0.52387 0.53215 0.54280 Eigenvalues --- 0.54705 0.56684 0.57509 0.59549 0.61070 Eigenvalues --- 0.64883 0.69671 1.32597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.14524246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46700 0.53300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.106415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674435 5.298324 7.287587 2 9 0 -1.138053 7.910601 3.752496 3 9 0 3.818702 9.714055 3.890304 4 8 0 3.131788 5.688417 4.876421 5 1 0 3.392924 5.428574 3.966923 6 7 0 5.361992 7.361405 0.982695 7 7 0 4.546634 5.968697 2.548562 8 7 0 5.013001 7.103279 3.124359 9 7 0 2.002973 7.549954 8.467925 10 7 0 -0.396972 9.351714 15.462520 11 6 0 4.776031 6.175421 1.265673 12 6 0 5.488612 7.918867 2.171539 13 6 0 4.923098 7.276421 4.564223 14 6 0 3.513668 7.003133 5.051566 15 6 0 2.371917 8.053205 4.904688 16 6 0 1.031614 7.535121 4.535069 17 6 0 0.075983 8.370249 4.094199 18 6 0 0.272292 9.802973 4.216049 19 6 0 1.549445 10.217253 4.189925 20 6 0 2.586984 9.407346 4.364599 21 6 0 3.010223 7.632034 6.282845 22 6 0 2.259053 6.940573 7.350214 23 6 0 1.041833 5.497507 8.870147 24 6 0 1.310597 6.747810 9.347476 25 6 0 0.937087 7.290385 10.666670 26 6 0 0.276731 6.508459 11.620261 27 6 0 -0.068628 7.033703 12.852563 28 6 0 0.244911 8.362054 13.155119 29 6 0 0.905535 9.152213 12.211227 30 6 0 1.246196 8.617259 10.980703 31 6 0 -0.110391 8.910300 14.432065 32 1 0 4.511007 5.444723 0.515169 33 1 0 5.902963 8.892654 2.386240 34 1 0 0.828071 6.477937 4.636214 35 1 0 -0.575439 10.420234 4.506607 36 1 0 3.610398 8.438034 6.691619 37 1 0 0.516757 4.688286 9.354604 38 1 0 0.028936 5.475489 11.404446 39 1 0 -0.579916 6.420418 13.585467 40 1 0 1.148332 10.182089 12.446440 41 1 0 1.757874 9.222418 10.243092 42 1 0 5.251704 8.282817 4.804681 43 1 0 5.584099 6.553590 5.049807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589864 7.086890 4.046096 4.788925 4.064318 7 N 5.581872 6.126673 4.044486 2.738481 1.906444 8 N 5.633503 6.235527 2.971393 2.934369 2.477741 9 N 2.563391 5.677269 5.379109 4.199815 5.166356 10 N 9.356828 11.821618 12.321500 11.744674 12.724114 11 C 6.830274 6.646167 4.508558 3.997275 3.125303 12 C 6.898488 6.812649 2.994236 4.224442 3.717105 13 C 4.677969 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708646 3.696996 2.424991 2.484034 2.968256 16 C 3.604558 2.336849 3.596016 2.817369 3.214983 17 C 4.710573 1.342356 3.981876 4.140294 4.435285 18 C 5.629584 2.405208 3.562448 5.053947 5.379198 19 C 5.814379 3.568562 2.343610 4.846178 5.136107 20 C 5.124517 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042307 4.700604 2.906753 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217054 6.698501 4.942608 5.918346 25 C 3.991265 7.245459 7.752226 6.396093 7.374557 26 C 4.710633 8.115993 9.087004 7.369070 8.333690 27 C 6.084305 9.204555 10.130039 8.698925 9.670231 28 C 6.771846 9.514500 10.021810 9.166200 10.145848 29 C 6.299675 8.790221 8.834023 8.411508 9.381958 30 C 4.983756 7.644016 7.621975 7.028217 7.998079 31 C 8.202167 10.775373 11.278853 10.592572 11.572157 32 H 7.343924 6.962236 5.486166 4.580628 3.628358 33 H 7.404246 7.239268 2.698343 4.914016 4.560560 34 H 3.022846 2.588267 4.469084 2.447070 2.850892 35 H 6.247380 2.680200 4.492994 6.022490 6.399675 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671231 8.125255 5.281361 6.152030 38 H 4.437069 8.114430 9.422849 7.231053 8.163048 39 H 6.782660 9.960897 11.144149 9.495264 10.453879 40 H 7.123322 9.272102 8.975377 9.023989 9.976789 41 H 4.913297 7.227385 6.696763 6.570994 7.513783 42 H 5.279098 6.486497 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149267 0.000000 10 N 15.709625 14.235672 13.658458 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882708 12.303774 14 C 4.483344 2.898640 2.443800 3.775277 11.366481 15 C 4.980077 3.824383 3.323741 3.617463 10.991846 16 C 5.603722 4.330735 4.245943 4.051064 11.169156 17 C 6.216198 5.305014 5.188444 4.849294 11.420406 18 C 6.505449 5.979313 5.563673 5.113688 11.275400 19 C 5.742622 5.452289 4.777917 5.061764 11.472100 20 C 4.829473 4.354599 3.568260 4.541835 11.492212 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249920 1.377109 6.862206 25 C 10.647262 8.982170 8.575229 2.457228 5.387853 26 C 11.821387 10.040874 9.745072 3.741904 4.827104 27 C 13.057288 11.340517 10.975689 4.876792 3.506118 28 C 13.242119 11.693248 11.177448 5.071496 2.591436 29 C 12.212572 10.805530 10.180402 4.217098 3.508166 30 C 10.884719 9.434447 8.843252 2.833003 4.829710 31 C 14.602452 13.098037 12.545067 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348446 14.522018 34 H 5.889410 4.294803 4.493373 4.148690 11.268018 35 H 7.551654 7.062986 6.644055 5.529807 11.009342 36 H 6.067868 4.913155 4.058844 2.554949 9.686202 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857953 9.953871 9.800533 4.101632 5.628009 39 H 13.965013 12.177802 11.881995 5.842637 3.485584 40 H 12.535096 11.281363 10.550637 4.846352 3.489158 41 H 10.109796 8.807366 8.109437 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950828 12.109484 43 H 4.152504 2.770318 2.082225 5.049826 12.329935 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748502 4.147521 2.688463 1.558145 0.000000 16 C 5.153483 5.059482 3.900182 2.590438 1.483725 17 C 5.908323 5.761677 4.991183 3.821418 2.455346 18 C 6.492112 5.910995 5.304213 4.363909 2.818570 19 C 5.941255 4.987333 4.491116 3.864086 2.422902 20 C 4.984035 3.929952 3.168299 2.666628 1.473652 21 C 5.514690 4.809108 2.595999 1.471400 1.576113 22 C 6.628896 6.181082 3.869325 2.619494 2.689104 23 C 8.498930 8.396914 6.063805 4.791496 4.901589 24 C 8.812059 8.385776 6.017399 4.834619 4.750664 25 C 10.215644 9.658086 7.288919 6.184713 5.986741 26 C 11.294782 10.882614 8.483287 7.339633 7.202427 27 C 12.588224 12.072725 9.678472 8.584249 8.376417 28 C 12.910125 12.179156 9.842130 8.843020 8.525793 29 C 11.985290 11.105002 8.839461 7.917174 7.532835 30 C 10.620928 9.802409 7.515895 6.549923 6.205108 31 C 14.307710 13.514891 11.197316 10.235470 9.882681 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199851 5.465486 4.172769 2.767811 2.221938 35 H 7.560445 6.962908 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756509 2.181300 2.207951 37 H 9.261954 9.314098 7.004430 5.732026 5.879290 38 H 11.216930 11.001124 8.601443 7.405142 7.374349 39 H 13.435904 13.013459 10.601827 9.482850 9.313175 40 H 12.418661 11.381292 9.209838 8.389561 7.931414 41 H 9.949247 8.987080 6.786391 5.912696 5.499333 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128120 4.172697 4.686528 4.607342 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884358 5.635024 6.061653 6.220483 5.790627 25 C 6.137211 6.716024 6.954535 7.133706 6.849802 26 C 7.198877 7.755525 8.104085 8.401479 8.147727 27 C 8.404919 8.860937 9.076038 9.369869 9.204998 28 C 8.695285 9.062498 9.054500 9.247609 9.157029 29 C 7.845654 8.196693 8.046575 8.117279 8.028819 30 C 6.539363 6.989589 6.936495 6.983310 6.796675 31 C 10.057128 10.353640 10.262081 10.457754 10.434403 32 H 5.712752 6.406059 7.117412 6.712058 5.849987 33 H 5.494579 6.094566 5.990103 4.894994 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621163 6.436069 7.254277 7.636088 7.173250 38 H 7.241256 7.862669 8.394010 8.766162 8.459466 39 H 9.260092 9.711653 9.997696 10.355015 10.196833 40 H 8.343252 8.613514 8.285561 8.266328 8.245369 41 H 5.996328 6.431472 6.234520 6.137912 5.939554 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484213 10.919357 33 H 5.014044 6.459856 8.786276 8.610980 9.787375 34 H 2.967343 3.102827 4.351221 4.743590 6.085915 35 H 4.877095 5.313049 6.774164 6.362220 7.073194 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206896 7.346003 43 H 3.050945 4.061719 6.028473 6.063869 7.327124 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655721 12.788381 11.412773 33 H 11.072760 12.192601 12.176364 11.025970 9.778861 34 H 7.005842 8.283800 8.744239 8.033591 6.708507 35 H 8.162858 9.021111 8.927813 7.947474 6.962974 36 H 6.255246 7.311949 7.287599 6.188086 4.900797 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728033 9.736738 8.631452 7.368799 43 H 8.446364 9.647116 9.872870 8.940232 7.632278 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136854 5.622682 6.053740 0.000000 35 H 10.050418 8.158383 6.985639 4.186687 0.000000 36 H 8.601268 6.922394 4.898859 3.975929 5.120999 37 H 6.633199 9.729432 9.759407 5.055984 7.586251 38 H 4.580810 11.775664 11.291999 6.888577 8.508582 39 H 2.671459 14.060660 13.174306 9.059518 9.920900 40 H 2.672927 13.270473 11.201642 8.650026 8.128287 41 H 4.597317 10.792739 8.889355 6.311402 6.307644 42 H 11.037768 5.196472 2.577770 4.780638 6.213936 43 H 11.225332 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497805 6.335630 4.948827 4.293529 0.000000 41 H 4.081674 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872164 10.704136 8.879267 43 H 3.184678 6.905693 8.509029 10.529497 9.356935 41 42 43 41 H 0.000000 42 H 6.531923 0.000000 43 H 6.980892 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183537 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432563955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000009 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2082 668. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000692 0.000000125 -0.000000235 2 9 0.000000293 0.000001163 -0.000000198 3 9 0.000000734 -0.000000247 0.000000302 4 8 -0.000000415 -0.000000105 -0.000000101 5 1 -0.000000423 -0.000000125 -0.000000067 6 7 0.000000337 -0.000000430 0.000000154 7 7 -0.000000136 -0.000000284 0.000000051 8 7 0.000000064 -0.000000486 0.000000089 9 7 -0.000000067 -0.000000120 -0.000000013 10 7 0.000000074 -0.000000007 -0.000000109 11 6 -0.000000031 -0.000000371 0.000000060 12 6 0.000000292 -0.000000571 0.000000298 13 6 0.000000040 -0.000000585 0.000000096 14 6 -0.000000061 -0.000000274 0.000000058 15 6 0.000000286 0.000000184 0.000000075 16 6 0.000000149 0.000000482 -0.000000040 17 6 0.000000305 0.000000775 -0.000000084 18 6 0.000000825 0.000000785 0.000000009 19 6 0.000000991 0.000000274 0.000000180 20 6 0.000000625 0.000000138 0.000000131 21 6 0.000000058 -0.000000189 0.000000075 22 6 -0.000000219 -0.000000030 -0.000000041 23 6 -0.000000724 0.000000176 -0.000000225 24 6 -0.000000374 0.000000082 -0.000000104 25 6 -0.000000324 0.000000063 -0.000000101 26 6 -0.000000569 0.000000188 -0.000000273 27 6 -0.000000547 -0.000000049 -0.000000229 28 6 -0.000000102 0.000000003 -0.000000163 29 6 0.000000253 0.000000057 -0.000000118 30 6 0.000000038 -0.000000113 -0.000000031 31 6 -0.000000236 0.000000265 0.000000395 32 1 -0.000000201 -0.000000190 -0.000000040 33 1 0.000000619 -0.000000703 0.000000312 34 1 -0.000000181 0.000000517 -0.000000165 35 1 0.000000898 0.000000973 0.000000052 36 1 0.000000234 -0.000000403 0.000000141 37 1 -0.000000967 0.000000271 -0.000000320 38 1 -0.000000878 0.000000265 -0.000000281 39 1 -0.000000741 0.000000255 -0.000000202 40 1 0.000000409 -0.000000103 0.000000181 41 1 0.000000247 -0.000000138 0.000000116 42 1 0.000000314 -0.000000712 0.000000236 43 1 -0.000000194 -0.000000804 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000069 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 170 DE= 1.86D-11 DEPred=-5.11D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00267 0.00359 0.00569 0.00870 Eigenvalues --- 0.01281 0.01537 0.01625 0.01670 0.01830 Eigenvalues --- 0.01905 0.01966 0.02041 0.02080 0.02111 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02212 Eigenvalues --- 0.02225 0.02234 0.02274 0.02306 0.02406 Eigenvalues --- 0.02471 0.02553 0.02590 0.02636 0.02844 Eigenvalues --- 0.02933 0.03852 0.04412 0.05275 0.05712 Eigenvalues --- 0.05871 0.05929 0.06585 0.06711 0.07580 Eigenvalues --- 0.08189 0.08470 0.09289 0.10450 0.12297 Eigenvalues --- 0.13179 0.14450 0.15760 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16399 0.17880 0.19459 0.20677 0.21128 Eigenvalues --- 0.22035 0.22590 0.22699 0.23010 0.23955 Eigenvalues --- 0.24051 0.24205 0.24456 0.24523 0.24988 Eigenvalues --- 0.25108 0.25852 0.26368 0.27092 0.28371 Eigenvalues --- 0.29507 0.30561 0.30815 0.31992 0.32824 Eigenvalues --- 0.33223 0.34379 0.34782 0.34971 0.35153 Eigenvalues --- 0.35311 0.35373 0.35401 0.35452 0.35472 Eigenvalues --- 0.35488 0.35650 0.35708 0.35775 0.35890 Eigenvalues --- 0.36003 0.36242 0.37506 0.41083 0.42566 Eigenvalues --- 0.42736 0.43422 0.45584 0.46123 0.46889 Eigenvalues --- 0.46931 0.48198 0.49043 0.49170 0.49846 Eigenvalues --- 0.51389 0.51736 0.52386 0.53278 0.54458 Eigenvalues --- 0.54724 0.56734 0.57528 0.59560 0.61225 Eigenvalues --- 0.64890 0.69765 1.32675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.02694033D-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: 0.49349 0.50651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.254315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674415 5.298333 7.287580 2 9 0 -1.138053 7.910599 3.752473 3 9 0 3.818700 9.714057 3.890302 4 8 0 3.131783 5.688420 4.876423 5 1 0 3.392927 5.428574 3.966928 6 7 0 5.362003 7.361398 0.982704 7 7 0 4.546647 5.968692 2.548571 8 7 0 5.013005 7.103278 3.124367 9 7 0 2.002965 7.549958 8.467924 10 7 0 -0.396943 9.351702 15.462536 11 6 0 4.776048 6.175412 1.265684 12 6 0 5.488615 7.918866 2.171546 13 6 0 4.923094 7.276425 4.564230 14 6 0 3.513662 7.003137 5.051567 15 6 0 2.371912 8.053208 4.904683 16 6 0 1.031611 7.535122 4.535058 17 6 0 0.075980 8.370248 4.094182 18 6 0 0.272288 9.802973 4.216030 19 6 0 1.549441 10.217254 4.189912 20 6 0 2.586980 9.407348 4.364592 21 6 0 3.010212 7.632040 6.282842 22 6 0 2.259040 6.940579 7.350210 23 6 0 1.041817 5.497514 8.870141 24 6 0 1.310587 6.747815 9.347473 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276734 6.508457 11.620264 27 6 0 -0.068617 7.033698 12.852570 28 6 0 0.244923 8.362048 13.155127 29 6 0 0.905542 9.152210 12.211233 30 6 0 1.246194 8.617259 10.980706 31 6 0 -0.110370 8.910290 14.432078 32 1 0 4.511031 5.444710 0.515181 33 1 0 5.902960 8.892656 2.386245 34 1 0 0.828068 6.477938 4.636203 35 1 0 -0.575445 10.420234 4.506582 36 1 0 3.610384 8.438041 6.691618 37 1 0 0.516737 4.688294 9.354597 38 1 0 0.028939 5.475487 11.404448 39 1 0 -0.579900 6.420411 13.585475 40 1 0 1.148339 10.182086 12.446448 41 1 0 1.757868 9.222421 10.243093 42 1 0 5.251698 8.282822 4.804686 43 1 0 5.584094 6.553596 5.049819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170708 4.307263 0.981273 0.000000 6 N 7.589863 7.086888 4.046099 4.788923 4.064316 7 N 5.581872 6.126680 4.044491 2.738482 1.906445 8 N 5.633503 6.235528 2.971395 2.934369 2.477740 9 N 2.563391 5.677282 5.379111 4.199814 5.166356 10 N 9.356828 11.821657 12.321507 11.744673 12.724113 11 C 6.830273 6.646171 4.508564 3.997275 3.125302 12 C 6.898487 6.812645 2.994236 4.224441 3.717103 13 C 4.677970 6.148060 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817369 3.214986 17 C 4.710568 1.342356 3.981876 4.140294 4.435287 18 C 5.629579 2.405208 3.562448 5.053947 5.379201 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063443 7.091481 4.511562 5.438196 24 C 2.544903 6.217068 6.698502 4.942607 5.918345 25 C 3.991264 7.245480 7.752229 6.396091 7.374556 26 C 4.710633 8.116018 9.087007 7.369068 8.333688 27 C 6.084305 9.204586 10.130044 8.698923 9.670230 28 C 6.771846 9.514532 10.021815 9.166198 10.145846 29 C 6.299675 8.790250 8.834028 8.411506 9.381957 30 C 4.983756 7.644040 7.621979 7.028216 7.998078 31 C 8.202167 10.775410 11.278859 10.592571 11.572156 32 H 7.343923 6.962243 5.486173 4.580628 3.628357 33 H 7.404245 7.239260 2.698338 4.914014 4.560558 34 H 3.022842 2.588267 4.469084 2.447070 2.850894 35 H 6.247375 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671234 8.125255 5.281360 6.152029 38 H 4.437069 8.114454 9.422852 7.231051 8.163046 39 H 6.782660 9.960930 11.144154 9.495262 10.453877 40 H 7.123322 9.272132 8.975383 9.023988 9.976788 41 H 4.913297 7.227404 6.696767 6.570993 7.513783 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303765 14 C 4.483343 2.898642 2.443800 3.775276 11.366479 15 C 4.980077 3.824388 3.323743 3.617467 10.991856 16 C 5.603722 4.330741 4.245944 4.051072 11.169177 17 C 6.216197 5.305021 5.188446 4.849306 11.420437 18 C 6.505450 5.979320 5.563675 5.113699 11.275434 19 C 5.742623 5.452295 4.777919 5.061772 11.472125 20 C 4.829475 4.354605 3.568262 4.541840 11.492226 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095816 5.406796 5.046637 1.298538 8.870039 23 C 9.184212 7.243486 7.166780 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387854 26 C 11.821386 10.040872 9.745068 3.741904 4.827104 27 C 13.057287 11.340515 10.975685 4.876792 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212573 10.805530 10.180399 4.217098 3.508166 30 C 10.884720 9.434447 8.843250 2.833003 4.829711 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522014 34 H 5.889408 4.294807 4.493373 4.148698 11.268037 35 H 7.551655 7.062993 6.644057 5.529820 11.009384 36 H 6.067869 4.913157 4.058844 2.554946 9.686199 37 H 10.035471 8.012588 8.053840 3.344276 7.738805 38 H 11.857950 9.953868 9.800529 4.101632 5.628009 39 H 13.965011 12.177799 11.881990 5.842637 3.485584 40 H 12.535098 11.281363 10.550635 4.846353 3.489158 41 H 10.109798 8.807367 8.109436 2.451210 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109476 43 H 4.152504 2.770315 2.082224 5.049819 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147520 2.688463 1.558145 0.000000 16 C 5.153487 5.059479 3.900182 2.590438 1.483726 17 C 5.908328 5.761674 4.991183 3.821418 2.455346 18 C 6.492118 5.910993 5.304214 4.363910 2.818570 19 C 5.941261 4.987332 4.491116 3.864086 2.422902 20 C 4.984040 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576114 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396912 6.063804 4.791495 4.901590 24 C 8.812059 8.385774 6.017396 4.834619 4.750668 25 C 10.215644 9.658083 7.288914 6.184712 5.986747 26 C 11.294781 10.882611 8.483281 7.339631 7.202434 27 C 12.588223 12.072722 9.678465 8.584247 8.376424 28 C 12.910125 12.179153 9.842122 8.843018 8.525802 29 C 11.985291 11.105000 8.839455 7.917173 7.532843 30 C 10.620930 9.802407 7.515890 6.549923 6.205115 31 C 14.307710 13.514888 11.197308 10.235469 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199853 5.465483 4.172769 2.767811 2.221938 35 H 7.560451 6.962906 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216928 11.001120 8.601437 7.405140 7.374355 39 H 13.435902 13.013456 10.601820 9.482848 9.313183 40 H 12.418663 11.381290 9.209832 8.389561 7.931423 41 H 9.949249 8.987080 6.786387 5.912696 5.499339 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790084 5.656433 6.386697 6.666197 6.162330 24 C 4.884366 5.635035 6.061664 6.220491 5.790631 25 C 6.137224 6.716042 6.954554 7.133719 6.849809 26 C 7.198891 7.755545 8.104106 8.401494 8.147735 27 C 8.404935 8.860961 9.076063 9.369887 9.205009 28 C 8.695302 9.062524 9.054528 9.247629 9.157041 29 C 7.845670 8.196716 8.046601 8.117298 8.028830 30 C 6.539377 6.989609 6.936516 6.983325 6.796684 31 C 10.057148 10.353669 10.262112 10.457777 10.434416 32 H 5.712758 6.406067 7.117420 6.712066 5.849994 33 H 5.494574 6.094559 5.990096 4.894987 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254279 7.636089 7.173251 38 H 7.241269 7.862687 8.394028 8.766174 8.459473 39 H 9.260109 9.711679 9.997723 10.355034 10.196844 40 H 8.343269 8.613539 8.285588 8.266348 8.245381 41 H 5.996340 6.431489 6.234539 6.137926 5.939563 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723129 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046745 9.484214 10.919358 33 H 5.014042 6.459853 8.786274 8.610977 9.787372 34 H 2.967343 3.102830 4.351224 4.743599 6.085927 35 H 4.877096 5.313052 6.774168 6.362233 7.073216 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729307 2.737258 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345998 43 H 3.050944 4.061717 6.028471 6.063862 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932464 13.255536 13.655723 12.788384 11.412775 33 H 11.072756 12.192597 12.176360 11.025967 9.778858 34 H 7.005855 8.283815 8.744255 8.033606 6.708520 35 H 8.162884 9.021142 8.927847 7.947506 6.963000 36 H 6.255243 7.311946 7.287596 6.188083 4.900795 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083938 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728026 9.736731 8.631445 7.368794 43 H 8.446352 9.647101 9.872855 8.940219 7.632267 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136872 5.622686 6.053735 0.000000 35 H 10.050457 8.158392 6.985633 4.186687 0.000000 36 H 8.601265 6.922396 4.898858 3.975930 5.121000 37 H 6.633199 9.729431 9.759405 5.055986 7.586254 38 H 4.580810 11.775663 11.291995 6.888589 8.508605 39 H 2.671459 14.060660 13.174302 9.059534 9.920933 40 H 2.672927 13.270477 11.201639 8.650041 8.128321 41 H 4.597318 10.792742 8.889353 6.311413 6.307667 42 H 11.037761 5.196472 2.577770 4.780638 6.213936 43 H 11.225316 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619233 2.249335 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497802 6.335630 4.948827 4.293530 0.000000 41 H 4.081672 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872158 10.704129 8.879261 43 H 3.184677 6.905691 8.509018 10.529482 9.356922 41 42 43 41 H 0.000000 42 H 6.531919 0.000000 43 H 6.980883 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427835066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2622 635. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2372 1521. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000683 0.000000089 -0.000000181 2 9 0.000000261 0.000001158 -0.000000167 3 9 0.000000778 -0.000000223 0.000000257 4 8 -0.000000394 -0.000000122 -0.000000080 5 1 -0.000000430 -0.000000100 -0.000000091 6 7 0.000000285 -0.000000456 0.000000213 7 7 -0.000000238 -0.000000413 -0.000000012 8 7 0.000000062 -0.000000529 0.000000103 9 7 -0.000000114 -0.000000063 -0.000000007 10 7 -0.000000047 0.000000098 0.000000047 11 6 -0.000000043 -0.000000230 0.000000078 12 6 0.000000416 -0.000000556 0.000000136 13 6 0.000000055 -0.000000602 0.000000203 14 6 -0.000000057 -0.000000248 0.000000013 15 6 0.000000232 0.000000088 0.000000056 16 6 0.000000100 0.000000521 -0.000000095 17 6 0.000000463 0.000000835 -0.000000064 18 6 0.000000767 0.000000687 0.000000085 19 6 0.000000835 0.000000438 0.000000142 20 6 0.000000696 0.000000033 0.000000183 21 6 0.000000050 -0.000000180 0.000000023 22 6 -0.000000191 -0.000000059 -0.000000045 23 6 -0.000000698 0.000000160 -0.000000225 24 6 -0.000000378 0.000000032 -0.000000129 25 6 -0.000000299 0.000000065 -0.000000094 26 6 -0.000000601 0.000000172 -0.000000159 27 6 -0.000000491 0.000000318 -0.000000124 28 6 -0.000000171 0.000000065 -0.000000028 29 6 0.000000055 -0.000000118 0.000000162 30 6 0.000000046 -0.000000042 0.000000057 31 6 0.000000009 -0.000000048 -0.000000290 32 1 -0.000000222 -0.000000155 -0.000000003 33 1 0.000000635 -0.000000703 0.000000328 34 1 -0.000000177 0.000000557 -0.000000159 35 1 0.000000954 0.000000947 0.000000048 36 1 0.000000254 -0.000000388 0.000000153 37 1 -0.000000957 0.000000280 -0.000000327 38 1 -0.000000862 0.000000249 -0.000000294 39 1 -0.000000712 0.000000268 -0.000000282 40 1 0.000000395 -0.000000163 0.000000121 41 1 0.000000266 -0.000000138 0.000000092 42 1 0.000000320 -0.000000697 0.000000233 43 1 -0.000000168 -0.000000825 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001158 RMS 0.000000378 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 0.000000027 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 171 DE= 5.46D-12 DEPred=-1.25D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00270 0.00352 0.00577 0.00868 Eigenvalues --- 0.01282 0.01538 0.01623 0.01672 0.01830 Eigenvalues --- 0.01906 0.01970 0.02041 0.02081 0.02112 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02406 Eigenvalues --- 0.02475 0.02554 0.02589 0.02634 0.02853 Eigenvalues --- 0.02943 0.03853 0.04411 0.05275 0.05715 Eigenvalues --- 0.05870 0.05932 0.06589 0.06712 0.07579 Eigenvalues --- 0.08189 0.08469 0.09289 0.10450 0.12296 Eigenvalues --- 0.13179 0.14445 0.15752 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16395 0.17876 0.19459 0.20642 0.21129 Eigenvalues --- 0.22033 0.22591 0.22707 0.23009 0.23954 Eigenvalues --- 0.24042 0.24204 0.24448 0.24521 0.24988 Eigenvalues --- 0.25108 0.25851 0.26357 0.27092 0.28371 Eigenvalues --- 0.29507 0.30530 0.30817 0.31982 0.32818 Eigenvalues --- 0.33219 0.34379 0.34772 0.34965 0.35150 Eigenvalues --- 0.35303 0.35373 0.35393 0.35452 0.35471 Eigenvalues --- 0.35486 0.35649 0.35706 0.35778 0.35890 Eigenvalues --- 0.36002 0.36242 0.37495 0.41081 0.42562 Eigenvalues --- 0.42736 0.43348 0.45591 0.46122 0.46902 Eigenvalues --- 0.46959 0.48196 0.49040 0.49162 0.49829 Eigenvalues --- 0.51386 0.51733 0.52387 0.53262 0.54387 Eigenvalues --- 0.54715 0.56716 0.57520 0.59556 0.61163 Eigenvalues --- 0.64887 0.69746 1.32643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.48599704D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.77408070D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04835 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 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3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.198329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298327 7.287585 2 9 0 -1.138054 7.910591 3.752484 3 9 0 3.818696 9.714057 3.890302 4 8 0 3.131789 5.688418 4.876423 5 1 0 3.392928 5.428574 3.966926 6 7 0 5.361999 7.361405 0.982700 7 7 0 4.546641 5.968697 2.548566 8 7 0 5.013003 7.103282 3.124363 9 7 0 2.002969 7.549957 8.467925 10 7 0 -0.396956 9.351709 15.462528 11 6 0 4.776041 6.175419 1.265678 12 6 0 5.488613 7.918870 2.171542 13 6 0 4.923096 7.276427 4.564226 14 6 0 3.513665 7.003136 5.051567 15 6 0 2.371913 8.053205 4.904685 16 6 0 1.031612 7.535118 4.535063 17 6 0 0.075980 8.370242 4.094190 18 6 0 0.272285 9.802967 4.216038 19 6 0 1.549437 10.217250 4.189917 20 6 0 2.586978 9.407346 4.364594 21 6 0 3.010217 7.632038 6.282843 22 6 0 2.259047 6.940576 7.350212 23 6 0 1.041828 5.497510 8.870145 24 6 0 1.310593 6.747813 9.347475 25 6 0 0.937086 7.290386 10.666671 26 6 0 0.276719 6.508463 11.620257 27 6 0 -0.068636 7.033706 12.852561 28 6 0 0.244918 8.362052 13.155123 29 6 0 0.905554 9.152208 12.211236 30 6 0 1.246209 8.617255 10.980711 31 6 0 -0.110379 8.910296 14.432072 32 1 0 4.511021 5.444719 0.515175 33 1 0 5.902962 8.892658 2.386243 34 1 0 0.828071 6.477933 4.636209 35 1 0 -0.575449 10.420226 4.506593 36 1 0 3.610389 8.438039 6.691618 37 1 0 0.516752 4.688289 9.354603 38 1 0 0.028911 5.475498 11.404437 39 1 0 -0.579932 6.420424 13.585461 40 1 0 1.148362 10.182080 12.446454 41 1 0 1.757896 9.222412 10.243103 42 1 0 5.251699 8.282823 4.804683 43 1 0 5.584098 6.553598 5.049813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589865 7.086890 4.046098 4.788925 4.064318 7 N 5.581873 6.126674 4.044488 2.738481 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677276 5.379110 4.199815 5.166356 10 N 9.356828 11.821640 12.321502 11.744674 12.724113 11 C 6.830275 6.646168 4.508560 3.997275 3.125303 12 C 6.898489 6.812648 2.994237 4.224442 3.717105 13 C 4.677970 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604556 2.336849 3.596016 2.817369 3.214984 17 C 4.710570 1.342356 3.981876 4.140294 4.435285 18 C 5.629581 2.405208 3.562448 5.053947 5.379199 19 C 5.814377 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063440 7.091481 4.511563 5.438197 24 C 2.544903 6.217061 6.698501 4.942608 5.918346 25 C 3.991265 7.245470 7.752227 6.396092 7.374557 26 C 4.710633 8.115996 9.087003 7.369070 8.333690 27 C 6.084305 9.204563 10.130040 8.698925 9.670231 28 C 6.771846 9.514518 10.021812 9.166200 10.145847 29 C 6.299675 8.790246 8.834026 8.411507 9.381957 30 C 4.983756 7.644039 7.621978 7.028216 7.998078 31 C 8.202167 10.775394 11.278855 10.592571 11.572157 32 H 7.343925 6.962237 5.486168 4.580628 3.628358 33 H 7.404247 7.239266 2.698343 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247377 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114423 9.422848 7.231054 8.163049 39 H 6.782660 9.960900 11.144149 9.495265 10.453880 40 H 7.123322 9.272134 8.975381 9.023988 9.976788 41 H 4.913297 7.227415 6.696767 6.570992 7.513782 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709624 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617465 10.991851 16 C 5.603723 4.330736 4.245943 4.051068 11.169167 17 C 6.216198 5.305015 5.188444 4.849300 11.420423 18 C 6.505450 5.979315 5.563673 5.113694 11.275418 19 C 5.742623 5.452290 4.777917 5.061768 11.472113 20 C 4.829475 4.354600 3.568261 4.541837 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040874 9.745072 3.741904 4.827104 27 C 13.057289 11.340517 10.975689 4.876792 3.506118 28 C 13.242118 11.693247 11.177446 5.071496 2.591436 29 C 12.212572 10.805529 10.180398 4.217097 3.508166 30 C 10.884719 9.434446 8.843249 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889410 4.294804 4.493373 4.148694 11.268028 35 H 7.551655 7.062987 6.644056 5.529814 11.009365 36 H 6.067868 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012589 8.053841 3.344276 7.738805 38 H 11.857954 9.953872 9.800535 4.101632 5.628009 39 H 13.965013 12.177802 11.881995 5.842637 3.485584 40 H 12.535096 11.281360 10.550633 4.846352 3.489157 41 H 10.109796 8.807363 8.109433 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770317 2.082225 5.049822 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558145 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483726 17 C 5.908325 5.761676 4.991183 3.821418 2.455346 18 C 6.492113 5.910995 5.304213 4.363909 2.818570 19 C 5.941257 4.987334 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294783 10.882614 8.483287 7.339633 7.202428 27 C 12.588224 12.072725 9.678470 8.584249 8.376418 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985290 11.104999 8.839455 7.917172 7.532842 30 C 10.620928 9.802407 7.515889 6.549922 6.205114 31 C 14.307710 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560447 6.962908 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004430 5.732026 5.879290 38 H 11.216931 11.001125 8.601446 7.405143 7.374347 39 H 13.435904 13.013460 10.601827 9.482850 9.313175 40 H 12.418661 11.381288 9.209830 8.389559 7.931423 41 H 9.949247 8.987077 6.786382 5.912694 5.499342 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172699 4.686529 4.607343 3.886696 23 C 4.790082 5.656431 6.386695 6.666195 6.162329 24 C 4.884362 5.635029 6.061658 6.220487 5.790628 25 C 6.137218 6.716033 6.954544 7.133712 6.849805 26 C 7.198879 7.755527 8.104088 8.401480 8.147727 27 C 8.404923 8.860943 9.076043 9.369873 9.205000 28 C 8.695294 9.062512 9.054514 9.247619 9.157035 29 C 7.845668 8.196713 8.046596 8.117294 8.028828 30 C 6.539376 6.989608 6.936515 6.983324 6.796683 31 C 10.057139 10.353656 10.262097 10.457766 10.434409 32 H 5.712754 6.406061 7.117414 6.712060 5.849990 33 H 5.494578 6.094565 5.990102 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173251 38 H 7.241252 7.862663 8.394004 8.766158 8.459463 39 H 9.260093 9.711655 9.997698 10.355016 10.196834 40 H 8.343270 8.613541 8.285590 8.266348 8.245380 41 H 5.996346 6.431498 6.234548 6.137933 5.939566 42 H 4.294287 5.224990 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102829 4.351223 4.743595 6.085921 35 H 4.877096 5.313051 6.774166 6.362226 7.073205 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028473 6.063866 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072760 12.192600 12.176362 11.025967 9.778858 34 H 7.005844 8.283804 8.744248 8.033604 6.708520 35 H 8.162861 9.021118 8.927831 7.947501 6.962999 36 H 6.255246 7.311949 7.287597 6.188082 4.900794 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728032 9.736734 8.631445 7.368793 43 H 8.446363 9.647113 9.872862 8.940220 7.632268 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136864 5.622684 6.053739 0.000000 35 H 10.050439 8.158386 6.985639 4.186687 0.000000 36 H 8.601265 6.922395 4.898859 3.975930 5.121000 37 H 6.633199 9.729433 9.759407 5.055985 7.586252 38 H 4.580809 11.775665 11.292001 6.888573 8.508575 39 H 2.671459 14.060661 13.174306 9.059520 9.920902 40 H 2.672927 13.270475 11.201638 8.650042 8.128323 41 H 4.597317 10.792740 8.889351 6.311418 6.307678 42 H 11.037763 5.196472 2.577769 4.780638 6.213936 43 H 11.225323 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497800 6.335631 4.948827 4.293529 0.000000 41 H 4.081668 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872167 10.704136 8.879258 43 H 3.184678 6.905693 8.509033 10.529497 9.356920 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980878 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429915583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000020 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000648 0.000000149 -0.000000250 2 9 0.000000206 0.000001154 -0.000000202 3 9 0.000000669 -0.000000263 0.000000293 4 8 -0.000000406 -0.000000089 -0.000000132 5 1 -0.000000447 -0.000000121 -0.000000049 6 7 0.000000320 -0.000000405 0.000000052 7 7 -0.000000120 -0.000000185 0.000000072 8 7 0.000000087 -0.000000521 0.000000090 9 7 -0.000000078 -0.000000098 -0.000000032 10 7 -0.000000002 0.000000060 -0.000000006 11 6 -0.000000108 -0.000000423 0.000000060 12 6 0.000000317 -0.000000604 0.000000451 13 6 0.000000059 -0.000000576 0.000000071 14 6 -0.000000060 -0.000000245 0.000000051 15 6 0.000000236 0.000000149 0.000000026 16 6 0.000000231 0.000000452 -0.000000004 17 6 0.000000360 0.000000686 -0.000000042 18 6 0.000000792 0.000000849 -0.000000006 19 6 0.000001069 0.000000320 0.000000187 20 6 0.000000690 0.000000099 0.000000129 21 6 0.000000036 -0.000000207 0.000000077 22 6 -0.000000200 -0.000000065 -0.000000059 23 6 -0.000000716 0.000000164 -0.000000237 24 6 -0.000000383 0.000000094 -0.000000067 25 6 -0.000000314 0.000000066 -0.000000078 26 6 -0.000000555 0.000000170 -0.000000223 27 6 -0.000000495 0.000000098 -0.000000185 28 6 -0.000000154 0.000000083 -0.000000020 29 6 0.000000136 -0.000000013 -0.000000019 30 6 0.000000023 -0.000000070 0.000000004 31 6 -0.000000100 0.000000077 -0.000000014 32 1 -0.000000214 -0.000000183 -0.000000055 33 1 0.000000631 -0.000000705 0.000000305 34 1 -0.000000181 0.000000577 -0.000000175 35 1 0.000000879 0.000000981 0.000000076 36 1 0.000000235 -0.000000405 0.000000145 37 1 -0.000000970 0.000000262 -0.000000312 38 1 -0.000000839 0.000000253 -0.000000276 39 1 -0.000000704 0.000000247 -0.000000233 40 1 0.000000378 -0.000000132 0.000000133 41 1 0.000000228 -0.000000137 0.000000099 42 1 0.000000309 -0.000000744 0.000000234 43 1 -0.000000195 -0.000000800 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001154 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000042 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 90 91 172 DE= -7.55D-11 DEPred=-1.20D-12 R= 6.30D+01 Trust test= 6.30D+01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00051 0.00277 0.00354 0.00580 0.00870 Eigenvalues --- 0.01282 0.01538 0.01621 0.01673 0.01829 Eigenvalues --- 0.01905 0.01959 0.02038 0.02081 0.02111 Eigenvalues --- 0.02124 0.02170 0.02182 0.02198 0.02212 Eigenvalues --- 0.02225 0.02234 0.02274 0.02301 0.02407 Eigenvalues --- 0.02478 0.02554 0.02589 0.02632 0.02831 Eigenvalues --- 0.02939 0.03857 0.04405 0.05277 0.05715 Eigenvalues --- 0.05871 0.05932 0.06592 0.06710 0.07576 Eigenvalues --- 0.08190 0.08466 0.09289 0.10450 0.12293 Eigenvalues --- 0.13178 0.14432 0.15730 0.15801 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16384 0.17877 0.19457 0.20552 0.21129 Eigenvalues --- 0.22028 0.22591 0.22716 0.23003 0.23953 Eigenvalues --- 0.24025 0.24204 0.24439 0.24518 0.24987 Eigenvalues --- 0.25108 0.25849 0.26309 0.27094 0.28370 Eigenvalues --- 0.29517 0.30467 0.30822 0.31967 0.32809 Eigenvalues --- 0.33208 0.34379 0.34761 0.34961 0.35145 Eigenvalues --- 0.35291 0.35373 0.35383 0.35451 0.35468 Eigenvalues --- 0.35483 0.35646 0.35699 0.35778 0.35889 Eigenvalues --- 0.35999 0.36241 0.37439 0.41071 0.42562 Eigenvalues --- 0.42736 0.43190 0.45617 0.46121 0.46884 Eigenvalues --- 0.46954 0.48210 0.49057 0.49178 0.49794 Eigenvalues --- 0.51384 0.51736 0.52388 0.53221 0.54269 Eigenvalues --- 0.54701 0.56689 0.57506 0.59548 0.61034 Eigenvalues --- 0.64883 0.69666 1.32580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.49608348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07174 0.92826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 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-0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.384238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674424 5.298328 7.287584 2 9 0 -1.138053 7.910600 3.752484 3 9 0 3.818701 9.714056 3.890304 4 8 0 3.131785 5.688418 4.876422 5 1 0 3.392925 5.428574 3.966925 6 7 0 5.361999 7.361402 0.982700 7 7 0 4.546639 5.968695 2.548566 8 7 0 5.013003 7.103279 3.124363 9 7 0 2.002969 7.549956 8.467925 10 7 0 -0.396958 9.351709 15.462527 11 6 0 4.776039 6.175418 1.265678 12 6 0 5.488615 7.918866 2.171543 13 6 0 4.923096 7.276423 4.564227 14 6 0 3.513664 7.003135 5.051567 15 6 0 2.371914 8.053206 4.904686 16 6 0 1.031612 7.535122 4.535063 17 6 0 0.075982 8.370249 4.094190 18 6 0 0.272291 9.802973 4.216039 19 6 0 1.549444 10.217254 4.189918 20 6 0 2.586982 9.407347 4.364595 21 6 0 3.010217 7.632037 6.282844 22 6 0 2.259046 6.940576 7.350212 23 6 0 1.041824 5.497510 8.870144 24 6 0 1.310592 6.747812 9.347475 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276734 6.508457 11.620264 27 6 0 -0.068621 7.033700 12.852567 28 6 0 0.244917 8.362051 13.155123 29 6 0 0.905537 9.152212 12.211229 30 6 0 1.246193 8.617259 10.980704 31 6 0 -0.110380 8.910295 14.432071 32 1 0 4.511018 5.444719 0.515174 33 1 0 5.902964 8.892654 2.386244 34 1 0 0.828069 6.477938 4.636208 35 1 0 -0.575442 10.420234 4.506594 36 1 0 3.610391 8.438037 6.691619 37 1 0 0.516746 4.688290 9.354601 38 1 0 0.028941 5.475487 11.404449 39 1 0 -0.579905 6.420414 13.585473 40 1 0 1.148333 10.182089 12.446443 41 1 0 1.757868 9.222420 10.243091 42 1 0 5.251701 8.282818 4.804684 43 1 0 5.584096 6.553592 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218326 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589865 7.086889 4.046098 4.788925 4.064318 7 N 5.581873 6.126675 4.044488 2.738481 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677276 5.379110 4.199815 5.166356 10 N 9.356827 11.821638 12.321502 11.744674 12.724113 11 C 6.830275 6.646168 4.508561 3.997275 3.125303 12 C 6.898488 6.812648 2.994237 4.224442 3.717105 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604556 2.336849 3.596016 2.817369 3.214984 17 C 4.710571 1.342356 3.981876 4.140294 4.435285 18 C 5.629582 2.405208 3.562448 5.053947 5.379199 19 C 5.814377 3.568562 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063441 7.091481 4.511563 5.438196 24 C 2.544903 6.217062 6.698501 4.942608 5.918345 25 C 3.991265 7.245470 7.752227 6.396092 7.374556 26 C 4.710633 8.116008 9.087005 7.369069 8.333689 27 C 6.084305 9.204572 10.130041 8.698924 9.670231 28 C 6.771846 9.514517 10.021812 9.166199 10.145847 29 C 6.299674 8.790235 8.834024 8.411507 9.381958 30 C 4.983756 7.644028 7.621977 7.028217 7.998079 31 C 8.202167 10.775393 11.278855 10.592571 11.572157 32 H 7.343925 6.962238 5.486169 4.580628 3.628358 33 H 7.404246 7.239266 2.698342 4.914015 4.560559 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247378 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114445 9.422851 7.231053 8.163048 39 H 6.782660 9.960916 11.144151 9.495264 10.453879 40 H 7.123322 9.272116 8.975379 9.023989 9.976789 41 H 4.913297 7.227393 6.696763 6.570994 7.513783 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149267 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980077 3.824384 3.323742 3.617465 10.991851 16 C 5.603723 4.330737 4.245943 4.051068 11.169166 17 C 6.216198 5.305016 5.188445 4.849301 11.420422 18 C 6.505450 5.979315 5.563673 5.113694 11.275417 19 C 5.742623 5.452291 4.777917 5.061769 11.472112 20 C 4.829475 4.354601 3.568261 4.541837 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827104 27 C 13.057288 11.340516 10.975687 4.876791 3.506118 28 C 13.242119 11.693247 11.177446 5.071496 2.591436 29 C 12.212573 10.805530 10.180400 4.217098 3.508166 30 C 10.884720 9.434447 8.843251 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889410 4.294804 4.493373 4.148694 11.268027 35 H 7.551655 7.062988 6.644056 5.529814 11.009363 36 H 6.067868 4.913156 4.058844 2.554947 9.686200 37 H 10.035473 8.012589 8.053841 3.344276 7.738804 38 H 11.857952 9.953870 9.800531 4.101632 5.628009 39 H 13.965012 12.177800 11.881992 5.842636 3.485584 40 H 12.535097 11.281363 10.550636 4.846352 3.489157 41 H 10.109797 8.807366 8.109436 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770317 2.082225 5.049822 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558145 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483725 17 C 5.908325 5.761676 4.991183 3.821418 2.455346 18 C 6.492114 5.910994 5.304213 4.363909 2.818570 19 C 5.941258 4.987333 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294782 10.882613 8.483284 7.339632 7.202431 27 C 12.588224 12.072724 9.678468 8.584248 8.376421 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985291 11.105001 8.839458 7.917173 7.532839 30 C 10.620929 9.802408 7.515892 6.549923 6.205111 31 C 14.307710 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560447 6.962908 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601440 7.405141 7.374353 39 H 13.435904 13.013457 10.601823 9.482849 9.313179 40 H 12.418662 11.381291 9.209835 8.389561 7.931418 41 H 9.949248 8.987080 6.786389 5.912696 5.499335 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172699 4.686529 4.607343 3.886697 23 C 4.790083 5.656431 6.386696 6.666196 6.162329 24 C 4.884362 5.635030 6.061659 6.220487 5.790629 25 C 6.137218 6.716034 6.954545 7.133713 6.849806 26 C 7.198885 7.755537 8.104098 8.401487 8.147731 27 C 8.404928 8.860951 9.076052 9.369879 9.205004 28 C 8.695294 9.062511 9.054514 9.247619 9.157035 29 C 7.845662 8.196704 8.046587 8.117288 8.028824 30 C 6.539370 6.989598 6.936505 6.983317 6.796679 31 C 10.057138 10.353655 10.262097 10.457765 10.434409 32 H 5.712754 6.406062 7.117415 6.712061 5.849990 33 H 5.494578 6.094564 5.990101 4.894992 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173251 38 H 7.241264 7.862681 8.394021 8.766170 8.459470 39 H 9.260101 9.711668 9.997712 10.355026 10.196839 40 H 8.343260 8.613526 8.285573 8.266337 8.245374 41 H 5.996333 6.431479 6.234528 6.137918 5.939557 42 H 4.294287 5.224990 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102829 4.351223 4.743595 6.085921 35 H 4.877096 5.313051 6.774167 6.362227 7.073206 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028472 6.063865 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072758 12.192599 12.176362 11.025969 9.778860 34 H 7.005850 8.283808 8.744247 8.033598 6.708513 35 H 8.162873 9.021128 8.927831 7.947490 6.962986 36 H 6.255244 7.311948 7.287597 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728029 9.736734 8.631448 7.368797 43 H 8.446357 9.647108 9.872862 8.940226 7.632273 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136863 5.622684 6.053739 0.000000 35 H 10.050438 8.158386 6.985638 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121000 37 H 6.633198 9.729433 9.759407 5.055985 7.586252 38 H 4.580810 11.775665 11.291997 6.888585 8.508596 39 H 2.671459 14.060661 13.174304 9.059527 9.920919 40 H 2.672927 13.270475 11.201641 8.650033 8.128303 41 H 4.597317 10.792740 8.889354 6.311406 6.307654 42 H 11.037764 5.196472 2.577769 4.780638 6.213936 43 H 11.225324 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249336 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293529 0.000000 41 H 4.081673 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872160 10.704131 8.879264 43 H 3.184678 6.905693 8.509023 10.529489 9.356929 41 42 43 41 H 0.000000 42 H 6.531921 0.000000 43 H 6.980889 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429974661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000012 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2865 1861. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000656 0.000000100 -0.000000220 2 9 0.000000317 0.000001177 -0.000000165 3 9 0.000000812 -0.000000230 0.000000246 4 8 -0.000000435 -0.000000120 -0.000000074 5 1 -0.000000425 -0.000000129 -0.000000111 6 7 0.000000267 -0.000000479 0.000000217 7 7 -0.000000209 -0.000000377 0.000000010 8 7 0.000000103 -0.000000482 0.000000213 9 7 -0.000000113 -0.000000069 -0.000000006 10 7 -0.000000011 0.000000069 0.000000003 11 6 -0.000000032 -0.000000255 -0.000000011 12 6 0.000000376 -0.000000565 0.000000135 13 6 0.000000046 -0.000000592 0.000000148 14 6 -0.000000032 -0.000000259 0.000000035 15 6 0.000000271 0.000000077 0.000000086 16 6 0.000000092 0.000000489 -0.000000084 17 6 0.000000335 0.000000832 -0.000000070 18 6 0.000000795 0.000000741 0.000000046 19 6 0.000000874 0.000000337 0.000000174 20 6 0.000000639 0.000000138 0.000000159 21 6 0.000000034 -0.000000187 0.000000054 22 6 -0.000000220 -0.000000066 -0.000000027 23 6 -0.000000699 0.000000167 -0.000000226 24 6 -0.000000380 0.000000064 -0.000000136 25 6 -0.000000311 0.000000054 -0.000000100 26 6 -0.000000620 0.000000171 -0.000000190 27 6 -0.000000533 0.000000198 -0.000000188 28 6 -0.000000159 0.000000079 -0.000000016 29 6 0.000000145 -0.000000078 0.000000072 30 6 0.000000075 -0.000000040 0.000000039 31 6 -0.000000068 0.000000037 -0.000000099 32 1 -0.000000220 -0.000000174 -0.000000016 33 1 0.000000635 -0.000000700 0.000000333 34 1 -0.000000174 0.000000528 -0.000000164 35 1 0.000000950 0.000000942 0.000000054 36 1 0.000000259 -0.000000376 0.000000155 37 1 -0.000000954 0.000000273 -0.000000319 38 1 -0.000000895 0.000000267 -0.000000308 39 1 -0.000000758 0.000000269 -0.000000275 40 1 0.000000437 -0.000000157 0.000000146 41 1 0.000000294 -0.000000157 0.000000114 42 1 0.000000324 -0.000000692 0.000000237 43 1 -0.000000178 -0.000000824 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000044 Search for a local minimum. Step number 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 90 91 173 DE= 7.37D-11 DEPred=-9.38D-12 R=-7.85D+00 Trust test=-7.85D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00067 0.00260 0.00352 0.00572 0.00869 Eigenvalues --- 0.01281 0.01538 0.01626 0.01670 0.01830 Eigenvalues --- 0.01906 0.01979 0.02044 0.02081 0.02112 Eigenvalues --- 0.02125 0.02170 0.02181 0.02200 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02470 0.02553 0.02589 0.02636 0.02873 Eigenvalues --- 0.02951 0.03851 0.04419 0.05271 0.05713 Eigenvalues --- 0.05868 0.05930 0.06583 0.06714 0.07582 Eigenvalues --- 0.08188 0.08475 0.09288 0.10450 0.12299 Eigenvalues --- 0.13180 0.14462 0.15775 0.15796 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17874 0.19463 0.20711 0.21130 Eigenvalues --- 0.22039 0.22591 0.22694 0.23015 0.23954 Eigenvalues --- 0.24059 0.24204 0.24453 0.24529 0.24989 Eigenvalues --- 0.25109 0.25852 0.26384 0.27092 0.28371 Eigenvalues --- 0.29498 0.30581 0.30813 0.31997 0.32823 Eigenvalues --- 0.33232 0.34379 0.34776 0.34968 0.35154 Eigenvalues --- 0.35312 0.35373 0.35404 0.35454 0.35474 Eigenvalues --- 0.35494 0.35651 0.35717 0.35777 0.35891 Eigenvalues --- 0.36004 0.36243 0.37510 0.41103 0.42562 Eigenvalues --- 0.42736 0.43539 0.45534 0.46124 0.46911 Eigenvalues --- 0.46959 0.48172 0.49018 0.49147 0.49861 Eigenvalues --- 0.51386 0.51727 0.52387 0.53269 0.54475 Eigenvalues --- 0.54746 0.56718 0.57558 0.59568 0.61336 Eigenvalues --- 0.64888 0.69780 1.32717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.18787924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39736 0.60264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 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-0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.902714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298333 7.287581 2 9 0 -1.138055 7.910592 3.752473 3 9 0 3.818695 9.714057 3.890300 4 8 0 3.131785 5.688421 4.876424 5 1 0 3.392929 5.428575 3.966929 6 7 0 5.362005 7.361399 0.982704 7 7 0 4.546648 5.968693 2.548572 8 7 0 5.013006 7.103281 3.124367 9 7 0 2.002965 7.549959 8.467924 10 7 0 -0.396940 9.351701 15.462537 11 6 0 4.776050 6.175413 1.265684 12 6 0 5.488615 7.918868 2.171546 13 6 0 4.923094 7.276428 4.564230 14 6 0 3.513662 7.003138 5.051567 15 6 0 2.371910 8.053207 4.904682 16 6 0 1.031610 7.535119 4.535057 17 6 0 0.075978 8.370243 4.094181 18 6 0 0.272284 9.802969 4.216027 19 6 0 1.549436 10.217251 4.189909 20 6 0 2.586976 9.407347 4.364590 21 6 0 3.010211 7.632041 6.282842 22 6 0 2.259040 6.940580 7.350210 23 6 0 1.041818 5.497514 8.870142 24 6 0 1.310587 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276724 6.508461 11.620260 27 6 0 -0.068627 7.033702 12.852566 28 6 0 0.244925 8.362048 13.155128 29 6 0 0.905553 9.152207 12.211238 30 6 0 1.246205 8.617256 10.980711 31 6 0 -0.110367 8.910290 14.432079 32 1 0 4.511034 5.444711 0.515182 33 1 0 5.902960 8.892658 2.386245 34 1 0 0.828069 6.477935 4.636204 35 1 0 -0.575450 10.420229 4.506580 36 1 0 3.610382 8.438043 6.691617 37 1 0 0.516740 4.688294 9.354598 38 1 0 0.028919 5.475495 11.404440 39 1 0 -0.579917 6.420417 13.585468 40 1 0 1.148359 10.182080 12.446457 41 1 0 1.757886 9.222415 10.243101 42 1 0 5.251696 8.282825 4.804686 43 1 0 5.584095 6.553601 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170708 4.307262 0.981273 0.000000 6 N 7.589863 7.086890 4.046099 4.788924 4.064317 7 N 5.581872 6.126679 4.044490 2.738482 1.906445 8 N 5.633503 6.235528 2.971394 2.934369 2.477741 9 N 2.563391 5.677282 5.379112 4.199814 5.166356 10 N 9.356828 11.821660 12.321508 11.744672 12.724112 11 C 6.830274 6.646172 4.508563 3.997275 3.125302 12 C 6.898487 6.812647 2.994236 4.224441 3.717104 13 C 4.677970 6.148060 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968258 16 C 3.604552 2.336849 3.596016 2.817369 3.214985 17 C 4.710567 1.342356 3.981876 4.140294 4.435287 18 C 5.629579 2.405208 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042310 4.700605 2.906752 3.875365 23 C 1.715912 6.063442 7.091481 4.511562 5.438196 24 C 2.544903 6.217067 6.698503 4.942607 5.918345 25 C 3.991265 7.245481 7.752230 6.396091 7.374556 26 C 4.710633 8.116011 9.087007 7.369068 8.333688 27 C 6.084305 9.204580 10.130044 8.698923 9.670230 28 C 6.771846 9.514534 10.021816 9.166198 10.145846 29 C 6.299675 8.790259 8.834031 8.411506 9.381957 30 C 4.983756 7.644049 7.621982 7.028215 7.998078 31 C 8.202167 10.775413 11.278860 10.592570 11.572156 32 H 7.343924 6.962244 5.486171 4.580628 3.628358 33 H 7.404245 7.239263 2.698339 4.914014 4.560558 34 H 3.022841 2.588267 4.469084 2.447070 2.850894 35 H 6.247374 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671234 8.125255 5.281360 6.152029 38 H 4.437069 8.114439 9.422851 7.231052 8.163047 39 H 6.782660 9.960920 11.144153 9.495263 10.453878 40 H 7.123322 9.272146 8.975386 9.023988 9.976788 41 H 4.913297 7.227420 6.696770 6.570993 7.513783 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303764 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980078 3.824387 3.323743 3.617468 10.991857 16 C 5.603723 4.330740 4.245945 4.051073 11.169178 17 C 6.216199 5.305020 5.188446 4.849306 11.420439 18 C 6.505451 5.979320 5.563675 5.113700 11.275437 19 C 5.742624 5.452294 4.777919 5.061773 11.472127 20 C 4.829476 4.354604 3.568262 4.541840 11.492227 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184212 7.243486 7.166780 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821386 10.040872 9.745069 3.741904 4.827104 27 C 13.057288 11.340515 10.975686 4.876792 3.506118 28 C 13.242119 11.693246 11.177444 5.071496 2.591436 29 C 12.212573 10.805529 10.180398 4.217098 3.508166 30 C 10.884720 9.434446 8.843249 2.833003 4.829710 31 C 14.602452 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522013 34 H 5.889410 4.294807 4.493373 4.148698 11.268038 35 H 7.551656 7.062992 6.644057 5.529821 11.009388 36 H 6.067869 4.913156 4.058844 2.554946 9.686198 37 H 10.035472 8.012588 8.053840 3.344276 7.738805 38 H 11.857952 9.953869 9.800531 4.101632 5.628009 39 H 13.965012 12.177800 11.881992 5.842637 3.485584 40 H 12.535097 11.281361 10.550633 4.846352 3.489158 41 H 10.109797 8.807365 8.109433 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109475 43 H 4.152504 2.770316 2.082224 5.049818 12.329916 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558145 0.000000 16 C 5.153488 5.059481 3.900182 2.590438 1.483726 17 C 5.908329 5.761675 4.991183 3.821418 2.455346 18 C 6.492118 5.910994 5.304214 4.363910 2.818570 19 C 5.941261 4.987333 4.491116 3.864086 2.422902 20 C 4.984040 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181081 3.869323 2.619494 2.689105 23 C 8.498930 8.396913 6.063804 4.791495 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986747 26 C 11.294782 10.882612 8.483283 7.339632 7.202432 27 C 12.588224 12.072723 9.678466 8.584247 8.376423 28 C 12.910125 12.179153 9.842122 8.843018 8.525802 29 C 11.985291 11.104999 8.839452 7.917172 7.532846 30 C 10.620929 9.802407 7.515887 6.549922 6.205118 31 C 14.307710 13.514888 11.197307 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199854 5.465484 4.172769 2.767811 2.221938 35 H 7.560451 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216929 11.001122 8.601441 7.405141 7.374351 39 H 13.435903 13.013457 10.601822 9.482849 9.313181 40 H 12.418663 11.381289 9.209828 8.389560 7.931427 41 H 9.949249 8.987078 6.786382 5.912695 5.499345 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386697 6.666196 6.162330 24 C 4.884365 5.635035 6.061664 6.220491 5.790631 25 C 6.137224 6.716042 6.954555 7.133720 6.849810 26 C 7.198887 7.755540 8.104101 8.401490 8.147733 27 C 8.404932 8.860957 9.076059 9.369885 9.205007 28 C 8.695303 9.062526 9.054530 9.247631 9.157042 29 C 7.845675 8.196724 8.046609 8.117305 8.028834 30 C 6.539382 6.989616 6.936525 6.983332 6.796688 31 C 10.057149 10.353671 10.262115 10.457779 10.434418 32 H 5.712758 6.406067 7.117420 6.712066 5.849994 33 H 5.494575 6.094561 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436071 7.254279 7.636089 7.173251 38 H 7.241261 7.862676 8.394018 8.766167 8.459469 39 H 9.260103 9.711671 9.997716 10.355029 10.196841 40 H 8.343277 8.613551 8.285602 8.266358 8.245387 41 H 5.996349 6.431503 6.234555 6.137938 5.939570 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484214 10.919358 33 H 5.014042 6.459854 8.786274 8.610978 9.787372 34 H 2.967343 3.102830 4.351223 4.743598 6.085927 35 H 4.877096 5.313053 6.774168 6.362233 7.073217 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345998 43 H 3.050944 4.061716 6.028471 6.063861 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788384 11.412776 33 H 11.072757 12.192598 12.176360 11.025966 9.778857 34 H 7.005851 8.283812 8.744256 8.033610 6.708525 35 H 8.162878 9.021137 8.927850 7.947516 6.963010 36 H 6.255244 7.311947 7.287596 6.188081 4.900793 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728027 9.736730 8.631443 7.368791 43 H 8.446355 9.647103 9.872854 8.940214 7.632263 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136873 5.622687 6.053737 0.000000 35 H 10.050460 8.158392 6.985635 4.186687 0.000000 36 H 8.601264 6.922396 4.898859 3.975930 5.121000 37 H 6.633199 9.729431 9.759405 5.055985 7.586253 38 H 4.580810 11.775663 11.291997 6.888581 8.508592 39 H 2.671459 14.060661 13.174303 9.059529 9.920924 40 H 2.672927 13.270477 11.201638 8.650048 8.128338 41 H 4.597317 10.792743 8.889351 6.311421 6.307685 42 H 11.037759 5.196472 2.577770 4.780638 6.213936 43 H 11.225314 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081669 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872162 10.704131 8.879257 43 H 3.184676 6.905691 8.509024 10.529486 9.356915 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980875 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427725839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1199 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000672 0.000000108 -0.000000166 2 9 0.000000266 0.000001168 -0.000000160 3 9 0.000000766 -0.000000227 0.000000270 4 8 -0.000000390 -0.000000118 -0.000000095 5 1 -0.000000438 -0.000000106 -0.000000082 6 7 0.000000304 -0.000000412 0.000000136 7 7 -0.000000216 -0.000000312 0.000000025 8 7 0.000000075 -0.000000556 0.000000047 9 7 -0.000000108 -0.000000057 -0.000000021 10 7 -0.000000035 0.000000066 -0.000000053 11 6 -0.000000099 -0.000000311 0.000000108 12 6 0.000000413 -0.000000578 0.000000285 13 6 0.000000065 -0.000000605 0.000000146 14 6 -0.000000055 -0.000000224 0.000000017 15 6 0.000000226 0.000000098 0.000000016 16 6 0.000000138 0.000000514 -0.000000083 17 6 0.000000433 0.000000820 -0.000000075 18 6 0.000000747 0.000000683 0.000000099 19 6 0.000000888 0.000000459 0.000000154 20 6 0.000000682 0.000000006 0.000000164 21 6 0.000000058 -0.000000193 0.000000053 22 6 -0.000000196 -0.000000064 -0.000000059 23 6 -0.000000702 0.000000153 -0.000000225 24 6 -0.000000384 0.000000022 -0.000000110 25 6 -0.000000294 0.000000053 -0.000000100 26 6 -0.000000562 0.000000147 -0.000000183 27 6 -0.000000500 0.000000151 -0.000000173 28 6 -0.000000164 0.000000045 -0.000000088 29 6 0.000000104 -0.000000028 0.000000024 30 6 0.000000040 -0.000000049 0.000000009 31 6 -0.000000076 0.000000091 0.000000057 32 1 -0.000000237 -0.000000158 -0.000000031 33 1 0.000000645 -0.000000706 0.000000313 34 1 -0.000000181 0.000000564 -0.000000163 35 1 0.000000949 0.000000951 0.000000049 36 1 0.000000253 -0.000000393 0.000000150 37 1 -0.000000958 0.000000281 -0.000000324 38 1 -0.000000833 0.000000246 -0.000000277 39 1 -0.000000708 0.000000251 -0.000000239 40 1 0.000000370 -0.000000119 0.000000129 41 1 0.000000245 -0.000000130 0.000000088 42 1 0.000000319 -0.000000711 0.000000237 43 1 -0.000000177 -0.000000818 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000041 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 174 DE= -2.50D-11 DEPred=-9.90D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00051 0.00276 0.00349 0.00583 0.00869 Eigenvalues --- 0.01283 0.01539 0.01621 0.01674 0.01830 Eigenvalues --- 0.01906 0.01964 0.02039 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02198 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02301 0.02406 Eigenvalues --- 0.02479 0.02554 0.02589 0.02632 0.02843 Eigenvalues --- 0.02943 0.03857 0.04405 0.05276 0.05716 Eigenvalues --- 0.05871 0.05932 0.06593 0.06709 0.07576 Eigenvalues --- 0.08190 0.08469 0.09289 0.10450 0.12294 Eigenvalues --- 0.13180 0.14436 0.15731 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16385 0.17873 0.19458 0.20540 0.21129 Eigenvalues --- 0.22028 0.22592 0.22720 0.23003 0.23953 Eigenvalues --- 0.24023 0.24204 0.24434 0.24519 0.24987 Eigenvalues --- 0.25108 0.25849 0.26307 0.27093 0.28370 Eigenvalues --- 0.29515 0.30453 0.30821 0.31962 0.32806 Eigenvalues --- 0.33208 0.34378 0.34753 0.34956 0.35144 Eigenvalues --- 0.35285 0.35373 0.35380 0.35451 0.35468 Eigenvalues --- 0.35483 0.35646 0.35700 0.35782 0.35889 Eigenvalues --- 0.35999 0.36242 0.37424 0.41077 0.42560 Eigenvalues --- 0.42735 0.43177 0.45622 0.46120 0.46884 Eigenvalues --- 0.46946 0.48200 0.49049 0.49161 0.49776 Eigenvalues --- 0.51381 0.51731 0.52388 0.53203 0.54238 Eigenvalues --- 0.54702 0.56671 0.57512 0.59550 0.61042 Eigenvalues --- 0.64880 0.69647 1.32588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.27463387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57831 0.42169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 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0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.256982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674435 5.298324 7.287588 2 9 0 -1.138053 7.910599 3.752496 3 9 0 3.818701 9.714055 3.890305 4 8 0 3.131788 5.688417 4.876421 5 1 0 3.392923 5.428574 3.966923 6 7 0 5.361994 7.361406 0.982696 7 7 0 4.546633 5.968699 2.548561 8 7 0 5.013001 7.103280 3.124359 9 7 0 2.002973 7.549954 8.467925 10 7 0 -0.396972 9.351715 15.462520 11 6 0 4.776031 6.175423 1.265673 12 6 0 5.488613 7.918868 2.171540 13 6 0 4.923098 7.276422 4.564223 14 6 0 3.513667 7.003133 5.051567 15 6 0 2.371917 8.053204 4.904688 16 6 0 1.031614 7.535120 4.535069 17 6 0 0.075982 8.370247 4.094199 18 6 0 0.272291 9.802972 4.216048 19 6 0 1.549444 10.217253 4.189924 20 6 0 2.586984 9.407346 4.364598 21 6 0 3.010223 7.632034 6.282845 22 6 0 2.259053 6.940573 7.350214 23 6 0 1.041834 5.497507 8.870147 24 6 0 1.310597 6.747810 9.347476 25 6 0 0.937087 7.290385 10.666670 26 6 0 0.276729 6.508459 11.620261 27 6 0 -0.068630 7.033704 12.852562 28 6 0 0.244911 8.362054 13.155119 29 6 0 0.905538 9.152213 12.211228 30 6 0 1.246198 8.617258 10.980704 31 6 0 -0.110391 8.910300 14.432065 32 1 0 4.511006 5.444726 0.515168 33 1 0 5.902967 8.892654 2.386242 34 1 0 0.828071 6.477936 4.636214 35 1 0 -0.575441 10.420233 4.506605 36 1 0 3.610397 8.438034 6.691619 37 1 0 0.516757 4.688286 9.354605 38 1 0 0.028933 5.475490 11.404445 39 1 0 -0.579919 6.420419 13.585466 40 1 0 1.148335 10.182089 12.446442 41 1 0 1.757877 9.222417 10.243093 42 1 0 5.251704 8.282817 4.804682 43 1 0 5.584099 6.553590 5.049806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170704 4.307261 0.981273 0.000000 6 N 7.589865 7.086891 4.046096 4.788926 4.064319 7 N 5.581872 6.126671 4.044484 2.738481 1.906445 8 N 5.633503 6.235527 2.971392 2.934369 2.477742 9 N 2.563391 5.677270 5.379109 4.199815 5.166356 10 N 9.356828 11.821619 12.321499 11.744675 12.724114 11 C 6.830275 6.646166 4.508557 3.997276 3.125304 12 C 6.898489 6.812650 2.994237 4.224443 3.717106 13 C 4.677969 6.148060 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708646 3.696996 2.424991 2.484034 2.968256 16 C 3.604558 2.336849 3.596016 2.817369 3.214982 17 C 4.710573 1.342356 3.981876 4.140294 4.435283 18 C 5.629584 2.405208 3.562448 5.053947 5.379197 19 C 5.814379 3.568562 2.343610 4.846178 5.136106 20 C 5.124517 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867079 3.273025 2.402177 3.219501 22 C 1.744328 5.042307 4.700604 2.906753 3.875365 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217055 6.698501 4.942609 5.918346 25 C 3.991265 7.245459 7.752226 6.396093 7.374557 26 C 4.710633 8.115992 9.087003 7.369070 8.333690 27 C 6.084305 9.204554 10.130039 8.698925 9.670231 28 C 6.771846 9.514501 10.021809 9.166200 10.145848 29 C 6.299675 8.790223 8.834022 8.411508 9.381958 30 C 4.983756 7.644018 7.621975 7.028217 7.998079 31 C 8.202167 10.775374 11.278852 10.592572 11.572157 32 H 7.343925 6.962233 5.486164 4.580629 3.628358 33 H 7.404247 7.239271 2.698345 4.914017 4.560561 34 H 3.022846 2.588267 4.469084 2.447070 2.850891 35 H 6.247380 2.680201 4.492994 6.022490 6.399674 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671231 8.125254 5.281361 6.152030 38 H 4.437069 8.114428 9.422849 7.231054 8.163049 39 H 6.782660 9.960896 11.144148 9.495265 10.453880 40 H 7.123322 9.272105 8.975377 9.023989 9.976789 41 H 4.913297 7.227388 6.696762 6.570994 7.513783 42 H 5.279098 6.486497 2.222166 3.351135 3.507649 43 H 4.676412 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235672 13.658458 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882708 12.303774 14 C 4.483344 2.898639 2.443800 3.775277 11.366481 15 C 4.980077 3.824381 3.323741 3.617463 10.991846 16 C 5.603724 4.330733 4.245943 4.051064 11.169156 17 C 6.216199 5.305011 5.188444 4.849295 11.420407 18 C 6.505450 5.979311 5.563672 5.113689 11.275401 19 C 5.742622 5.452286 4.777916 5.061765 11.472101 20 C 4.829473 4.354596 3.568259 4.541835 11.492212 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249920 1.377109 6.862206 25 C 10.647263 8.982170 8.575229 2.457228 5.387853 26 C 11.821388 10.040874 9.745072 3.741904 4.827104 27 C 13.057289 11.340517 10.975689 4.876792 3.506118 28 C 13.242119 11.693247 11.177448 5.071496 2.591436 29 C 12.212572 10.805530 10.180401 4.217098 3.508166 30 C 10.884719 9.434447 8.843252 2.833003 4.829710 31 C 14.602452 13.098037 12.545066 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348446 14.522018 34 H 5.889412 4.294802 4.493373 4.148690 11.268018 35 H 7.551654 7.062983 6.644055 5.529808 11.009343 36 H 6.067868 4.913155 4.058844 2.554948 9.686202 37 H 10.035474 8.012589 8.053842 3.344276 7.738805 38 H 11.857954 9.953871 9.800534 4.101632 5.628009 39 H 13.965013 12.177802 11.881995 5.842637 3.485584 40 H 12.535096 11.281362 10.550637 4.846352 3.489158 41 H 10.109796 8.807365 8.109436 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950828 12.109484 43 H 4.152504 2.770319 2.082225 5.049826 12.329936 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748501 4.147523 2.688463 1.558145 0.000000 16 C 5.153483 5.059483 3.900182 2.590438 1.483725 17 C 5.908322 5.761678 4.991183 3.821418 2.455346 18 C 6.492110 5.910996 5.304213 4.363909 2.818570 19 C 5.941253 4.987334 4.491116 3.864086 2.422902 20 C 4.984034 3.929953 3.168299 2.666628 1.473652 21 C 5.514690 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689104 23 C 8.498931 8.396915 6.063805 4.791496 4.901589 24 C 8.812060 8.385777 6.017399 4.834619 4.750665 25 C 10.215644 9.658086 7.288919 6.184713 5.986741 26 C 11.294782 10.882615 8.483287 7.339633 7.202427 27 C 12.588224 12.072726 9.678472 8.584249 8.376416 28 C 12.910125 12.179156 9.842130 8.843020 8.525793 29 C 11.985290 11.105002 8.839460 7.917174 7.532835 30 C 10.620928 9.802409 7.515894 6.549923 6.205108 31 C 14.307710 13.514891 11.197315 10.235470 9.882681 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883739 4.047591 4.417642 34 H 5.199851 5.465488 4.172769 2.767811 2.221938 35 H 7.560443 6.962909 6.334098 5.356711 3.801080 36 H 5.993246 4.922230 2.756509 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879290 38 H 11.216931 11.001125 8.601444 7.405142 7.374349 39 H 13.435904 13.013460 10.601828 9.482850 9.313175 40 H 12.418661 11.381291 9.209837 8.389561 7.931415 41 H 9.949246 8.987080 6.786390 5.912696 5.499334 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128120 4.172697 4.686528 4.607343 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884358 5.635024 6.061654 6.220484 5.790627 25 C 6.137212 6.716025 6.954536 7.133707 6.849802 26 C 7.198877 7.755525 8.104085 8.401479 8.147727 27 C 8.404918 8.860937 9.076038 9.369869 9.204998 28 C 8.695285 9.062499 9.054501 9.247610 9.157029 29 C 7.845655 8.196694 8.046577 8.117280 8.028820 30 C 6.539364 6.989591 6.936497 6.983311 6.796676 31 C 10.057128 10.353641 10.262082 10.457755 10.434403 32 H 5.712750 6.406057 7.117409 6.712055 5.849985 33 H 5.494582 6.094569 5.990106 4.894996 3.895452 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621163 6.436070 7.254277 7.636088 7.173250 38 H 7.241255 7.862667 8.394008 8.766161 8.459465 39 H 9.260091 9.711652 9.997696 10.355015 10.196833 40 H 8.343254 8.613517 8.285564 8.266330 8.245370 41 H 5.996330 6.431475 6.234524 6.137915 5.939555 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484214 10.919357 33 H 5.014044 6.459856 8.786277 8.610981 9.787376 34 H 2.967342 3.102827 4.351221 4.743590 6.085915 35 H 4.877095 5.313050 6.774165 6.362221 7.073195 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206895 7.346003 43 H 3.050945 4.061719 6.028473 6.063869 7.327124 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655721 12.788381 11.412773 33 H 11.072761 12.192601 12.176364 11.025970 9.778861 34 H 7.005841 8.283799 8.744239 8.033591 6.708508 35 H 8.162858 9.021111 8.927814 7.947476 6.962977 36 H 6.255246 7.311950 7.287599 6.188085 4.900797 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728033 9.736737 8.631451 7.368798 43 H 8.446365 9.647116 9.872870 8.940231 7.632278 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136854 5.622682 6.053743 0.000000 35 H 10.050419 8.158380 6.985642 4.186687 0.000000 36 H 8.601268 6.922394 4.898860 3.975929 5.120999 37 H 6.633199 9.729433 9.759408 5.055984 7.586251 38 H 4.580810 11.775665 11.292000 6.888575 8.508581 39 H 2.671459 14.060661 13.174307 9.059517 9.920899 40 H 2.672927 13.270473 11.201642 8.650027 8.128291 41 H 4.597318 10.792738 8.889355 6.311403 6.307649 42 H 11.037768 5.196472 2.577769 4.780638 6.213937 43 H 11.225332 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497804 6.335630 4.948827 4.293529 0.000000 41 H 4.081673 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872164 10.704136 8.879266 43 H 3.184679 6.905693 8.509031 10.529498 9.356934 41 42 43 41 H 0.000000 42 H 6.531921 0.000000 43 H 6.980891 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183537 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432458098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000013 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3416 2670. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000677 0.000000120 -0.000000243 2 9 0.000000320 0.000001177 -0.000000184 3 9 0.000000827 -0.000000231 0.000000248 4 8 -0.000000447 -0.000000108 -0.000000060 5 1 -0.000000405 -0.000000144 -0.000000122 6 7 0.000000274 -0.000000494 0.000000255 7 7 -0.000000169 -0.000000404 -0.000000003 8 7 0.000000107 -0.000000446 0.000000238 9 7 -0.000000071 -0.000000100 -0.000000000 10 7 0.000000029 0.000000054 0.000000036 11 6 0.000000009 -0.000000283 -0.000000028 12 6 0.000000314 -0.000000533 0.000000096 13 6 0.000000016 -0.000000586 0.000000131 14 6 -0.000000050 -0.000000257 0.000000064 15 6 0.000000260 0.000000099 0.000000096 16 6 0.000000079 0.000000504 -0.000000070 17 6 0.000000363 0.000000808 -0.000000061 18 6 0.000000810 0.000000765 0.000000026 19 6 0.000000844 0.000000305 0.000000166 20 6 0.000000638 0.000000127 0.000000186 21 6 0.000000045 -0.000000185 0.000000061 22 6 -0.000000236 -0.000000049 -0.000000029 23 6 -0.000000722 0.000000170 -0.000000229 24 6 -0.000000374 0.000000076 -0.000000138 25 6 -0.000000329 0.000000058 -0.000000105 26 6 -0.000000615 0.000000186 -0.000000171 27 6 -0.000000487 0.000000247 -0.000000157 28 6 -0.000000138 0.000000079 -0.000000006 29 6 0.000000106 -0.000000117 0.000000104 30 6 0.000000038 -0.000000025 0.000000050 31 6 -0.000000073 0.000000010 -0.000000209 32 1 -0.000000193 -0.000000187 -0.000000010 33 1 0.000000618 -0.000000697 0.000000333 34 1 -0.000000173 0.000000528 -0.000000166 35 1 0.000000945 0.000000947 0.000000037 36 1 0.000000251 -0.000000385 0.000000150 37 1 -0.000000962 0.000000271 -0.000000315 38 1 -0.000000880 0.000000256 -0.000000303 39 1 -0.000000722 0.000000263 -0.000000271 40 1 0.000000423 -0.000000162 0.000000137 41 1 0.000000264 -0.000000148 0.000000101 42 1 0.000000326 -0.000000686 0.000000241 43 1 -0.000000183 -0.000000822 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000059 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 175 DE= 2.27D-11 DEPred=-9.26D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00061 0.00266 0.00360 0.00570 0.00869 Eigenvalues --- 0.01281 0.01537 0.01626 0.01670 0.01830 Eigenvalues --- 0.01905 0.01969 0.02042 0.02081 0.02112 Eigenvalues --- 0.02125 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02225 0.02234 0.02274 0.02307 0.02405 Eigenvalues --- 0.02471 0.02553 0.02590 0.02637 0.02850 Eigenvalues --- 0.02935 0.03852 0.04415 0.05275 0.05713 Eigenvalues --- 0.05870 0.05929 0.06584 0.06713 0.07581 Eigenvalues --- 0.08189 0.08472 0.09289 0.10450 0.12297 Eigenvalues --- 0.13181 0.14454 0.15765 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16400 0.17879 0.19460 0.20697 0.21128 Eigenvalues --- 0.22037 0.22590 0.22700 0.23011 0.23955 Eigenvalues --- 0.24056 0.24205 0.24457 0.24525 0.24988 Eigenvalues --- 0.25108 0.25852 0.26376 0.27092 0.28371 Eigenvalues --- 0.29504 0.30575 0.30813 0.31996 0.32823 Eigenvalues --- 0.33227 0.34379 0.34782 0.34969 0.35153 Eigenvalues --- 0.35312 0.35373 0.35403 0.35454 0.35473 Eigenvalues --- 0.35492 0.35651 0.35712 0.35777 0.35891 Eigenvalues --- 0.36003 0.36243 0.37528 0.41097 0.42560 Eigenvalues --- 0.42736 0.43486 0.45558 0.46124 0.46909 Eigenvalues --- 0.46981 0.48189 0.49035 0.49156 0.49862 Eigenvalues --- 0.51388 0.51734 0.52387 0.53292 0.54478 Eigenvalues --- 0.54732 0.56742 0.57535 0.59563 0.61262 Eigenvalues --- 0.64890 0.69788 1.32681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.14596982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62321 0.37679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000024 0.000004 NO Predicted change in Energy=-2.002919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674399 5.298340 7.287575 2 9 0 -1.138054 7.910591 3.752453 3 9 0 3.818694 9.714059 3.890299 4 8 0 3.131782 5.688423 4.876425 5 1 0 3.392932 5.428575 3.966932 6 7 0 5.362015 7.361395 0.982711 7 7 0 4.546658 5.968689 2.548580 8 7 0 5.013009 7.103280 3.124373 9 7 0 2.002957 7.549962 8.467923 10 7 0 -0.396915 9.351691 15.462550 11 6 0 4.776064 6.175407 1.265692 12 6 0 5.488619 7.918867 2.171552 13 6 0 4.923091 7.276431 4.564236 14 6 0 3.513657 7.003141 5.051568 15 6 0 2.371905 8.053209 4.904677 16 6 0 1.031607 7.535120 4.535047 17 6 0 0.075977 8.370243 4.094166 18 6 0 0.272281 9.802968 4.216013 19 6 0 1.549433 10.217252 4.189899 20 6 0 2.586973 9.407349 4.364585 21 6 0 3.010202 7.632045 6.282840 22 6 0 2.259029 6.940584 7.350207 23 6 0 1.041803 5.497520 8.870137 24 6 0 1.310579 6.747819 9.347472 25 6 0 0.937081 7.290388 10.666672 26 6 0 0.276728 6.508460 11.620263 27 6 0 -0.068617 7.033698 12.852572 28 6 0 0.244936 8.362044 13.155135 29 6 0 0.905558 9.152205 12.211243 30 6 0 1.246203 8.617257 10.980712 31 6 0 -0.110349 8.910282 14.432089 32 1 0 4.511054 5.444701 0.515191 33 1 0 5.902959 8.892660 2.386250 34 1 0 0.828066 6.477935 4.636193 35 1 0 -0.575455 10.420228 4.506561 36 1 0 3.610371 8.438048 6.691616 37 1 0 0.516723 4.688300 9.354593 38 1 0 0.028923 5.475493 11.404443 39 1 0 -0.579902 6.420411 13.585476 40 1 0 1.148364 10.182078 12.446461 41 1 0 1.757879 9.222418 10.243101 42 1 0 5.251692 8.282829 4.804691 43 1 0 5.584090 6.553605 5.049829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170710 4.307264 0.981273 0.000000 6 N 7.589863 7.086889 4.046102 4.788922 4.064315 7 N 5.581874 6.126683 4.044495 2.738482 1.906445 8 N 5.633504 6.235528 2.971397 2.934369 2.477740 9 N 2.563391 5.677293 5.379113 4.199813 5.166356 10 N 9.356827 11.821693 12.321512 11.744671 12.724111 11 C 6.830274 6.646175 4.508568 3.997274 3.125302 12 C 6.898487 6.812644 2.994237 4.224440 3.717102 13 C 4.677972 6.148059 2.759694 2.414129 2.472394 14 C 3.359903 4.914223 2.964906 1.380213 1.915795 15 C 3.708641 3.696996 2.424991 2.484034 2.968260 16 C 3.604549 2.336849 3.596016 2.817369 3.214987 17 C 4.710563 1.342356 3.981876 4.140294 4.435289 18 C 5.629574 2.405208 3.562448 5.053946 5.379203 19 C 5.814371 3.568562 2.343610 4.846178 5.136111 20 C 5.124511 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867081 3.273025 2.402177 3.219502 22 C 1.744328 5.042313 4.700604 2.906752 3.875366 23 C 1.715912 6.063446 7.091481 4.511562 5.438196 24 C 2.544903 6.217079 6.698504 4.942607 5.918345 25 C 3.991264 7.245499 7.752232 6.396090 7.374555 26 C 4.710633 8.116034 9.087009 7.369067 8.333688 27 C 6.084305 9.204607 10.130047 8.698922 9.670229 28 C 6.771846 9.514562 10.021819 9.166197 10.145846 29 C 6.299675 8.790283 8.834033 8.411505 9.381957 30 C 4.983756 7.644068 7.621984 7.028215 7.998078 31 C 8.202167 10.775443 11.278863 10.592569 11.572155 32 H 7.343924 6.962249 5.486177 4.580628 3.628357 33 H 7.404245 7.239257 2.698337 4.914013 4.560557 34 H 3.022838 2.588267 4.469084 2.447069 2.850895 35 H 6.247369 2.680201 4.492994 6.022490 6.399680 36 H 3.736432 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671237 8.125255 5.281360 6.152030 38 H 4.437069 8.114461 9.422853 7.231051 8.163046 39 H 6.782660 9.960949 11.144156 9.495261 10.453877 40 H 7.123322 9.272170 8.975389 9.023987 9.976788 41 H 4.913297 7.227435 6.696772 6.570992 7.513783 42 H 5.279101 6.486495 2.222164 3.351135 3.507648 43 H 4.676418 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235668 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606270 13 C 3.609320 2.432028 1.453021 4.882701 12.303756 14 C 4.483343 2.898643 2.443801 3.775276 11.366478 15 C 4.980079 3.824391 3.323744 3.617471 10.991865 16 C 5.603723 4.330744 4.245945 4.051080 11.169195 17 C 6.216199 5.305025 5.188447 4.849316 11.420465 18 C 6.505453 5.979325 5.563676 5.113709 11.275463 19 C 5.742626 5.452300 4.777920 5.061779 11.472146 20 C 4.829478 4.354609 3.568264 4.541844 11.492237 21 C 5.804795 4.367167 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184212 7.243486 7.166780 2.301763 7.770744 24 C 9.314496 7.569953 7.249917 1.377109 6.862206 25 C 10.647262 8.982169 8.575224 2.457228 5.387853 26 C 11.821386 10.040871 9.745066 3.741904 4.827104 27 C 13.057287 11.340514 10.975682 4.876791 3.506118 28 C 13.242118 11.693244 11.177440 5.071496 2.591436 29 C 12.212573 10.805528 10.180395 4.217098 3.508166 30 C 10.884720 9.434446 8.843247 2.833003 4.829710 31 C 14.602451 13.098033 12.545058 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348442 14.522009 34 H 5.889408 4.294809 4.493373 4.148706 11.268055 35 H 7.551658 7.062997 6.644059 5.529831 11.009421 36 H 6.067869 4.913157 4.058844 2.554944 9.686195 37 H 10.035471 8.012589 8.053840 3.344276 7.738804 38 H 11.857950 9.953868 9.800528 4.101632 5.628009 39 H 13.965010 12.177798 11.881988 5.842636 3.485584 40 H 12.535098 11.281361 10.550630 4.846352 3.489157 41 H 10.109798 8.807365 8.109432 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950822 12.109467 43 H 4.152504 2.770314 2.082224 5.049812 12.329901 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610196 1.516141 0.000000 15 C 4.748508 4.147520 2.688463 1.558145 0.000000 16 C 5.153490 5.059479 3.900182 2.590438 1.483726 17 C 5.908332 5.761673 4.991183 3.821418 2.455346 18 C 6.492123 5.910993 5.304214 4.363910 2.818570 19 C 5.941267 4.987332 4.491116 3.864086 2.422902 20 C 4.984045 3.929951 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471401 1.576114 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498930 8.396912 6.063803 4.791495 4.901590 24 C 8.812060 8.385773 6.017393 4.834618 4.750671 25 C 10.215645 9.658082 7.288910 6.184711 5.986752 26 C 11.294781 10.882610 8.483277 7.339631 7.202438 27 C 12.588223 12.072720 9.678460 8.584246 8.376430 28 C 12.910126 12.179150 9.842115 8.843017 8.525809 29 C 11.985292 11.104997 8.839447 7.917171 7.532852 30 C 10.620930 9.802405 7.515883 6.549921 6.205123 31 C 14.307710 13.514885 11.197299 10.235467 9.882699 32 H 1.080469 3.133793 4.463158 4.899209 5.536051 33 H 3.147857 1.079836 2.883740 4.047587 4.417634 34 H 5.199855 5.465482 4.172769 2.767811 2.221938 35 H 7.560456 6.962906 6.334098 5.356712 3.801080 36 H 5.993249 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216929 11.001119 8.601436 7.405140 7.374357 39 H 13.435902 13.013454 10.601815 9.482847 9.313188 40 H 12.418664 11.381287 9.209822 8.389559 7.931434 41 H 9.949250 8.987077 6.786379 5.912695 5.499349 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187089 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059667 3.632842 2.647740 22 C 3.128125 4.172702 4.686532 4.607345 3.886698 23 C 4.790086 5.656435 6.386699 6.666198 6.162330 24 C 4.884373 5.635044 6.061672 6.220496 5.790634 25 C 6.137235 6.716057 6.954569 7.133729 6.849815 26 C 7.198899 7.755557 8.104118 8.401502 8.147740 27 C 8.404947 8.860978 9.076080 9.369899 9.205015 28 C 8.695318 9.062547 9.054552 9.247646 9.157050 29 C 7.845688 8.196743 8.046629 8.117318 8.028842 30 C 6.539393 6.989632 6.936540 6.983343 6.796694 31 C 10.057165 10.353695 10.262139 10.457796 10.434427 32 H 5.712762 6.406073 7.117427 6.712073 5.850000 33 H 5.494571 6.094556 5.990094 4.894985 3.895443 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697516 2.720655 37 H 5.621166 6.436074 7.254280 7.636089 7.173251 38 H 7.241273 7.862693 8.394033 8.766178 8.459475 39 H 9.260119 9.711693 9.997737 10.355044 10.196849 40 H 8.343290 8.613570 8.285622 8.266372 8.245395 41 H 5.996358 6.431515 6.234567 6.137947 5.939575 42 H 4.294286 5.224989 5.239456 4.222165 2.925571 43 H 4.685454 5.878161 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348450 7.350288 9.046746 9.484215 10.919360 33 H 5.014041 6.459853 8.786273 8.610976 9.787370 34 H 2.967344 3.102833 4.351228 4.743606 6.085938 35 H 4.877096 5.313055 6.774170 6.362243 7.073234 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729307 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206890 7.345994 43 H 3.050943 4.061715 6.028469 6.063856 7.327105 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255537 13.655725 12.788386 11.412778 33 H 11.072754 12.192594 12.176357 11.025963 9.778855 34 H 7.005865 8.283827 8.744271 8.033623 6.708536 35 H 8.162898 9.021163 8.927877 7.947541 6.963029 36 H 6.255242 7.311944 7.287592 6.188078 4.900791 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728021 9.736724 8.631437 7.368787 43 H 8.446345 9.647092 9.872841 8.940203 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136889 5.622689 6.053732 0.000000 35 H 10.050491 8.158399 6.985630 4.186687 0.000000 36 H 8.601260 6.922397 4.898858 3.975931 5.121001 37 H 6.633198 9.729432 9.759404 5.055989 7.586255 38 H 4.580809 11.775664 11.291994 6.888594 8.508611 39 H 2.671459 14.060662 13.174300 9.059545 9.920951 40 H 2.672927 13.270480 11.201635 8.650061 8.128363 41 H 4.597317 10.792745 8.889349 6.311430 6.307701 42 H 11.037752 5.196473 2.577770 4.780638 6.213936 43 H 11.225300 4.789992 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619232 2.249335 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497797 6.335630 4.948827 4.293529 0.000000 41 H 4.081667 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872157 10.704124 8.879251 43 H 3.184675 6.905691 8.509014 10.529474 9.356904 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980868 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183523 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2423657060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000028 0.000015 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2227 166. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000648 0.000000074 -0.000000156 2 9 0.000000216 0.000001154 -0.000000143 3 9 0.000000693 -0.000000236 0.000000264 4 8 -0.000000364 -0.000000119 -0.000000125 5 1 -0.000000475 -0.000000075 -0.000000050 6 7 0.000000303 -0.000000364 0.000000055 7 7 -0.000000236 -0.000000248 0.000000062 8 7 0.000000062 -0.000000620 -0.000000040 9 7 -0.000000183 -0.000000025 -0.000000007 10 7 -0.000000093 0.000000081 -0.000000104 11 6 -0.000000160 -0.000000290 0.000000162 12 6 0.000000465 -0.000000638 0.000000399 13 6 0.000000107 -0.000000602 0.000000174 14 6 -0.000000040 -0.000000256 -0.000000020 15 6 0.000000255 0.000000091 0.000000016 16 6 0.000000184 0.000000479 -0.000000082 17 6 0.000000400 0.000000813 -0.000000075 18 6 0.000000758 0.000000707 0.000000089 19 6 0.000000965 0.000000477 0.000000164 20 6 0.000000705 0.000000036 0.000000129 21 6 0.000000053 -0.000000184 0.000000009 22 6 -0.000000155 -0.000000097 -0.000000053 23 6 -0.000000667 0.000000174 -0.000000215 24 6 -0.000000384 0.000000018 -0.000000090 25 6 -0.000000268 0.000000055 -0.000000083 26 6 -0.000000544 0.000000147 -0.000000254 27 6 -0.000000567 0.000000037 -0.000000217 28 6 -0.000000184 0.000000025 -0.000000138 29 6 0.000000176 0.000000056 -0.000000059 30 6 0.000000081 -0.000000121 -0.000000022 31 6 -0.000000082 0.000000163 0.000000280 32 1 -0.000000267 -0.000000143 -0.000000042 33 1 0.000000663 -0.000000718 0.000000308 34 1 -0.000000183 0.000000567 -0.000000155 35 1 0.000000929 0.000000960 0.000000086 36 1 0.000000251 -0.000000389 0.000000157 37 1 -0.000000950 0.000000284 -0.000000333 38 1 -0.000000845 0.000000262 -0.000000272 39 1 -0.000000750 0.000000255 -0.000000224 40 1 0.000000373 -0.000000099 0.000000147 41 1 0.000000265 -0.000000137 0.000000109 42 1 0.000000311 -0.000000738 0.000000228 43 1 -0.000000170 -0.000000815 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001154 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000095 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 176 DE= -1.18D-11 DEPred=-2.00D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00056 0.00273 0.00347 0.00592 0.00865 Eigenvalues --- 0.01283 0.01541 0.01622 0.01676 0.01830 Eigenvalues --- 0.01906 0.01976 0.02040 0.02082 0.02113 Eigenvalues --- 0.02124 0.02170 0.02181 0.02199 0.02209 Eigenvalues --- 0.02225 0.02234 0.02274 0.02303 0.02406 Eigenvalues --- 0.02482 0.02556 0.02589 0.02632 0.02863 Eigenvalues --- 0.02969 0.03858 0.04408 0.05274 0.05719 Eigenvalues --- 0.05869 0.05937 0.06595 0.06713 0.07576 Eigenvalues --- 0.08189 0.08468 0.09288 0.10452 0.12295 Eigenvalues --- 0.13183 0.14438 0.15738 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16064 Eigenvalues --- 0.16388 0.17871 0.19461 0.20564 0.21132 Eigenvalues --- 0.22029 0.22594 0.22719 0.23006 0.23953 Eigenvalues --- 0.24027 0.24203 0.24435 0.24519 0.24987 Eigenvalues --- 0.25109 0.25849 0.26324 0.27093 0.28370 Eigenvalues --- 0.29510 0.30468 0.30822 0.31966 0.32811 Eigenvalues --- 0.33211 0.34378 0.34754 0.34958 0.35145 Eigenvalues --- 0.35289 0.35373 0.35382 0.35451 0.35469 Eigenvalues --- 0.35484 0.35647 0.35702 0.35782 0.35889 Eigenvalues --- 0.36000 0.36242 0.37432 0.41083 0.42563 Eigenvalues --- 0.42735 0.43218 0.45633 0.46120 0.46887 Eigenvalues --- 0.46941 0.48197 0.49042 0.49165 0.49787 Eigenvalues --- 0.51382 0.51729 0.52387 0.53201 0.54272 Eigenvalues --- 0.54704 0.56671 0.57510 0.59551 0.61073 Eigenvalues --- 0.64882 0.69674 1.32601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.23207019D-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: 0.58762 0.41238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 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D110 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.364729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674450 5.298318 7.287593 2 9 0 -1.138054 7.910597 3.752512 3 9 0 3.818701 9.714053 3.890304 4 8 0 3.131792 5.688415 4.876421 5 1 0 3.392922 5.428574 3.966921 6 7 0 5.361987 7.361411 0.982690 7 7 0 4.546625 5.968703 2.548554 8 7 0 5.012998 7.103281 3.124354 9 7 0 2.002979 7.549952 8.467926 10 7 0 -0.396991 9.351723 15.462509 11 6 0 4.776020 6.175429 1.265666 12 6 0 5.488611 7.918869 2.171535 13 6 0 4.923100 7.276421 4.564219 14 6 0 3.513672 7.003131 5.051566 15 6 0 2.371920 8.053202 4.904692 16 6 0 1.031616 7.535118 4.535077 17 6 0 0.075983 8.370245 4.094211 18 6 0 0.272292 9.802969 4.216060 19 6 0 1.549445 10.217251 4.189932 20 6 0 2.586985 9.407344 4.364602 21 6 0 3.010230 7.632031 6.282846 22 6 0 2.259062 6.940569 7.350216 23 6 0 1.041846 5.497502 8.870151 24 6 0 1.310605 6.747808 9.347478 25 6 0 0.937089 7.290385 10.666670 26 6 0 0.276721 6.508463 11.620256 27 6 0 -0.068643 7.033709 12.852555 28 6 0 0.244903 8.362058 13.155113 29 6 0 0.905540 9.152213 12.211227 30 6 0 1.246205 8.617256 10.980705 31 6 0 -0.110405 8.910306 14.432057 32 1 0 4.510991 5.444735 0.515161 33 1 0 5.902968 8.892654 2.386238 34 1 0 0.828074 6.477934 4.636223 35 1 0 -0.575439 10.420230 4.506621 36 1 0 3.610405 8.438031 6.691620 37 1 0 0.516773 4.688280 9.354610 38 1 0 0.028920 5.475495 11.404439 39 1 0 -0.579941 6.420428 13.585455 40 1 0 1.148341 10.182088 12.446442 41 1 0 1.757892 9.222412 10.243098 42 1 0 5.251707 8.282816 4.804677 43 1 0 5.584103 6.553589 5.049798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218331 0.000000 3 F 5.969765 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170702 4.307260 0.981273 0.000000 6 N 7.589866 7.086893 4.046094 4.788927 4.064321 7 N 5.581871 6.126667 4.044480 2.738481 1.906445 8 N 5.633503 6.235527 2.971390 2.934370 2.477743 9 N 2.563391 5.677260 5.379108 4.199815 5.166356 10 N 9.356828 11.821592 12.321497 11.744676 12.724115 11 C 6.830275 6.646164 4.508552 3.997276 3.125304 12 C 6.898490 6.812654 2.994237 4.224445 3.717108 13 C 4.677968 6.148060 2.759694 2.414129 2.472397 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708648 3.696996 2.424991 2.484034 2.968254 16 C 3.604560 2.336849 3.596016 2.817369 3.214980 17 C 4.710576 1.342356 3.981876 4.140294 4.435281 18 C 5.629587 2.405208 3.562448 5.053947 5.379195 19 C 5.814381 3.568563 2.343610 4.846179 5.136104 20 C 5.124518 4.060889 1.355047 3.793311 4.079006 21 C 2.870547 4.867079 3.273026 2.402177 3.219501 22 C 1.744329 5.042304 4.700604 2.906753 3.875365 23 C 1.715912 6.063433 7.091481 4.511563 5.438196 24 C 2.544903 6.217045 6.698500 4.942609 5.918346 25 C 3.991265 7.245444 7.752225 6.396093 7.374557 26 C 4.710633 8.115969 9.087001 7.369071 8.333691 27 C 6.084305 9.204529 10.130036 8.698926 9.670232 28 C 6.771847 9.514478 10.021807 9.166201 10.145848 29 C 6.299675 8.790207 8.834021 8.411508 9.381958 30 C 4.983756 7.644006 7.621974 7.028217 7.998078 31 C 8.202167 10.775350 11.278850 10.592573 11.572158 32 H 7.343925 6.962229 5.486159 4.580629 3.628359 33 H 7.404248 7.239278 2.698348 4.914019 4.560563 34 H 3.022848 2.588267 4.469084 2.447070 2.850889 35 H 6.247382 2.680201 4.492994 6.022491 6.399672 36 H 3.736430 5.609314 3.085286 3.329325 4.065478 37 H 2.446410 6.671227 8.125255 5.281361 6.152029 38 H 4.437069 8.114402 9.422847 7.231055 8.163050 39 H 6.782660 9.960867 11.144146 9.495266 10.453881 40 H 7.123322 9.272091 8.975376 9.023989 9.976788 41 H 4.913297 7.227383 6.696763 6.570993 7.513782 42 H 5.279097 6.486497 2.222167 3.351135 3.507650 43 H 4.676411 6.979386 3.801265 2.606226 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149268 0.000000 10 N 15.709626 14.235674 13.658461 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206266 14.606279 13 C 3.609320 2.432028 1.453021 4.882710 12.303780 14 C 4.483345 2.898638 2.443800 3.775278 11.366482 15 C 4.980077 3.824377 3.323740 3.617460 10.991839 16 C 5.603725 4.330729 4.245942 4.051058 11.169143 17 C 6.216200 5.305007 5.188443 4.849287 11.420386 18 C 6.505450 5.979305 5.563671 5.113681 11.275380 19 C 5.742621 5.452281 4.777914 5.061760 11.472086 20 C 4.829472 4.354592 3.568258 4.541832 11.492204 21 C 5.804795 4.367162 3.777133 2.407461 9.941464 22 C 7.095818 5.406794 5.046638 1.298538 8.870039 23 C 9.184215 7.243486 7.166782 2.301763 7.770744 24 C 9.314498 7.569953 7.249921 1.377109 6.862206 25 C 10.647264 8.982171 8.575230 2.457228 5.387853 26 C 11.821389 10.040876 9.745075 3.741904 4.827104 27 C 13.057290 11.340519 10.975693 4.876792 3.506118 28 C 13.242120 11.693248 11.177450 5.071496 2.591436 29 C 12.212572 10.805530 10.180403 4.217097 3.508166 30 C 10.884719 9.434446 8.843252 2.833003 4.829711 31 C 14.602453 13.098038 12.545069 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348448 14.522022 34 H 5.889414 4.294799 4.493373 4.148684 11.268005 35 H 7.551655 7.062978 6.644053 5.529799 11.009316 36 H 6.067868 4.913154 4.058844 2.554950 9.686205 37 H 10.035475 8.012589 8.053842 3.344276 7.738805 38 H 11.857956 9.953873 9.800537 4.101632 5.628009 39 H 13.965015 12.177804 11.881999 5.842637 3.485584 40 H 12.535096 11.281361 10.550637 4.846352 3.489158 41 H 10.109796 8.807363 8.109436 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950830 12.109490 43 H 4.152503 2.770320 2.082225 5.049831 12.329947 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610200 1.516141 0.000000 15 C 4.748498 4.147524 2.688462 1.558145 0.000000 16 C 5.153480 5.059486 3.900182 2.590438 1.483725 17 C 5.908319 5.761681 4.991183 3.821418 2.455346 18 C 6.492106 5.910998 5.304213 4.363909 2.818570 19 C 5.941249 4.987335 4.491116 3.864086 2.422902 20 C 4.984030 3.929953 3.168298 2.666628 1.473652 21 C 5.514689 4.809109 2.595999 1.471400 1.576113 22 C 6.628896 6.181084 3.869325 2.619494 2.689104 23 C 8.498931 8.396916 6.063805 4.791496 4.901588 24 C 8.812060 8.385778 6.017402 4.834620 4.750662 25 C 10.215644 9.658088 7.288922 6.184713 5.986737 26 C 11.294783 10.882618 8.483293 7.339634 7.202421 27 C 12.588225 12.072729 9.678478 8.584250 8.376410 28 C 12.910125 12.179158 9.842135 8.843020 8.525787 29 C 11.985289 11.105003 8.839464 7.917174 7.532831 30 C 10.620927 9.802410 7.515896 6.549923 6.205105 31 C 14.307710 13.514893 11.197321 10.235471 9.882675 32 H 1.080469 3.133793 4.463158 4.899206 5.536037 33 H 3.147857 1.079836 2.883739 4.047593 4.417645 34 H 5.199850 5.465491 4.172770 2.767811 2.221938 35 H 7.560439 6.962912 6.334097 5.356711 3.801080 36 H 5.993246 4.922230 2.756509 2.181300 2.207951 37 H 9.261955 9.314099 7.004430 5.732026 5.879289 38 H 11.216932 11.001128 8.601450 7.405144 7.374343 39 H 13.435905 13.013463 10.601835 9.482851 9.313168 40 H 12.418659 11.381292 9.209840 8.389561 7.931411 41 H 9.949245 8.987080 6.786390 5.912695 5.499332 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887886 3.187085 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734286 4.059665 3.632842 2.647741 22 C 3.128118 4.172695 4.686526 4.607342 3.886696 23 C 4.790079 5.656426 6.386691 6.666193 6.162328 24 C 4.884352 5.635016 6.061646 6.220479 5.790624 25 C 6.137203 6.716012 6.954524 7.133699 6.849798 26 C 7.198864 7.755507 8.104067 8.401467 8.147720 27 C 8.404905 8.860917 9.076017 9.369855 9.204991 28 C 8.695273 9.062481 9.054482 9.247597 9.157023 29 C 7.845646 8.196681 8.046563 8.117271 8.028815 30 C 6.539358 6.989581 6.936487 6.983304 6.796672 31 C 10.057116 10.353622 10.262061 10.457741 10.434396 32 H 5.712747 6.406052 7.117403 6.712049 5.849980 33 H 5.494587 6.094575 5.990112 4.895001 3.895456 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386715 4.374294 3.697516 2.720656 37 H 5.621161 6.436067 7.254275 7.636087 7.173250 38 H 7.241242 7.862647 8.393989 8.766148 8.459458 39 H 9.260076 9.711630 9.997673 10.354999 10.196824 40 H 8.343247 8.613506 8.285552 8.266322 8.245366 41 H 5.996327 6.431471 6.234520 6.137912 5.939554 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348444 7.350285 9.046746 9.484213 10.919356 33 H 5.014046 6.459858 8.786279 8.610983 9.787378 34 H 2.967342 3.102825 4.351218 4.743584 6.085906 35 H 4.877094 5.313047 6.774161 6.362211 7.073180 36 H 1.084869 2.121855 4.471041 3.898656 4.925925 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206897 7.346006 43 H 3.050946 4.061721 6.028475 6.063873 7.327131 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255534 13.655720 12.788379 11.412771 33 H 11.072764 12.192605 12.176367 11.025972 9.778863 34 H 7.005829 8.283786 8.744227 8.033583 6.708502 35 H 8.162836 9.021085 8.927791 7.947459 6.962964 36 H 6.255249 7.311952 7.287601 6.188087 4.900798 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622698 9.728039 9.736742 8.631454 7.368800 43 H 8.446375 9.647128 9.872880 8.940238 7.632283 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463385 4.162533 0.000000 34 H 10.136842 5.622680 6.053747 0.000000 35 H 10.050393 8.158375 6.985648 4.186687 0.000000 36 H 8.601270 6.922393 4.898861 3.975929 5.120998 37 H 6.633199 9.729433 9.759409 5.055981 7.586249 38 H 4.580810 11.775665 11.292004 6.888561 8.508557 39 H 2.671459 14.060660 13.174311 9.059502 9.920870 40 H 2.672927 13.270471 11.201644 8.650020 8.128276 41 H 4.597318 10.792736 8.889355 6.311400 6.307643 42 H 11.037773 5.196472 2.577769 4.780639 6.213937 43 H 11.225343 4.789997 3.559137 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249334 0.000000 39 H 8.315930 4.701401 2.453659 0.000000 40 H 6.497805 6.335631 4.948827 4.293529 0.000000 41 H 4.081673 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872170 10.704143 8.879269 43 H 3.184680 6.905695 8.509042 10.529512 9.356940 41 42 43 41 H 0.000000 42 H 6.531921 0.000000 43 H 6.980893 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183542 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2435721140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000045 -0.000026 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2577 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3325 1220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000646 0.000000129 -0.000000257 2 9 0.000000285 0.000001178 -0.000000186 3 9 0.000000859 -0.000000222 0.000000233 4 8 -0.000000473 -0.000000090 -0.000000056 5 1 -0.000000387 -0.000000143 -0.000000132 6 7 0.000000242 -0.000000529 0.000000239 7 7 -0.000000208 -0.000000396 -0.000000034 8 7 0.000000175 -0.000000463 0.000000312 9 7 -0.000000085 -0.000000117 -0.000000017 10 7 0.000000032 0.000000041 -0.000000027 11 6 -0.000000016 -0.000000280 -0.000000067 12 6 0.000000343 -0.000000513 0.000000091 13 6 -0.000000012 -0.000000568 0.000000115 14 6 -0.000000060 -0.000000240 0.000000046 15 6 0.000000217 0.000000058 0.000000057 16 6 0.000000088 0.000000508 -0.000000071 17 6 0.000000450 0.000000777 -0.000000027 18 6 0.000000765 0.000000767 0.000000039 19 6 0.000000854 0.000000339 0.000000181 20 6 0.000000625 0.000000075 0.000000199 21 6 0.000000040 -0.000000192 0.000000094 22 6 -0.000000255 -0.000000049 -0.000000026 23 6 -0.000000724 0.000000160 -0.000000228 24 6 -0.000000365 0.000000116 -0.000000123 25 6 -0.000000328 0.000000052 -0.000000092 26 6 -0.000000585 0.000000196 -0.000000168 27 6 -0.000000474 0.000000190 -0.000000179 28 6 -0.000000124 0.000000080 -0.000000061 29 6 0.000000102 -0.000000097 0.000000056 30 6 0.000000019 -0.000000029 0.000000052 31 6 -0.000000106 0.000000052 -0.000000079 32 1 -0.000000203 -0.000000176 -0.000000005 33 1 0.000000642 -0.000000696 0.000000339 34 1 -0.000000168 0.000000570 -0.000000175 35 1 0.000000954 0.000000942 0.000000035 36 1 0.000000265 -0.000000387 0.000000155 37 1 -0.000000963 0.000000261 -0.000000308 38 1 -0.000000864 0.000000252 -0.000000288 39 1 -0.000000717 0.000000260 -0.000000253 40 1 0.000000403 -0.000000153 0.000000140 41 1 0.000000250 -0.000000144 0.000000103 42 1 0.000000335 -0.000000689 0.000000246 43 1 -0.000000184 -0.000000832 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 177 DE= -2.27D-12 DEPred=-4.36D-11 R= 5.21D-02 Trust test= 5.21D-02 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00056 0.00272 0.00356 0.00584 0.00868 Eigenvalues --- 0.01282 0.01539 0.01623 0.01673 0.01830 Eigenvalues --- 0.01906 0.01971 0.02040 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02477 0.02554 0.02590 0.02634 0.02854 Eigenvalues --- 0.02951 0.03855 0.04410 0.05275 0.05716 Eigenvalues --- 0.05871 0.05933 0.06590 0.06711 0.07578 Eigenvalues --- 0.08189 0.08468 0.09289 0.10451 0.12296 Eigenvalues --- 0.13181 0.14442 0.15745 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16391 0.17876 0.19460 0.20617 0.21130 Eigenvalues --- 0.22031 0.22593 0.22711 0.23008 0.23954 Eigenvalues --- 0.24038 0.24205 0.24445 0.24520 0.24987 Eigenvalues --- 0.25108 0.25850 0.26334 0.27093 0.28370 Eigenvalues --- 0.29510 0.30501 0.30820 0.31976 0.32813 Eigenvalues --- 0.33215 0.34379 0.34766 0.34961 0.35148 Eigenvalues --- 0.35297 0.35373 0.35389 0.35452 0.35470 Eigenvalues --- 0.35485 0.35648 0.35704 0.35780 0.35890 Eigenvalues --- 0.36001 0.36242 0.37470 0.41084 0.42562 Eigenvalues --- 0.42736 0.43287 0.45602 0.46122 0.46901 Eigenvalues --- 0.46962 0.48195 0.49040 0.49156 0.49817 Eigenvalues --- 0.51383 0.51734 0.52387 0.53254 0.54339 Eigenvalues --- 0.54710 0.56714 0.57516 0.59553 0.61119 Eigenvalues --- 0.64885 0.69695 1.32624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.59297955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.64547670D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 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-0.00000 -2.56729 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35270 0.00000 0.00000 0.00000 0.00000 -2.35269 D46 0.21415 -0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08182 0.00000 0.00000 0.00000 0.00000 0.08182 D54 3.06644 -0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 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-0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000028 0.000004 NO Predicted change in Energy=-8.108572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674410 5.298334 7.287578 2 9 0 -1.138052 7.910609 3.752473 3 9 0 3.818705 9.714055 3.890304 4 8 0 3.131779 5.688420 4.876421 5 1 0 3.392923 5.428574 3.966926 6 7 0 5.362006 7.361396 0.982705 7 7 0 4.546643 5.968690 2.548570 8 7 0 5.013005 7.103275 3.124367 9 7 0 2.002964 7.549958 8.467924 10 7 0 -0.396944 9.351701 15.462535 11 6 0 4.776046 6.175411 1.265683 12 6 0 5.488618 7.918862 2.171547 13 6 0 4.923094 7.276421 4.564231 14 6 0 3.513661 7.003136 5.051567 15 6 0 2.371913 8.053209 4.904683 16 6 0 1.031611 7.535127 4.535057 17 6 0 0.075983 8.370255 4.094182 18 6 0 0.272294 9.802980 4.216031 19 6 0 1.549448 10.217258 4.189913 20 6 0 2.586985 9.407349 4.364593 21 6 0 3.010212 7.632039 6.282843 22 6 0 2.259038 6.940579 7.350210 23 6 0 1.041812 5.497515 8.870140 24 6 0 1.310585 6.747815 9.347473 25 6 0 0.937083 7.290386 10.666671 26 6 0 0.276752 6.508450 11.620272 27 6 0 -0.068600 7.033691 12.852577 28 6 0 0.244923 8.362047 13.155127 29 6 0 0.905523 9.152216 12.211226 30 6 0 1.246175 8.617264 10.980698 31 6 0 -0.110370 8.910289 14.432078 32 1 0 4.511027 5.444711 0.515179 33 1 0 5.902967 8.892650 2.386248 34 1 0 0.828066 6.477943 4.636201 35 1 0 -0.575438 10.420243 4.506583 36 1 0 3.610386 8.438038 6.691619 37 1 0 0.516730 4.688296 9.354594 38 1 0 0.028973 5.475475 11.404463 39 1 0 -0.579867 6.420399 13.585489 40 1 0 1.148306 10.182096 12.446434 41 1 0 1.757835 9.222431 10.243080 42 1 0 5.251700 8.282816 4.804688 43 1 0 5.584092 6.553590 5.049819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741254 5.170708 4.307263 0.981273 0.000000 6 N 7.589863 7.086889 4.046099 4.788923 4.064316 7 N 5.581872 6.126679 4.044490 2.738481 1.906444 8 N 5.633503 6.235528 2.971395 2.934369 2.477740 9 N 2.563391 5.677282 5.379111 4.199814 5.166356 10 N 9.356827 11.821656 12.321507 11.744672 12.724113 11 C 6.830273 6.646171 4.508563 3.997275 3.125302 12 C 6.898487 6.812646 2.994237 4.224441 3.717103 13 C 4.677970 6.148060 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817368 3.214986 17 C 4.710568 1.342356 3.981876 4.140294 4.435287 18 C 5.629580 2.405208 3.562448 5.053946 5.379201 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063444 7.091482 4.511562 5.438196 24 C 2.544903 6.217069 6.698503 4.942607 5.918345 25 C 3.991265 7.245481 7.752230 6.396091 7.374556 26 C 4.710633 8.116032 9.087009 7.369067 8.333688 27 C 6.084304 9.204598 10.130046 8.698922 9.670229 28 C 6.771846 9.514532 10.021816 9.166198 10.145846 29 C 6.299674 8.790238 8.834027 8.411507 9.381958 30 C 4.983756 7.644027 7.621978 7.028217 7.998079 31 C 8.202166 10.775409 11.278859 10.592570 11.572156 32 H 7.343923 6.962242 5.486171 4.580628 3.628357 33 H 7.404245 7.239263 2.698340 4.914014 4.560558 34 H 3.022842 2.588267 4.469084 2.447070 2.850894 35 H 6.247375 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446411 6.671235 8.125255 5.281360 6.152029 38 H 4.437069 8.114479 9.422856 7.231049 8.163045 39 H 6.782660 9.960949 11.144157 9.495261 10.453876 40 H 7.123322 9.272112 8.975381 9.023990 9.976790 41 H 4.913297 7.227380 6.696763 6.570995 7.513785 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882704 12.303765 14 C 4.483344 2.898641 2.443801 3.775276 11.366479 15 C 4.980078 3.824387 3.323743 3.617467 10.991856 16 C 5.603723 4.330740 4.245945 4.051073 11.169176 17 C 6.216199 5.305020 5.188446 4.849306 11.420436 18 C 6.505451 5.979319 5.563675 5.113700 11.275434 19 C 5.742624 5.452294 4.777919 5.061773 11.472124 20 C 4.829476 4.354604 3.568262 4.541840 11.492226 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243486 7.166780 2.301763 7.770743 24 C 9.314496 7.569952 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821385 10.040870 9.745066 3.741904 4.827104 27 C 13.057287 11.340514 10.975683 4.876791 3.506118 28 C 13.242119 11.693246 11.177444 5.071496 2.591436 29 C 12.212574 10.805531 10.180401 4.217098 3.508166 30 C 10.884721 9.434448 8.843252 2.833004 4.829710 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889409 4.294806 4.493373 4.148699 11.268036 35 H 7.551656 7.062992 6.644057 5.529820 11.009384 36 H 6.067869 4.913156 4.058844 2.554946 9.686199 37 H 10.035472 8.012589 8.053841 3.344276 7.738804 38 H 11.857950 9.953865 9.800525 4.101631 5.628009 39 H 13.965010 12.177796 11.881987 5.842636 3.485584 40 H 12.535099 11.281365 10.550639 4.846353 3.489157 41 H 10.109799 8.807369 8.109440 2.451211 5.648230 42 H 3.933032 3.307923 2.066827 4.950825 12.109476 43 H 4.152504 2.770316 2.082224 5.049818 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147521 2.688463 1.558145 0.000000 16 C 5.153487 5.059481 3.900182 2.590438 1.483726 17 C 5.908328 5.761675 4.991183 3.821418 2.455346 18 C 6.492117 5.910994 5.304214 4.363910 2.818570 19 C 5.941261 4.987333 4.491116 3.864086 2.422902 20 C 4.984040 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869323 2.619494 2.689105 23 C 8.498930 8.396913 6.063803 4.791495 4.901590 24 C 8.812059 8.385775 6.017396 4.834619 4.750669 25 C 10.215644 9.658084 7.288913 6.184712 5.986747 26 C 11.294781 10.882610 8.483277 7.339630 7.202438 27 C 12.588223 12.072721 9.678461 8.584246 8.376428 28 C 12.910125 12.179153 9.842122 8.843018 8.525802 29 C 11.985292 11.105002 8.839458 7.917174 7.532840 30 C 10.620930 9.802409 7.515893 6.549924 6.205111 31 C 14.307710 13.514888 11.197307 10.235469 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199853 5.465484 4.172769 2.767811 2.221938 35 H 7.560451 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216927 11.001117 8.601430 7.405138 7.374362 39 H 13.435902 13.013454 10.601814 9.482847 9.313188 40 H 12.418664 11.381293 9.209837 8.389562 7.931418 41 H 9.949250 8.987083 6.786394 5.912698 5.499332 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790084 5.656433 6.386698 6.666197 6.162330 24 C 4.884366 5.635035 6.061665 6.220491 5.790631 25 C 6.137224 6.716042 6.954555 7.133720 6.849810 26 C 7.198899 7.755557 8.104118 8.401502 8.147740 27 C 8.404942 8.860971 9.076073 9.369894 9.205013 28 C 8.695302 9.062524 9.054528 9.247629 9.157041 29 C 7.845664 8.196707 8.046590 8.117291 8.028826 30 C 6.539369 6.989598 6.936504 6.983317 6.796680 31 C 10.057147 10.353669 10.262112 10.457777 10.434416 32 H 5.712757 6.406066 7.117420 6.712066 5.849994 33 H 5.494576 6.094561 5.990099 4.894990 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254279 7.636089 7.173251 38 H 7.241283 7.862707 8.394048 8.766189 8.459481 39 H 9.260119 9.711694 9.997739 10.355045 10.196850 40 H 8.343258 8.613522 8.285570 8.266335 8.245374 41 H 5.996325 6.431468 6.234516 6.137909 5.939553 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350287 9.046745 9.484214 10.919358 33 H 5.014043 6.459854 8.786275 8.610978 9.787373 34 H 2.967343 3.102830 4.351225 4.743599 6.085927 35 H 4.877096 5.313052 6.774169 6.362234 7.073217 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050944 4.061716 6.028470 6.063861 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255536 13.655723 12.788384 11.412775 33 H 11.072755 12.192596 12.176361 11.025970 9.778861 34 H 7.005863 8.283821 8.744255 8.033600 6.708514 35 H 8.162898 9.021155 8.927848 7.947493 6.962986 36 H 6.255241 7.311945 7.287596 6.188085 4.900798 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622683 9.728023 9.736731 8.631449 7.368798 43 H 8.446345 9.647095 9.872855 8.940224 7.632274 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136871 5.622686 6.053736 0.000000 35 H 10.050457 8.158391 6.985635 4.186687 0.000000 36 H 8.601265 6.922396 4.898859 3.975930 5.121000 37 H 6.633198 9.729431 9.759406 5.055986 7.586254 38 H 4.580810 11.775663 11.291992 6.888603 8.508629 39 H 2.671459 14.060661 13.174300 9.059544 9.920952 40 H 2.672927 13.270477 11.201644 8.650031 8.128299 41 H 4.597317 10.792742 8.889358 6.311400 6.307639 42 H 11.037760 5.196472 2.577770 4.780638 6.213936 43 H 11.225315 4.789994 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619229 2.249337 0.000000 39 H 8.315921 4.701401 2.453659 0.000000 40 H 6.497806 6.335629 4.948827 4.293529 0.000000 41 H 4.081678 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872151 10.704123 8.879267 43 H 3.184677 6.905691 8.509005 10.529473 9.356932 41 42 43 41 H 0.000000 42 H 6.531927 0.000000 43 H 6.980896 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427887073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000051 0.000033 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1199 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2516 1755. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000706 0.000000075 -0.000000074 2 9 0.000000437 0.000001208 -0.000000102 3 9 0.000000710 -0.000000264 0.000000288 4 8 -0.000000359 -0.000000125 -0.000000141 5 1 -0.000000485 -0.000000097 -0.000000031 6 7 0.000000413 -0.000000227 -0.000000036 7 7 -0.000000097 -0.000000049 0.000000188 8 7 0.000000031 -0.000000613 -0.000000246 9 7 -0.000000136 0.000000069 0.000000009 10 7 -0.000000087 0.000000115 0.000000046 11 6 -0.000000207 -0.000000507 0.000000250 12 6 0.000000323 -0.000000682 0.000000699 13 6 0.000000144 -0.000000621 0.000000005 14 6 -0.000000014 -0.000000326 0.000000032 15 6 0.000000449 0.000000189 0.000000092 16 6 0.000000100 0.000000461 -0.000000105 17 6 0.000000037 0.000000910 -0.000000210 18 6 0.000000874 0.000000712 0.000000100 19 6 0.000000914 0.000000296 0.000000185 20 6 0.000000632 0.000000222 0.000000066 21 6 0.000000100 -0.000000171 0.000000025 22 6 -0.000000169 -0.000000114 -0.000000096 23 6 -0.000000669 0.000000150 -0.000000231 24 6 -0.000000429 -0.000000145 -0.000000156 25 6 -0.000000287 0.000000054 -0.000000101 26 6 -0.000000653 0.000000129 -0.000000148 27 6 -0.000000556 0.000000294 -0.000000155 28 6 -0.000000219 0.000000055 0.000000028 29 6 0.000000111 -0.000000084 0.000000169 30 6 0.000000122 -0.000000018 0.000000039 31 6 0.000000041 -0.000000039 -0.000000245 32 1 -0.000000259 -0.000000192 -0.000000115 33 1 0.000000643 -0.000000728 0.000000269 34 1 -0.000000190 0.000000436 -0.000000143 35 1 0.000000936 0.000000949 0.000000072 36 1 0.000000240 -0.000000384 0.000000150 37 1 -0.000000931 0.000000325 -0.000000348 38 1 -0.000000897 0.000000275 -0.000000319 39 1 -0.000000759 0.000000285 -0.000000311 40 1 0.000000436 -0.000000157 0.000000131 41 1 0.000000324 -0.000000148 0.000000097 42 1 0.000000304 -0.000000739 0.000000239 43 1 -0.000000212 -0.000000778 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001208 RMS 0.000000393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000086 Search for a local minimum. Step number 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 90 91 178 DE= -1.27D-11 DEPred=-8.11D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00257 0.00352 0.00580 0.00869 Eigenvalues --- 0.01282 0.01540 0.01627 0.01672 0.01831 Eigenvalues --- 0.01906 0.01984 0.02045 0.02081 0.02113 Eigenvalues --- 0.02125 0.02170 0.02181 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02275 0.02309 0.02404 Eigenvalues --- 0.02473 0.02554 0.02589 0.02636 0.02883 Eigenvalues --- 0.02975 0.03852 0.04421 0.05270 0.05712 Eigenvalues --- 0.05867 0.05932 0.06585 0.06715 0.07582 Eigenvalues --- 0.08188 0.08477 0.09288 0.10453 0.12301 Eigenvalues --- 0.13183 0.14465 0.15779 0.15796 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16060 0.16065 Eigenvalues --- 0.16407 0.17872 0.19465 0.20687 0.21133 Eigenvalues --- 0.22039 0.22593 0.22694 0.23014 0.23954 Eigenvalues --- 0.24057 0.24205 0.24449 0.24530 0.24989 Eigenvalues --- 0.25109 0.25852 0.26376 0.27092 0.28372 Eigenvalues --- 0.29495 0.30572 0.30810 0.31999 0.32832 Eigenvalues --- 0.33234 0.34379 0.34770 0.34964 0.35155 Eigenvalues --- 0.35310 0.35373 0.35403 0.35454 0.35474 Eigenvalues --- 0.35497 0.35651 0.35715 0.35779 0.35891 Eigenvalues --- 0.36002 0.36243 0.37454 0.41112 0.42561 Eigenvalues --- 0.42736 0.43601 0.45530 0.46126 0.46912 Eigenvalues --- 0.46945 0.48171 0.49029 0.49141 0.49828 Eigenvalues --- 0.51392 0.51723 0.52386 0.53214 0.54450 Eigenvalues --- 0.54739 0.56656 0.57570 0.59576 0.61360 Eigenvalues --- 0.64889 0.69732 1.32721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.53640232D-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: 0.06890 0.93110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.042622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674421 5.298331 7.287582 2 9 0 -1.138055 7.910589 3.752477 3 9 0 3.818694 9.714057 3.890299 4 8 0 3.131787 5.688420 4.876423 5 1 0 3.392931 5.428575 3.966928 6 7 0 5.362003 7.361401 0.982703 7 7 0 4.546647 5.968695 2.548571 8 7 0 5.013005 7.103282 3.124366 9 7 0 2.002966 7.549959 8.467924 10 7 0 -0.396943 9.351704 15.462534 11 6 0 4.776048 6.175415 1.265683 12 6 0 5.488615 7.918869 2.171545 13 6 0 4.923095 7.276429 4.564229 14 6 0 3.513663 7.003138 5.051567 15 6 0 2.371911 8.053206 4.904683 16 6 0 1.031610 7.535118 4.535059 17 6 0 0.075978 8.370241 4.094184 18 6 0 0.272283 9.802966 4.216031 19 6 0 1.549435 10.217250 4.189911 20 6 0 2.586976 9.407346 4.364591 21 6 0 3.010213 7.632041 6.282842 22 6 0 2.259042 6.940579 7.350211 23 6 0 1.041822 5.497513 8.870143 24 6 0 1.310589 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276718 6.508463 11.620257 27 6 0 -0.068634 7.033704 12.852562 28 6 0 0.244923 8.362049 13.155126 29 6 0 0.905558 9.152206 12.211239 30 6 0 1.246210 8.617254 10.980712 31 6 0 -0.110370 8.910292 14.432077 32 1 0 4.511031 5.444713 0.515180 33 1 0 5.902960 8.892659 2.386244 34 1 0 0.828070 6.477933 4.636205 35 1 0 -0.575452 10.420226 4.506584 36 1 0 3.610384 8.438043 6.691617 37 1 0 0.516746 4.688292 9.354600 38 1 0 0.028909 5.475498 11.404436 39 1 0 -0.579929 6.420422 13.585463 40 1 0 1.148368 10.182078 12.446459 41 1 0 1.757896 9.222412 10.243104 42 1 0 5.251697 8.282826 4.804685 43 1 0 5.584096 6.553601 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170708 4.307262 0.981273 0.000000 6 N 7.589863 7.086890 4.046098 4.788924 4.064317 7 N 5.581873 6.126678 4.044489 2.738481 1.906444 8 N 5.633504 6.235528 2.971394 2.934369 2.477740 9 N 2.563391 5.677280 5.379111 4.199814 5.166356 10 N 9.356828 11.821654 12.321507 11.744673 12.724113 11 C 6.830274 6.646171 4.508562 3.997275 3.125302 12 C 6.898488 6.812648 2.994237 4.224442 3.717104 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424992 2.484034 2.968258 16 C 3.604553 2.336849 3.596016 2.817369 3.214985 17 C 4.710567 1.342356 3.981876 4.140294 4.435287 18 C 5.629579 2.405208 3.562448 5.053946 5.379200 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700605 2.906752 3.875366 23 C 1.715912 6.063440 7.091482 4.511563 5.438196 24 C 2.544903 6.217065 6.698503 4.942608 5.918345 25 C 3.991265 7.245477 7.752230 6.396092 7.374556 26 C 4.710633 8.116003 9.087006 7.369069 8.333690 27 C 6.084305 9.204572 10.130043 8.698924 9.670231 28 C 6.771846 9.514529 10.021815 9.166199 10.145847 29 C 6.299675 8.790257 8.834030 8.411506 9.381957 30 C 4.983756 7.644049 7.621982 7.028216 7.998078 31 C 8.202167 10.775407 11.278859 10.592571 11.572156 32 H 7.343924 6.962242 5.486170 4.580628 3.628357 33 H 7.404246 7.239265 2.698341 4.914015 4.560559 34 H 3.022842 2.588267 4.469084 2.447070 2.850894 35 H 6.247374 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085286 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281360 6.152030 38 H 4.437069 8.114428 9.422850 7.231053 8.163048 39 H 6.782660 9.960909 11.144152 9.495264 10.453879 40 H 7.123322 9.272147 8.975386 9.023987 9.976788 41 H 4.913297 7.227424 6.696770 6.570992 7.513782 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303765 14 C 4.483344 2.898641 2.443801 3.775277 11.366479 15 C 4.980078 3.824386 3.323743 3.617467 10.991855 16 C 5.603723 4.330739 4.245945 4.051071 11.169175 17 C 6.216199 5.305019 5.188446 4.849304 11.420434 18 C 6.505452 5.979319 5.563675 5.113697 11.275431 19 C 5.742625 5.452294 4.777919 5.061771 11.472122 20 C 4.829476 4.354603 3.568262 4.541839 11.492225 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982169 8.575227 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827104 27 C 13.057288 11.340516 10.975687 4.876792 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212572 10.805528 10.180397 4.217097 3.508166 30 C 10.884719 9.434446 8.843248 2.833003 4.829710 31 C 14.602452 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889409 4.294806 4.493373 4.148698 11.268036 35 H 7.551657 7.062991 6.644058 5.529818 11.009380 36 H 6.067869 4.913156 4.058844 2.554947 9.686198 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857953 9.953871 9.800533 4.101632 5.628009 39 H 13.965012 12.177801 11.881993 5.842637 3.485584 40 H 12.535097 11.281360 10.550632 4.846352 3.489157 41 H 10.109797 8.807364 8.109432 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950825 12.109475 43 H 4.152504 2.770316 2.082224 5.049819 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748505 4.147522 2.688463 1.558145 0.000000 16 C 5.153487 5.059481 3.900182 2.590438 1.483726 17 C 5.908328 5.761676 4.991183 3.821418 2.455346 18 C 6.492117 5.910995 5.304214 4.363909 2.818570 19 C 5.941261 4.987334 4.491116 3.864086 2.422902 20 C 4.984039 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063804 4.791495 4.901589 24 C 8.812060 8.385775 6.017397 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986746 26 C 11.294782 10.882613 8.483285 7.339632 7.202430 27 C 12.588224 12.072724 9.678468 8.584248 8.376421 28 C 12.910125 12.179153 9.842123 8.843018 8.525801 29 C 11.985291 11.104999 8.839452 7.917172 7.532845 30 C 10.620929 9.802406 7.515886 6.549922 6.205118 31 C 14.307710 13.514888 11.197307 10.235468 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199853 5.465485 4.172769 2.767811 2.221938 35 H 7.560450 6.962909 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314097 7.004429 5.732026 5.879290 38 H 11.216930 11.001124 8.601444 7.405142 7.374349 39 H 13.435903 13.013458 10.601824 9.482849 9.313178 40 H 12.418662 11.381288 9.209827 8.389559 7.931427 41 H 9.949248 8.987077 6.786380 5.912694 5.499345 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686530 4.607343 3.886697 23 C 4.790083 5.656431 6.386696 6.666195 6.162329 24 C 4.884364 5.635032 6.061661 6.220489 5.790630 25 C 6.137222 6.716039 6.954550 7.133717 6.849808 26 C 7.198883 7.755533 8.104094 8.401485 8.147730 27 C 8.404928 8.860950 9.076051 9.369879 9.205004 28 C 8.695301 9.062521 9.054525 9.247627 9.157040 29 C 7.845674 8.196723 8.046607 8.117302 8.028833 30 C 6.539382 6.989616 6.936523 6.983331 6.796688 31 C 10.057146 10.353666 10.262109 10.457774 10.434415 32 H 5.712757 6.406066 7.117419 6.712065 5.849993 33 H 5.494577 6.094563 5.990101 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173251 38 H 7.241255 7.862667 8.394008 8.766161 8.459465 39 H 9.260098 9.711662 9.997706 10.355022 10.196837 40 H 8.343277 8.613551 8.285601 8.266358 8.245386 41 H 5.996352 6.431506 6.234557 6.137940 5.939570 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786275 8.610979 9.787373 34 H 2.967343 3.102830 4.351224 4.743598 6.085926 35 H 4.877095 5.313051 6.774166 6.362230 7.073212 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061717 6.028471 6.063863 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255536 13.655723 12.788383 11.412775 33 H 11.072759 12.192599 12.176361 11.025966 9.778857 34 H 7.005848 8.283809 8.744254 8.033610 6.708525 35 H 8.162868 9.021127 8.927843 7.947513 6.963008 36 H 6.255245 7.311948 7.287596 6.188081 4.900793 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728029 9.736731 8.631442 7.368791 43 H 8.446358 9.647107 9.872856 8.940214 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136871 5.622685 6.053738 0.000000 35 H 10.050453 8.158391 6.985637 4.186687 0.000000 36 H 8.601264 6.922396 4.898859 3.975930 5.121000 37 H 6.633199 9.729432 9.759406 5.055986 7.586252 38 H 4.580809 11.775664 11.291999 6.888576 8.508580 39 H 2.671459 14.060661 13.174305 9.059525 9.920912 40 H 2.672927 13.270476 11.201637 8.650049 8.128338 41 H 4.597317 10.792742 8.889350 6.311423 6.307688 42 H 11.037760 5.196472 2.577770 4.780638 6.213936 43 H 11.225316 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081667 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872165 10.704133 8.879255 43 H 3.184677 6.905691 8.509029 10.529491 9.356913 41 42 43 41 H 0.000000 42 H 6.531912 0.000000 43 H 6.980873 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428388169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000028 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2848 1708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3239 1791. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000677 0.000000108 -0.000000196 2 9 0.000000178 0.000001134 -0.000000196 3 9 0.000000734 -0.000000227 0.000000282 4 8 -0.000000380 -0.000000128 -0.000000075 5 1 -0.000000443 -0.000000126 -0.000000106 6 7 0.000000291 -0.000000454 0.000000196 7 7 -0.000000212 -0.000000391 -0.000000008 8 7 0.000000037 -0.000000522 0.000000083 9 7 -0.000000114 -0.000000084 -0.000000012 10 7 -0.000000050 0.000000102 0.000000062 11 6 -0.000000036 -0.000000244 0.000000114 12 6 0.000000399 -0.000000562 0.000000167 13 6 0.000000062 -0.000000619 0.000000217 14 6 -0.000000064 -0.000000186 0.000000009 15 6 0.000000178 0.000000102 0.000000032 16 6 0.000000171 0.000000504 -0.000000056 17 6 0.000000523 0.000000785 -0.000000039 18 6 0.000000779 0.000000738 0.000000059 19 6 0.000000949 0.000000412 0.000000149 20 6 0.000000670 0.000000038 0.000000154 21 6 0.000000055 -0.000000184 0.000000021 22 6 -0.000000173 -0.000000060 -0.000000043 23 6 -0.000000710 0.000000165 -0.000000214 24 6 -0.000000367 0.000000060 -0.000000101 25 6 -0.000000294 0.000000063 -0.000000108 26 6 -0.000000586 0.000000153 -0.000000202 27 6 -0.000000504 0.000000239 -0.000000137 28 6 -0.000000178 0.000000079 -0.000000004 29 6 0.000000089 -0.000000073 0.000000093 30 6 0.000000051 -0.000000058 0.000000024 31 6 -0.000000007 -0.000000014 -0.000000205 32 1 -0.000000226 -0.000000155 -0.000000008 33 1 0.000000630 -0.000000705 0.000000325 34 1 -0.000000180 0.000000577 -0.000000163 35 1 0.000000914 0.000000975 0.000000064 36 1 0.000000241 -0.000000395 0.000000145 37 1 -0.000000972 0.000000270 -0.000000322 38 1 -0.000000846 0.000000244 -0.000000288 39 1 -0.000000703 0.000000250 -0.000000260 40 1 0.000000381 -0.000000144 0.000000117 41 1 0.000000245 -0.000000136 0.000000089 42 1 0.000000311 -0.000000712 0.000000224 43 1 -0.000000167 -0.000000816 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001134 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 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 90 91 179 DE= 1.18D-11 DEPred=-4.04D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00055 0.00272 0.00356 0.00582 0.00870 Eigenvalues --- 0.01282 0.01539 0.01623 0.01674 0.01830 Eigenvalues --- 0.01906 0.01970 0.02041 0.02081 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02477 0.02554 0.02590 0.02634 0.02853 Eigenvalues --- 0.02947 0.03855 0.04409 0.05275 0.05715 Eigenvalues --- 0.05871 0.05932 0.06591 0.06711 0.07578 Eigenvalues --- 0.08189 0.08471 0.09289 0.10450 0.12296 Eigenvalues --- 0.13182 0.14446 0.15748 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16391 0.17875 0.19460 0.20604 0.21130 Eigenvalues --- 0.22032 0.22592 0.22715 0.23006 0.23954 Eigenvalues --- 0.24038 0.24205 0.24444 0.24522 0.24988 Eigenvalues --- 0.25108 0.25850 0.26329 0.27093 0.28370 Eigenvalues --- 0.29510 0.30503 0.30819 0.31977 0.32811 Eigenvalues --- 0.33217 0.34379 0.34765 0.34962 0.35148 Eigenvalues --- 0.35298 0.35373 0.35389 0.35452 0.35471 Eigenvalues --- 0.35486 0.35648 0.35704 0.35781 0.35890 Eigenvalues --- 0.36001 0.36242 0.37463 0.41093 0.42559 Eigenvalues --- 0.42736 0.43314 0.45592 0.46122 0.46904 Eigenvalues --- 0.46968 0.48192 0.49039 0.49154 0.49809 Eigenvalues --- 0.51384 0.51732 0.52388 0.53238 0.54318 Eigenvalues --- 0.54709 0.56704 0.57523 0.59557 0.61131 Eigenvalues --- 0.64884 0.69694 1.32625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.57718520D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79626 0.20374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.369686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674430 5.298327 7.287585 2 9 0 -1.138054 7.910597 3.752490 3 9 0 3.818699 9.714055 3.890302 4 8 0 3.131787 5.688418 4.876422 5 1 0 3.392925 5.428574 3.966925 6 7 0 5.361998 7.361404 0.982698 7 7 0 4.546638 5.968697 2.548564 8 7 0 5.013003 7.103280 3.124361 9 7 0 2.002971 7.549956 8.467925 10 7 0 -0.396962 9.351711 15.462525 11 6 0 4.776037 6.175420 1.265677 12 6 0 5.488614 7.918867 2.171542 13 6 0 4.923096 7.276424 4.564225 14 6 0 3.513666 7.003135 5.051567 15 6 0 2.371915 8.053205 4.904686 16 6 0 1.031613 7.535120 4.535066 17 6 0 0.075981 8.370246 4.094194 18 6 0 0.272289 9.802970 4.216042 19 6 0 1.549441 10.217252 4.189920 20 6 0 2.586981 9.407346 4.364595 21 6 0 3.010219 7.632037 6.282844 22 6 0 2.259049 6.940575 7.350213 23 6 0 1.041829 5.497509 8.870146 24 6 0 1.310594 6.747812 9.347475 25 6 0 0.937086 7.290386 10.666671 26 6 0 0.276727 6.508460 11.620260 27 6 0 -0.068630 7.033703 12.852563 28 6 0 0.244915 8.362052 13.155121 29 6 0 0.905543 9.152211 12.211232 30 6 0 1.246201 8.617257 10.980707 31 6 0 -0.110384 8.910297 14.432069 32 1 0 4.511015 5.444721 0.515172 33 1 0 5.902965 8.892655 2.386243 34 1 0 0.828070 6.477936 4.636211 35 1 0 -0.575444 10.420231 4.506599 36 1 0 3.610393 8.438037 6.691618 37 1 0 0.516752 4.688288 9.354603 38 1 0 0.028927 5.475492 11.404443 39 1 0 -0.579920 6.420419 13.585466 40 1 0 1.148344 10.182085 12.446447 41 1 0 1.757882 9.222416 10.243096 42 1 0 5.251701 8.282820 4.804683 43 1 0 5.584098 6.553594 5.049811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218326 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741254 5.170706 4.307261 0.981273 0.000000 6 N 7.589865 7.086892 4.046097 4.788925 4.064318 7 N 5.581872 6.126674 4.044486 2.738481 1.906445 8 N 5.633503 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677273 5.379110 4.199815 5.166356 10 N 9.356827 11.821630 12.321503 11.744674 12.724113 11 C 6.830274 6.646169 4.508558 3.997275 3.125303 12 C 6.898489 6.812650 2.994237 4.224443 3.717105 13 C 4.677969 6.148060 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968256 16 C 3.604556 2.336849 3.596016 2.817369 3.214983 17 C 4.710571 1.342356 3.981876 4.140294 4.435285 18 C 5.629582 2.405208 3.562448 5.053947 5.379198 19 C 5.814377 3.568562 2.343610 4.846178 5.136107 20 C 5.124516 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042307 4.700605 2.906752 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217058 6.698502 4.942608 5.918345 25 C 3.991265 7.245465 7.752228 6.396092 7.374556 26 C 4.710633 8.115996 9.087005 7.369070 8.333690 27 C 6.084305 9.204561 10.130041 8.698925 9.670231 28 C 6.771846 9.514510 10.021812 9.166200 10.145847 29 C 6.299675 8.790234 8.834026 8.411507 9.381958 30 C 4.983756 7.644028 7.621978 7.028216 7.998078 31 C 8.202167 10.775385 11.278855 10.592572 11.572157 32 H 7.343925 6.962238 5.486166 4.580628 3.628358 33 H 7.404247 7.239270 2.698344 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247378 2.680201 4.492994 6.022490 6.399675 36 H 3.736430 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671231 8.125255 5.281361 6.152029 38 H 4.437069 8.114429 9.422850 7.231053 8.163048 39 H 6.782660 9.960901 11.144150 9.495264 10.453879 40 H 7.123322 9.272118 8.975381 9.023989 9.976788 41 H 4.913297 7.227398 6.696766 6.570993 7.513783 42 H 5.279098 6.486497 2.222166 3.351135 3.507649 43 H 4.676413 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235671 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606275 13 C 3.609320 2.432028 1.453021 4.882707 12.303771 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824383 3.323742 3.617464 10.991849 16 C 5.603724 4.330736 4.245944 4.051067 11.169163 17 C 6.216200 5.305015 5.188445 4.849298 11.420416 18 C 6.505452 5.979314 5.563674 5.113692 11.275411 19 C 5.742624 5.452289 4.777917 5.061767 11.472108 20 C 4.829475 4.354599 3.568260 4.541837 11.492217 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040874 9.745071 3.741904 4.827104 27 C 13.057289 11.340517 10.975688 4.876792 3.506118 28 C 13.242119 11.693247 11.177447 5.071496 2.591436 29 C 12.212573 10.805529 10.180400 4.217098 3.508166 30 C 10.884720 9.434446 8.843251 2.833003 4.829710 31 C 14.602452 13.098036 12.545065 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348446 14.522017 34 H 5.889412 4.294803 4.493373 4.148693 11.268024 35 H 7.551657 7.062986 6.644056 5.529811 11.009355 36 H 6.067869 4.913155 4.058844 2.554948 9.686201 37 H 10.035474 8.012589 8.053841 3.344276 7.738804 38 H 11.857954 9.953871 9.800533 4.101632 5.628009 39 H 13.965013 12.177801 11.881994 5.842637 3.485584 40 H 12.535097 11.281362 10.550635 4.846352 3.489157 41 H 10.109797 8.807365 8.109435 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950827 12.109481 43 H 4.152504 2.770318 2.082225 5.049823 12.329929 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147523 2.688463 1.558145 0.000000 16 C 5.153485 5.059483 3.900182 2.590438 1.483726 17 C 5.908325 5.761678 4.991183 3.821418 2.455346 18 C 6.492113 5.910997 5.304214 4.363909 2.818570 19 C 5.941257 4.987335 4.491116 3.864086 2.422902 20 C 4.984036 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658086 7.288917 6.184713 5.986743 26 C 11.294782 10.882614 8.483286 7.339633 7.202428 27 C 12.588224 12.072725 9.678470 8.584248 8.376418 28 C 12.910125 12.179155 9.842127 8.843019 8.525796 29 C 11.985290 11.105001 8.839458 7.917173 7.532839 30 C 10.620929 9.802408 7.515892 6.549923 6.205112 31 C 14.307710 13.514890 11.197312 10.235469 9.882684 32 H 1.080469 3.133793 4.463158 4.899207 5.536043 33 H 3.147857 1.079836 2.883739 4.047591 4.417641 34 H 5.199852 5.465487 4.172770 2.767811 2.221938 35 H 7.560447 6.962910 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216931 11.001124 8.601443 7.405142 7.374349 39 H 13.435904 13.013459 10.601826 9.482850 9.313176 40 H 12.418661 11.381291 9.209834 8.389561 7.931419 41 H 9.949247 8.987080 6.786387 5.912696 5.499337 42 H 4.146318 2.668711 1.085649 2.172398 2.890656 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886697 23 C 4.790082 5.656430 6.386695 6.666195 6.162329 24 C 4.884360 5.635027 6.061656 6.220486 5.790628 25 C 6.137215 6.716029 6.954541 7.133711 6.849805 26 C 7.198879 7.755528 8.104089 8.401482 8.147728 27 C 8.404922 8.860942 9.076043 9.369873 9.205001 28 C 8.695290 9.062506 9.054509 9.247616 9.157033 29 C 7.845661 8.196703 8.046586 8.117288 8.028825 30 C 6.539370 6.989599 6.936505 6.983318 6.796680 31 C 10.057134 10.353649 10.262091 10.457762 10.434408 32 H 5.712753 6.406061 7.117414 6.712059 5.849988 33 H 5.494581 6.094568 5.990105 4.894995 3.895451 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621163 6.436070 7.254277 7.636088 7.173251 38 H 7.241256 7.862668 8.394010 8.766162 8.459466 39 H 9.260094 9.711656 9.997700 10.355018 10.196835 40 H 8.343261 8.613528 8.285575 8.266339 8.245376 41 H 5.996336 6.431484 6.234534 6.137923 5.939561 42 H 4.294287 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348446 7.350286 9.046746 9.484214 10.919357 33 H 5.014044 6.459856 8.786277 8.610980 9.787375 34 H 2.967343 3.102828 4.351222 4.743593 6.085918 35 H 4.877095 5.313050 6.774165 6.362224 7.073200 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050944 4.061718 6.028472 6.063866 7.327121 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072760 12.192601 12.176363 11.025969 9.778860 34 H 7.005844 8.283803 8.744244 8.033597 6.708514 35 H 8.162862 9.021117 8.927824 7.947488 6.962986 36 H 6.255246 7.311949 7.287598 6.188084 4.900796 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728031 9.736735 8.631448 7.368796 43 H 8.446362 9.647112 9.872865 8.940225 7.632272 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136859 5.622684 6.053742 0.000000 35 H 10.050430 8.158385 6.985641 4.186687 0.000000 36 H 8.601266 6.922395 4.898860 3.975929 5.120999 37 H 6.633198 9.729432 9.759407 5.055984 7.586251 38 H 4.580809 11.775664 11.292000 6.888576 8.508582 39 H 2.671459 14.060661 13.174306 9.059520 9.920904 40 H 2.672927 13.270474 11.201641 8.650034 8.128305 41 H 4.597317 10.792740 8.889354 6.311409 6.307660 42 H 11.037765 5.196472 2.577769 4.780638 6.213936 43 H 11.225326 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293529 0.000000 41 H 4.081672 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872164 10.704135 8.879263 43 H 3.184678 6.905693 8.509029 10.529495 9.356927 41 42 43 41 H 0.000000 42 H 6.531919 0.000000 43 H 6.980885 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183535 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430987973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000003 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2576 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3419 2678. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000669 0.000000114 -0.000000223 2 9 0.000000306 0.000001173 -0.000000182 3 9 0.000000780 -0.000000239 0.000000263 4 8 -0.000000434 -0.000000107 -0.000000080 5 1 -0.000000413 -0.000000124 -0.000000095 6 7 0.000000287 -0.000000450 0.000000184 7 7 -0.000000156 -0.000000338 0.000000023 8 7 0.000000082 -0.000000494 0.000000171 9 7 -0.000000081 -0.000000089 -0.000000001 10 7 0.000000034 0.000000027 -0.000000060 11 6 -0.000000042 -0.000000317 0.000000014 12 6 0.000000339 -0.000000563 0.000000209 13 6 0.000000043 -0.000000591 0.000000119 14 6 -0.000000045 -0.000000258 0.000000053 15 6 0.000000254 0.000000109 0.000000065 16 6 0.000000111 0.000000500 -0.000000070 17 6 0.000000354 0.000000815 -0.000000058 18 6 0.000000769 0.000000727 0.000000030 19 6 0.000000888 0.000000361 0.000000161 20 6 0.000000688 0.000000095 0.000000189 21 6 0.000000044 -0.000000190 0.000000067 22 6 -0.000000234 -0.000000056 -0.000000046 23 6 -0.000000702 0.000000175 -0.000000228 24 6 -0.000000397 0.000000068 -0.000000123 25 6 -0.000000321 0.000000054 -0.000000103 26 6 -0.000000590 0.000000178 -0.000000222 27 6 -0.000000533 0.000000075 -0.000000220 28 6 -0.000000127 0.000000041 -0.000000093 29 6 0.000000196 -0.000000020 -0.000000025 30 6 0.000000051 -0.000000068 0.000000004 31 6 -0.000000160 0.000000160 0.000000163 32 1 -0.000000202 -0.000000183 -0.000000027 33 1 0.000000621 -0.000000697 0.000000320 34 1 -0.000000177 0.000000535 -0.000000167 35 1 0.000000942 0.000000950 0.000000046 36 1 0.000000251 -0.000000389 0.000000150 37 1 -0.000000956 0.000000276 -0.000000320 38 1 -0.000000888 0.000000270 -0.000000296 39 1 -0.000000755 0.000000260 -0.000000239 40 1 0.000000430 -0.000000127 0.000000166 41 1 0.000000277 -0.000000148 0.000000116 42 1 0.000000323 -0.000000698 0.000000240 43 1 -0.000000186 -0.000000816 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000044 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 180 DE= -1.00D-11 DEPred=-2.37D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00063 0.00264 0.00360 0.00573 0.00869 Eigenvalues --- 0.01282 0.01539 0.01627 0.01671 0.01830 Eigenvalues --- 0.01906 0.01974 0.02043 0.02081 0.02112 Eigenvalues --- 0.02125 0.02170 0.02182 0.02200 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02471 0.02553 0.02590 0.02638 0.02864 Eigenvalues --- 0.02943 0.03852 0.04417 0.05273 0.05713 Eigenvalues --- 0.05869 0.05930 0.06585 0.06713 0.07582 Eigenvalues --- 0.08189 0.08475 0.09288 0.10450 0.12298 Eigenvalues --- 0.13183 0.14460 0.15773 0.15797 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16404 0.17877 0.19462 0.20712 0.21129 Eigenvalues --- 0.22038 0.22592 0.22700 0.23013 0.23956 Eigenvalues --- 0.24061 0.24205 0.24457 0.24528 0.24989 Eigenvalues --- 0.25109 0.25852 0.26384 0.27092 0.28371 Eigenvalues --- 0.29503 0.30586 0.30815 0.31999 0.32822 Eigenvalues --- 0.33231 0.34379 0.34781 0.34971 0.35154 Eigenvalues --- 0.35315 0.35373 0.35406 0.35454 0.35474 Eigenvalues --- 0.35494 0.35651 0.35715 0.35778 0.35892 Eigenvalues --- 0.36004 0.36243 0.37522 0.41104 0.42564 Eigenvalues --- 0.42736 0.43539 0.45551 0.46124 0.46910 Eigenvalues --- 0.46958 0.48184 0.49029 0.49157 0.49870 Eigenvalues --- 0.51387 0.51730 0.52387 0.53285 0.54482 Eigenvalues --- 0.54740 0.56741 0.57550 0.59569 0.61325 Eigenvalues --- 0.64890 0.69791 1.32712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.39714290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33739 0.66261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.802001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674413 5.298334 7.287580 2 9 0 -1.138055 7.910589 3.752468 3 9 0 3.818694 9.714058 3.890300 4 8 0 3.131786 5.688421 4.876424 5 1 0 3.392931 5.428575 3.966930 6 7 0 5.362008 7.361399 0.982706 7 7 0 4.546651 5.968693 2.548574 8 7 0 5.013007 7.103281 3.124369 9 7 0 2.002963 7.549960 8.467924 10 7 0 -0.396933 9.351699 15.462540 11 6 0 4.776054 6.175412 1.265686 12 6 0 5.488616 7.918868 2.171547 13 6 0 4.923093 7.276430 4.564231 14 6 0 3.513661 7.003139 5.051567 15 6 0 2.371908 8.053207 4.904681 16 6 0 1.031609 7.535118 4.535055 17 6 0 0.075978 8.370241 4.094177 18 6 0 0.272282 9.802967 4.216024 19 6 0 1.549434 10.217251 4.189906 20 6 0 2.586974 9.407347 4.364588 21 6 0 3.010208 7.632042 6.282841 22 6 0 2.259038 6.940581 7.350210 23 6 0 1.041815 5.497515 8.870141 24 6 0 1.310585 6.747816 9.347473 25 6 0 0.937083 7.290388 10.666671 26 6 0 0.276721 6.508463 11.620259 27 6 0 -0.068628 7.033702 12.852566 28 6 0 0.244928 8.362047 13.155130 29 6 0 0.905559 9.152205 12.211241 30 6 0 1.246209 8.617255 10.980713 31 6 0 -0.110362 8.910288 14.432081 32 1 0 4.511040 5.444709 0.515184 33 1 0 5.902960 8.892660 2.386246 34 1 0 0.828069 6.477934 4.636201 35 1 0 -0.575454 10.420226 4.506575 36 1 0 3.610379 8.438045 6.691617 37 1 0 0.516738 4.688295 9.354598 38 1 0 0.028912 5.475497 11.404438 39 1 0 -0.579921 6.420419 13.585467 40 1 0 1.148368 10.182077 12.446461 41 1 0 1.757892 9.222413 10.243104 42 1 0 5.251695 8.282828 4.804687 43 1 0 5.584094 6.553603 5.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170708 4.307263 0.981273 0.000000 6 N 7.589863 7.086890 4.046100 4.788923 4.064316 7 N 5.581873 6.126680 4.044491 2.738482 1.906445 8 N 5.633504 6.235528 2.971395 2.934369 2.477740 9 N 2.563391 5.677285 5.379112 4.199814 5.166356 10 N 9.356827 11.821669 12.321508 11.744672 12.724112 11 C 6.830274 6.646172 4.508564 3.997275 3.125302 12 C 6.898488 6.812646 2.994237 4.224441 3.717103 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968258 16 C 3.604552 2.336849 3.596016 2.817369 3.214986 17 C 4.710566 1.342356 3.981876 4.140294 4.435287 18 C 5.629577 2.405208 3.562448 5.053946 5.379201 19 C 5.814374 3.568562 2.343610 4.846178 5.136109 20 C 5.124513 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906752 3.875366 23 C 1.715912 6.063443 7.091481 4.511563 5.438196 24 C 2.544903 6.217070 6.698503 4.942607 5.918345 25 C 3.991265 7.245485 7.752230 6.396091 7.374556 26 C 4.710633 8.116014 9.087006 7.369069 8.333689 27 C 6.084305 9.204585 10.130044 8.698923 9.670230 28 C 6.771846 9.514542 10.021816 9.166198 10.145846 29 C 6.299675 8.790268 8.834031 8.411506 9.381957 30 C 4.983756 7.644057 7.621982 7.028215 7.998078 31 C 8.202167 10.775421 11.278860 10.592570 11.572156 32 H 7.343924 6.962244 5.486173 4.580628 3.628357 33 H 7.404245 7.239262 2.698340 4.914014 4.560558 34 H 3.022840 2.588267 4.469084 2.447070 2.850894 35 H 6.247373 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671235 8.125255 5.281360 6.152029 38 H 4.437069 8.114439 9.422850 7.231053 8.163048 39 H 6.782660 9.960923 11.144153 9.495263 10.453878 40 H 7.123322 9.272157 8.975387 9.023987 9.976787 41 H 4.913297 7.227430 6.696771 6.570992 7.513782 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235669 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882703 12.303762 14 C 4.483344 2.898642 2.443800 3.775276 11.366479 15 C 4.980078 3.824388 3.323743 3.617469 10.991859 16 C 5.603723 4.330741 4.245945 4.051075 11.169182 17 C 6.216199 5.305021 5.188446 4.849309 11.420446 18 C 6.505452 5.979321 5.563675 5.113702 11.275444 19 C 5.742625 5.452296 4.777919 5.061775 11.472131 20 C 4.829476 4.354605 3.568262 4.541841 11.492230 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821387 10.040873 9.745069 3.741904 4.827104 27 C 13.057288 11.340515 10.975685 4.876792 3.506118 28 C 13.242118 11.693245 11.177443 5.071496 2.591436 29 C 12.212573 10.805528 10.180396 4.217098 3.508166 30 C 10.884719 9.434446 8.843247 2.833003 4.829710 31 C 14.602452 13.098034 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889409 4.294807 4.493373 4.148701 11.268043 35 H 7.551657 7.062993 6.644058 5.529823 11.009396 36 H 6.067869 4.913157 4.058844 2.554946 9.686197 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857952 9.953870 9.800532 4.101632 5.628009 39 H 13.965012 12.177800 11.881991 5.842637 3.485584 40 H 12.535097 11.281360 10.550631 4.846352 3.489157 41 H 10.109797 8.807364 8.109432 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109472 43 H 4.152504 2.770316 2.082224 5.049817 12.329912 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558145 0.000000 16 C 5.153488 5.059481 3.900182 2.590438 1.483725 17 C 5.908329 5.761675 4.991183 3.821418 2.455346 18 C 6.492119 5.910994 5.304214 4.363909 2.818570 19 C 5.941262 4.987333 4.491116 3.864086 2.422902 20 C 4.984041 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576114 22 C 6.628897 6.181081 3.869323 2.619494 2.689106 23 C 8.498930 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017395 4.834619 4.750669 25 C 10.215644 9.658083 7.288913 6.184712 5.986748 26 C 11.294782 10.882612 8.483282 7.339632 7.202433 27 C 12.588224 12.072723 9.678465 8.584247 8.376424 28 C 12.910125 12.179152 9.842120 8.843018 8.525804 29 C 11.985291 11.104998 8.839450 7.917172 7.532848 30 C 10.620929 9.802406 7.515885 6.549922 6.205120 31 C 14.307710 13.514887 11.197304 10.235468 9.882693 32 H 1.080469 3.133793 4.463158 4.899208 5.536048 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199854 5.465484 4.172769 2.767811 2.221938 35 H 7.560452 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601441 7.405142 7.374351 39 H 13.435903 13.013457 10.601821 9.482849 9.313181 40 H 12.418663 11.381288 9.209825 8.389559 7.931430 41 H 9.949248 8.987077 6.786379 5.912694 5.499347 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128123 4.172700 4.686531 4.607344 3.886697 23 C 4.790084 5.656433 6.386697 6.666197 6.162330 24 C 4.884367 5.635037 6.061666 6.220492 5.790632 25 C 6.137227 6.716046 6.954558 7.133722 6.849811 26 C 7.198889 7.755542 8.104103 8.401491 8.147734 27 C 8.404935 8.860960 9.076062 9.369886 9.205008 28 C 8.695307 9.062531 9.054536 9.247634 9.157044 29 C 7.845680 8.196731 8.046616 8.117309 8.028837 30 C 6.539387 6.989623 6.936531 6.983336 6.796690 31 C 10.057153 10.353678 10.262121 10.457783 10.434419 32 H 5.712759 6.406068 7.117422 6.712067 5.849995 33 H 5.494575 6.094561 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254279 7.636089 7.173251 38 H 7.241261 7.862676 8.394017 8.766167 8.459468 39 H 9.260105 9.711673 9.997717 10.355030 10.196841 40 H 8.343283 8.613560 8.285611 8.266364 8.245390 41 H 5.996355 6.431511 6.234563 6.137944 5.939573 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919359 33 H 5.014042 6.459854 8.786275 8.610978 9.787372 34 H 2.967344 3.102831 4.351225 4.743601 6.085930 35 H 4.877096 5.313053 6.774168 6.362235 7.073221 36 H 1.084869 2.121855 4.471040 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345997 43 H 3.050943 4.061716 6.028470 6.063860 7.327111 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655724 12.788384 11.412776 33 H 11.072757 12.192597 12.176359 11.025965 9.778856 34 H 7.005854 8.283815 8.744260 8.033615 6.708529 35 H 8.162879 9.021141 8.927857 7.947526 6.963018 36 H 6.255244 7.311947 7.287595 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728026 9.736728 8.631440 7.368789 43 H 8.446354 9.647102 9.872850 8.940210 7.632259 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136877 5.622687 6.053736 0.000000 35 H 10.050468 8.158393 6.985635 4.186687 0.000000 36 H 8.601263 6.922396 4.898859 3.975930 5.121000 37 H 6.633199 9.729432 9.759405 5.055987 7.586254 38 H 4.580809 11.775664 11.291998 6.888582 8.508591 39 H 2.671459 14.060661 13.174303 9.059531 9.920926 40 H 2.672927 13.270478 11.201636 8.650054 8.128350 41 H 4.597317 10.792743 8.889350 6.311426 6.307696 42 H 11.037757 5.196472 2.577770 4.780638 6.213936 43 H 11.225310 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081667 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872163 10.704130 8.879253 43 H 3.184676 6.905691 8.509024 10.529485 9.356909 41 42 43 41 H 0.000000 42 H 6.531911 0.000000 43 H 6.980870 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426596438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3302 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2507 796. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000667 0.000000094 -0.000000168 2 9 0.000000308 0.000001180 -0.000000139 3 9 0.000000737 -0.000000242 0.000000260 4 8 -0.000000388 -0.000000126 -0.000000118 5 1 -0.000000460 -0.000000088 -0.000000055 6 7 0.000000308 -0.000000389 0.000000128 7 7 -0.000000216 -0.000000282 0.000000072 8 7 0.000000078 -0.000000545 0.000000035 9 7 -0.000000117 -0.000000028 -0.000000021 10 7 -0.000000067 0.000000093 -0.000000011 11 6 -0.000000109 -0.000000295 0.000000074 12 6 0.000000410 -0.000000628 0.000000318 13 6 0.000000089 -0.000000598 0.000000142 14 6 -0.000000037 -0.000000279 0.000000020 15 6 0.000000310 0.000000109 0.000000060 16 6 0.000000135 0.000000485 -0.000000090 17 6 0.000000288 0.000000839 -0.000000109 18 6 0.000000778 0.000000717 0.000000081 19 6 0.000000905 0.000000412 0.000000169 20 6 0.000000693 0.000000089 0.000000139 21 6 0.000000054 -0.000000187 0.000000039 22 6 -0.000000191 -0.000000078 -0.000000057 23 6 -0.000000688 0.000000150 -0.000000236 24 6 -0.000000388 0.000000005 -0.000000123 25 6 -0.000000287 0.000000059 -0.000000086 26 6 -0.000000577 0.000000142 -0.000000159 27 6 -0.000000497 0.000000221 -0.000000153 28 6 -0.000000190 0.000000063 -0.000000032 29 6 0.000000073 -0.000000055 0.000000082 30 6 0.000000050 -0.000000034 0.000000026 31 6 -0.000000015 0.000000013 -0.000000113 32 1 -0.000000247 -0.000000168 -0.000000042 33 1 0.000000645 -0.000000716 0.000000315 34 1 -0.000000185 0.000000524 -0.000000156 35 1 0.000000947 0.000000944 0.000000066 36 1 0.000000250 -0.000000389 0.000000154 37 1 -0.000000952 0.000000287 -0.000000329 38 1 -0.000000839 0.000000250 -0.000000284 39 1 -0.000000713 0.000000260 -0.000000265 40 1 0.000000377 -0.000000138 0.000000119 41 1 0.000000259 -0.000000136 0.000000089 42 1 0.000000316 -0.000000720 0.000000233 43 1 -0.000000181 -0.000000814 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000376 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 0.000000050 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 90 91 181 DE= 2.27D-12 DEPred=-9.80D-12 R=-2.32D-01 Trust test=-2.32D-01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00275 0.00353 0.00588 0.00868 Eigenvalues --- 0.01283 0.01540 0.01622 0.01676 0.01830 Eigenvalues --- 0.01906 0.01969 0.02039 0.02082 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02302 0.02406 Eigenvalues --- 0.02481 0.02555 0.02590 0.02633 0.02852 Eigenvalues --- 0.02953 0.03858 0.04407 0.05275 0.05717 Eigenvalues --- 0.05871 0.05934 0.06594 0.06711 0.07577 Eigenvalues --- 0.08189 0.08471 0.09289 0.10451 0.12295 Eigenvalues --- 0.13184 0.14440 0.15738 0.15800 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16387 0.17873 0.19460 0.20569 0.21130 Eigenvalues --- 0.22029 0.22593 0.22721 0.23004 0.23954 Eigenvalues --- 0.24030 0.24204 0.24438 0.24520 0.24987 Eigenvalues --- 0.25108 0.25849 0.26317 0.27093 0.28370 Eigenvalues --- 0.29513 0.30474 0.30820 0.31969 0.32810 Eigenvalues --- 0.33212 0.34379 0.34758 0.34957 0.35146 Eigenvalues --- 0.35290 0.35373 0.35384 0.35451 0.35469 Eigenvalues --- 0.35484 0.35647 0.35701 0.35783 0.35889 Eigenvalues --- 0.36000 0.36242 0.37444 0.41086 0.42559 Eigenvalues --- 0.42736 0.43232 0.45622 0.46121 0.46899 Eigenvalues --- 0.46966 0.48197 0.49045 0.49157 0.49790 Eigenvalues --- 0.51382 0.51733 0.52388 0.53220 0.54276 Eigenvalues --- 0.54704 0.56686 0.57514 0.59552 0.61074 Eigenvalues --- 0.64882 0.69672 1.32603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.81499248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56663 0.43337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 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0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.150876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674434 5.298325 7.287587 2 9 0 -1.138055 7.910595 3.752494 3 9 0 3.818698 9.714055 3.890302 4 8 0 3.131789 5.688417 4.876422 5 1 0 3.392926 5.428574 3.966924 6 7 0 5.361996 7.361405 0.982697 7 7 0 4.546636 5.968698 2.548563 8 7 0 5.013002 7.103281 3.124360 9 7 0 2.002972 7.549955 8.467925 10 7 0 -0.396967 9.351713 15.462522 11 6 0 4.776035 6.175421 1.265675 12 6 0 5.488613 7.918868 2.171540 13 6 0 4.923097 7.276424 4.564224 14 6 0 3.513667 7.003134 5.051567 15 6 0 2.371915 8.053204 4.904687 16 6 0 1.031613 7.535119 4.535067 17 6 0 0.075981 8.370245 4.094196 18 6 0 0.272288 9.802969 4.216045 19 6 0 1.549441 10.217251 4.189922 20 6 0 2.586981 9.407345 4.364596 21 6 0 3.010221 7.632036 6.282844 22 6 0 2.259052 6.940574 7.350213 23 6 0 1.041833 5.497508 8.870147 24 6 0 1.310596 6.747811 9.347476 25 6 0 0.937087 7.290386 10.666670 26 6 0 0.276723 6.508462 11.620258 27 6 0 -0.068635 7.033705 12.852561 28 6 0 0.244913 8.362053 13.155120 29 6 0 0.905546 9.152210 12.211232 30 6 0 1.246204 8.617256 10.980707 31 6 0 -0.110387 8.910299 14.432067 32 1 0 4.511012 5.444723 0.515170 33 1 0 5.902965 8.892656 2.386242 34 1 0 0.828071 6.477934 4.636213 35 1 0 -0.575444 10.420230 4.506602 36 1 0 3.610394 8.438037 6.691618 37 1 0 0.516757 4.688287 9.354604 38 1 0 0.028921 5.475494 11.404440 39 1 0 -0.579928 6.420422 13.585462 40 1 0 1.148349 10.182084 12.446448 41 1 0 1.757888 9.222414 10.243098 42 1 0 5.251702 8.282820 4.804682 43 1 0 5.584099 6.553594 5.049809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218326 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741254 5.170705 4.307261 0.981273 0.000000 6 N 7.589865 7.086892 4.046096 4.788925 4.064319 7 N 5.581872 6.126673 4.044485 2.738481 1.906445 8 N 5.633503 6.235528 2.971392 2.934369 2.477742 9 N 2.563391 5.677271 5.379110 4.199815 5.166356 10 N 9.356828 11.821624 12.321502 11.744674 12.724114 11 C 6.830275 6.646168 4.508557 3.997276 3.125303 12 C 6.898489 6.812651 2.994237 4.224443 3.717106 13 C 4.677969 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708646 3.696996 2.424991 2.484034 2.968256 16 C 3.604557 2.336849 3.596016 2.817369 3.214983 17 C 4.710571 1.342356 3.981876 4.140294 4.435284 18 C 5.629583 2.405208 3.562448 5.053947 5.379198 19 C 5.814378 3.568562 2.343610 4.846178 5.136106 20 C 5.124516 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867079 3.273026 2.402177 3.219501 22 C 1.744328 5.042307 4.700604 2.906753 3.875365 23 C 1.715912 6.063437 7.091481 4.511563 5.438196 24 C 2.544903 6.217056 6.698501 4.942608 5.918345 25 C 3.991265 7.245462 7.752227 6.396092 7.374557 26 C 4.710633 8.115990 9.087004 7.369070 8.333690 27 C 6.084305 9.204554 10.130040 8.698925 9.670231 28 C 6.771847 9.514505 10.021811 9.166200 10.145847 29 C 6.299675 8.790231 8.834025 8.411507 9.381958 30 C 4.983756 7.644026 7.621978 7.028216 7.998078 31 C 8.202167 10.775379 11.278854 10.592572 11.572157 32 H 7.343925 6.962236 5.486165 4.580629 3.628358 33 H 7.404247 7.239270 2.698344 4.914016 4.560561 34 H 3.022845 2.588267 4.469084 2.447070 2.850891 35 H 6.247378 2.680201 4.492994 6.022490 6.399675 36 H 3.736430 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671231 8.125255 5.281361 6.152030 38 H 4.437069 8.114421 9.422849 7.231054 8.163049 39 H 6.782660 9.960893 11.144149 9.495265 10.453880 40 H 7.123322 9.272116 8.975380 9.023989 9.976788 41 H 4.913297 7.227400 6.696766 6.570993 7.513782 42 H 5.279098 6.486497 2.222166 3.351135 3.507649 43 H 4.676413 6.979386 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235672 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882707 12.303772 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824382 3.323742 3.617464 10.991847 16 C 5.603724 4.330735 4.245943 4.051065 11.169160 17 C 6.216200 5.305014 5.188445 4.849296 11.420411 18 C 6.505451 5.979313 5.563673 5.113690 11.275406 19 C 5.742623 5.452288 4.777917 5.061766 11.472105 20 C 4.829474 4.354598 3.568260 4.541836 11.492215 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249920 1.377109 6.862206 25 C 10.647263 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040874 9.745072 3.741904 4.827104 27 C 13.057289 11.340518 10.975689 4.876792 3.506118 28 C 13.242119 11.693247 11.177447 5.071496 2.591436 29 C 12.212572 10.805529 10.180400 4.217098 3.508166 30 C 10.884719 9.434446 8.843251 2.833003 4.829710 31 C 14.602452 13.098036 12.545066 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348446 14.522017 34 H 5.889412 4.294803 4.493373 4.148691 11.268021 35 H 7.551656 7.062985 6.644056 5.529809 11.009349 36 H 6.067868 4.913155 4.058844 2.554948 9.686202 37 H 10.035474 8.012589 8.053841 3.344276 7.738805 38 H 11.857954 9.953872 9.800535 4.101632 5.628009 39 H 13.965013 12.177802 11.881996 5.842637 3.485584 40 H 12.535096 11.281361 10.550635 4.846352 3.489157 41 H 10.109796 8.807364 8.109434 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109482 43 H 4.152504 2.770318 2.082225 5.049824 12.329932 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748502 4.147523 2.688463 1.558145 0.000000 16 C 5.153484 5.059483 3.900182 2.590438 1.483726 17 C 5.908324 5.761678 4.991183 3.821418 2.455346 18 C 6.492112 5.910997 5.304214 4.363909 2.818570 19 C 5.941255 4.987334 4.491116 3.864086 2.422902 20 C 4.984035 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689104 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017399 4.834619 4.750665 25 C 10.215644 9.658086 7.288918 6.184713 5.986742 26 C 11.294783 10.882615 8.483288 7.339633 7.202427 27 C 12.588224 12.072726 9.678472 8.584249 8.376416 28 C 12.910125 12.179155 9.842128 8.843019 8.525794 29 C 11.985290 11.105001 8.839458 7.917173 7.532838 30 C 10.620928 9.802408 7.515892 6.549923 6.205111 31 C 14.307710 13.514890 11.197314 10.235470 9.882682 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883739 4.047591 4.417641 34 H 5.199852 5.465488 4.172770 2.767811 2.221938 35 H 7.560445 6.962910 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216931 11.001125 8.601445 7.405143 7.374347 39 H 13.435904 13.013460 10.601828 9.482850 9.313174 40 H 12.418661 11.381290 9.209834 8.389560 7.931418 41 H 9.949246 8.987079 6.786386 5.912695 5.499338 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128120 4.172697 4.686528 4.607343 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884359 5.635025 6.061654 6.220484 5.790627 25 C 6.137213 6.716027 6.954538 7.133708 6.849803 26 C 7.198876 7.755523 8.104084 8.401478 8.147726 27 C 8.404918 8.860936 9.076037 9.369869 9.204998 28 C 8.695288 9.062502 9.054505 9.247613 9.157031 29 C 7.845660 8.196701 8.046584 8.117286 8.028823 30 C 6.539369 6.989597 6.936504 6.983317 6.796679 31 C 10.057131 10.353645 10.262086 10.457758 10.434406 32 H 5.712752 6.406060 7.117412 6.712058 5.849987 33 H 5.494581 6.094568 5.990105 4.894996 3.895451 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621162 6.436069 7.254277 7.636088 7.173250 38 H 7.241252 7.862662 8.394003 8.766158 8.459464 39 H 9.260090 9.711650 9.997693 10.355013 10.196832 40 H 8.343260 8.613526 8.285574 8.266338 8.245375 41 H 5.996337 6.431485 6.234535 6.137923 5.939561 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484214 10.919357 33 H 5.014044 6.459856 8.786277 8.610980 9.787375 34 H 2.967343 3.102828 4.351221 4.743591 6.085917 35 H 4.877095 5.313049 6.774164 6.362221 7.073197 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206895 7.346002 43 H 3.050945 4.061718 6.028473 6.063867 7.327123 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255535 13.655722 12.788381 11.412773 33 H 11.072761 12.192601 12.176363 11.025969 9.778860 34 H 7.005841 8.283799 8.744241 8.033596 6.708513 35 H 8.162856 9.021110 8.927818 7.947485 6.962985 36 H 6.255247 7.311950 7.287598 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728033 9.736736 8.631448 7.368796 43 H 8.446365 9.647116 9.872867 8.940227 7.632273 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136857 5.622683 6.053742 0.000000 35 H 10.050424 8.158384 6.985642 4.186687 0.000000 36 H 8.601267 6.922394 4.898860 3.975929 5.120999 37 H 6.633199 9.729433 9.759407 5.055984 7.586251 38 H 4.580809 11.775665 11.292001 6.888572 8.508574 39 H 2.671459 14.060661 13.174307 9.059516 9.920896 40 H 2.672927 13.270474 11.201640 8.650033 8.128304 41 H 4.597317 10.792739 8.889353 6.311410 6.307661 42 H 11.037766 5.196472 2.577769 4.780638 6.213936 43 H 11.225329 4.789995 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497802 6.335631 4.948827 4.293529 0.000000 41 H 4.081671 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872166 10.704137 8.879263 43 H 3.184678 6.905693 8.509033 10.529499 9.356928 41 42 43 41 H 0.000000 42 H 6.531918 0.000000 43 H 6.980885 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183536 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431735366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000015 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3014 2928. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000684 0.000000130 -0.000000231 2 9 0.000000314 0.000001173 -0.000000190 3 9 0.000000793 -0.000000231 0.000000280 4 8 -0.000000435 -0.000000095 -0.000000072 5 1 -0.000000407 -0.000000145 -0.000000109 6 7 0.000000300 -0.000000467 0.000000201 7 7 -0.000000152 -0.000000350 0.000000021 8 7 0.000000087 -0.000000481 0.000000171 9 7 -0.000000070 -0.000000101 -0.000000006 10 7 0.000000055 0.000000018 -0.000000046 11 6 -0.000000014 -0.000000332 0.000000013 12 6 0.000000309 -0.000000535 0.000000192 13 6 0.000000021 -0.000000583 0.000000113 14 6 -0.000000055 -0.000000258 0.000000073 15 6 0.000000243 0.000000134 0.000000072 16 6 0.000000107 0.000000500 -0.000000056 17 6 0.000000367 0.000000805 -0.000000065 18 6 0.000000782 0.000000732 0.000000030 19 6 0.000000891 0.000000340 0.000000167 20 6 0.000000658 0.000000078 0.000000169 21 6 0.000000049 -0.000000189 0.000000067 22 6 -0.000000226 -0.000000050 -0.000000043 23 6 -0.000000724 0.000000177 -0.000000227 24 6 -0.000000380 0.000000062 -0.000000116 25 6 -0.000000331 0.000000056 -0.000000101 26 6 -0.000000589 0.000000188 -0.000000220 27 6 -0.000000512 0.000000084 -0.000000206 28 6 -0.000000115 0.000000038 -0.000000092 29 6 0.000000180 -0.000000028 -0.000000018 30 6 0.000000035 -0.000000065 0.000000006 31 6 -0.000000165 0.000000152 0.000000123 32 1 -0.000000195 -0.000000186 -0.000000023 33 1 0.000000618 -0.000000695 0.000000320 34 1 -0.000000174 0.000000541 -0.000000167 35 1 0.000000936 0.000000959 0.000000033 36 1 0.000000245 -0.000000394 0.000000145 37 1 -0.000000963 0.000000276 -0.000000319 38 1 -0.000000875 0.000000263 -0.000000290 39 1 -0.000000730 0.000000257 -0.000000232 40 1 0.000000416 -0.000000129 0.000000161 41 1 0.000000254 -0.000000142 0.000000108 42 1 0.000000323 -0.000000697 0.000000241 43 1 -0.000000188 -0.000000815 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000376 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 0.000000059 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 182 DE= 0.00D+00 DEPred=-1.15D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00059 0.00268 0.00365 0.00573 0.00870 Eigenvalues --- 0.01282 0.01538 0.01626 0.01672 0.01830 Eigenvalues --- 0.01906 0.01968 0.02041 0.02081 0.02112 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02213 Eigenvalues --- 0.02226 0.02234 0.02274 0.02306 0.02405 Eigenvalues --- 0.02472 0.02553 0.02591 0.02637 0.02848 Eigenvalues --- 0.02936 0.03853 0.04413 0.05276 0.05713 Eigenvalues --- 0.05871 0.05929 0.06586 0.06712 0.07581 Eigenvalues --- 0.08189 0.08472 0.09289 0.10449 0.12296 Eigenvalues --- 0.13184 0.14454 0.15763 0.15798 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16399 0.17880 0.19460 0.20690 0.21129 Eigenvalues --- 0.22036 0.22592 0.22704 0.23010 0.23956 Eigenvalues --- 0.24056 0.24206 0.24459 0.24525 0.24989 Eigenvalues --- 0.25108 0.25852 0.26376 0.27092 0.28371 Eigenvalues --- 0.29507 0.30574 0.30815 0.31996 0.32822 Eigenvalues --- 0.33226 0.34379 0.34783 0.34970 0.35154 Eigenvalues --- 0.35312 0.35373 0.35402 0.35453 0.35473 Eigenvalues --- 0.35491 0.35651 0.35710 0.35779 0.35891 Eigenvalues --- 0.36003 0.36243 0.37528 0.41098 0.42564 Eigenvalues --- 0.42736 0.43470 0.45577 0.46124 0.46906 Eigenvalues --- 0.46962 0.48195 0.49040 0.49165 0.49860 Eigenvalues --- 0.51388 0.51735 0.52387 0.53296 0.54475 Eigenvalues --- 0.54728 0.56747 0.57532 0.59563 0.61251 Eigenvalues --- 0.64890 0.69788 1.32682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.16726436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65899 0.34101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000022 0.000004 NO Predicted change in Energy=-1.893718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674399 5.298340 7.287575 2 9 0 -1.138055 7.910589 3.752452 3 9 0 3.818693 9.714059 3.890299 4 8 0 3.131782 5.688423 4.876425 5 1 0 3.392932 5.428575 3.966932 6 7 0 5.362016 7.361395 0.982712 7 7 0 4.546658 5.968690 2.548580 8 7 0 5.013009 7.103281 3.124374 9 7 0 2.002957 7.549962 8.467923 10 7 0 -0.396913 9.351691 15.462551 11 6 0 4.776065 6.175407 1.265693 12 6 0 5.488619 7.918867 2.171552 13 6 0 4.923091 7.276432 4.564236 14 6 0 3.513657 7.003141 5.051568 15 6 0 2.371905 8.053208 4.904677 16 6 0 1.031607 7.535119 4.535047 17 6 0 0.075976 8.370242 4.094165 18 6 0 0.272280 9.802967 4.216011 19 6 0 1.549432 10.217251 4.189898 20 6 0 2.586972 9.407348 4.364584 21 6 0 3.010201 7.632046 6.282840 22 6 0 2.259028 6.940585 7.350207 23 6 0 1.041803 5.497520 8.870137 24 6 0 1.310578 6.747819 9.347472 25 6 0 0.937081 7.290388 10.666672 26 6 0 0.276725 6.508461 11.620262 27 6 0 -0.068618 7.033698 12.852571 28 6 0 0.244937 8.362043 13.155135 29 6 0 0.905561 9.152204 12.211244 30 6 0 1.246205 8.617256 10.980713 31 6 0 -0.110347 8.910282 14.432090 32 1 0 4.511055 5.444701 0.515191 33 1 0 5.902960 8.892660 2.386250 34 1 0 0.828066 6.477934 4.636193 35 1 0 -0.575457 10.420227 4.506558 36 1 0 3.610370 8.438049 6.691616 37 1 0 0.516723 4.688301 9.354593 38 1 0 0.028919 5.475495 11.404441 39 1 0 -0.579905 6.420412 13.585475 40 1 0 1.148369 10.182076 12.446464 41 1 0 1.757883 9.222416 10.243102 42 1 0 5.251691 8.282830 4.804691 43 1 0 5.584090 6.553606 5.049830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170709 4.307264 0.981273 0.000000 6 N 7.589863 7.086889 4.046102 4.788923 4.064315 7 N 5.581874 6.126682 4.044494 2.738482 1.906445 8 N 5.633505 6.235528 2.971396 2.934369 2.477740 9 N 2.563391 5.677294 5.379112 4.199813 5.166355 10 N 9.356827 11.821696 12.321512 11.744671 12.724111 11 C 6.830274 6.646174 4.508567 3.997275 3.125302 12 C 6.898487 6.812644 2.994238 4.224440 3.717103 13 C 4.677972 6.148059 2.759694 2.414129 2.472394 14 C 3.359903 4.914223 2.964906 1.380213 1.915795 15 C 3.708641 3.696996 2.424991 2.484034 2.968259 16 C 3.604549 2.336849 3.596016 2.817368 3.214987 17 C 4.710563 1.342356 3.981876 4.140294 4.435289 18 C 5.629574 2.405208 3.562448 5.053946 5.379202 19 C 5.814371 3.568562 2.343610 4.846178 5.136110 20 C 5.124511 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867081 3.273025 2.402177 3.219502 22 C 1.744328 5.042314 4.700604 2.906752 3.875366 23 C 1.715912 6.063447 7.091481 4.511562 5.438196 24 C 2.544903 6.217080 6.698504 4.942607 5.918345 25 C 3.991264 7.245501 7.752232 6.396090 7.374555 26 C 4.710633 8.116034 9.087009 7.369067 8.333688 27 C 6.084305 9.204608 10.130047 8.698922 9.670229 28 C 6.771846 9.514564 10.021820 9.166197 10.145846 29 C 6.299675 8.790287 8.834033 8.411505 9.381956 30 C 4.983756 7.644072 7.621984 7.028215 7.998078 31 C 8.202167 10.775446 11.278864 10.592569 11.572155 32 H 7.343924 6.962248 5.486177 4.580628 3.628357 33 H 7.404245 7.239258 2.698338 4.914013 4.560557 34 H 3.022838 2.588267 4.469084 2.447069 2.850895 35 H 6.247369 2.680201 4.492994 6.022490 6.399679 36 H 3.736432 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671238 8.125254 5.281360 6.152030 38 H 4.437069 8.114460 9.422853 7.231051 8.163046 39 H 6.782660 9.960949 11.144156 9.495261 10.453877 40 H 7.123322 9.272175 8.975390 9.023986 9.976787 41 H 4.913297 7.227440 6.696772 6.570992 7.513783 42 H 5.279102 6.486495 2.222164 3.351135 3.507649 43 H 4.676418 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149264 0.000000 10 N 15.709624 14.235668 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606270 13 C 3.609320 2.432028 1.453021 4.882701 12.303756 14 C 4.483344 2.898643 2.443801 3.775276 11.366478 15 C 4.980079 3.824390 3.323744 3.617472 10.991866 16 C 5.603723 4.330743 4.245945 4.051081 11.169197 17 C 6.216199 5.305024 5.188446 4.849316 11.420467 18 C 6.505453 5.979324 5.563676 5.113710 11.275466 19 C 5.742627 5.452299 4.777920 5.061780 11.472147 20 C 4.829478 4.354608 3.568263 4.541844 11.492238 21 C 5.804795 4.367167 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184212 7.243486 7.166780 2.301763 7.770744 24 C 9.314496 7.569952 7.249917 1.377109 6.862206 25 C 10.647262 8.982169 8.575224 2.457228 5.387853 26 C 11.821386 10.040871 9.745066 3.741904 4.827104 27 C 13.057287 11.340514 10.975682 4.876791 3.506118 28 C 13.242118 11.693244 11.177440 5.071496 2.591436 29 C 12.212573 10.805528 10.180394 4.217098 3.508166 30 C 10.884720 9.434445 8.843246 2.833003 4.829710 31 C 14.602451 13.098033 12.545058 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348442 14.522009 34 H 5.889408 4.294809 4.493373 4.148707 11.268056 35 H 7.551658 7.062996 6.644058 5.529832 11.009424 36 H 6.067869 4.913157 4.058844 2.554944 9.686194 37 H 10.035472 8.012589 8.053840 3.344276 7.738805 38 H 11.857951 9.953868 9.800529 4.101632 5.628009 39 H 13.965011 12.177798 11.881988 5.842636 3.485584 40 H 12.535098 11.281360 10.550629 4.846352 3.489158 41 H 10.109798 8.807365 8.109431 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950822 12.109466 43 H 4.152504 2.770314 2.082224 5.049812 12.329900 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748508 4.147521 2.688463 1.558145 0.000000 16 C 5.153490 5.059479 3.900182 2.590438 1.483726 17 C 5.908332 5.761674 4.991183 3.821418 2.455346 18 C 6.492122 5.910993 5.304214 4.363910 2.818570 19 C 5.941266 4.987333 4.491116 3.864086 2.422902 20 C 4.984044 3.929952 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471401 1.576114 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498930 8.396912 6.063803 4.791495 4.901591 24 C 8.812060 8.385774 6.017393 4.834618 4.750672 25 C 10.215645 9.658082 7.288909 6.184711 5.986752 26 C 11.294782 10.882610 8.483278 7.339631 7.202438 27 C 12.588224 12.072721 9.678460 8.584246 8.376430 28 C 12.910126 12.179150 9.842115 8.843017 8.525810 29 C 11.985292 11.104997 8.839446 7.917171 7.532853 30 C 10.620930 9.802405 7.515882 6.549921 6.205124 31 C 14.307710 13.514885 11.197299 10.235467 9.882699 32 H 1.080469 3.133793 4.463158 4.899209 5.536051 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199854 5.465482 4.172769 2.767811 2.221938 35 H 7.560455 6.962907 6.334098 5.356712 3.801080 36 H 5.993249 4.922230 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879290 38 H 11.216929 11.001120 8.601436 7.405140 7.374356 39 H 13.435903 13.013454 10.601815 9.482847 9.313187 40 H 12.418664 11.381287 9.209821 8.389559 7.931435 41 H 9.949250 8.987077 6.786377 5.912694 5.499351 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187089 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059667 3.632842 2.647740 22 C 3.128125 4.172703 4.686533 4.607345 3.886698 23 C 4.790086 5.656435 6.386700 6.666198 6.162330 24 C 4.884373 5.635045 6.061673 6.220497 5.790635 25 C 6.137235 6.716058 6.954570 7.133730 6.849816 26 C 7.198899 7.755557 8.104118 8.401502 8.147740 27 C 8.404947 8.860978 9.076081 9.369899 9.205015 28 C 8.695319 9.062549 9.054554 9.247648 9.157051 29 C 7.845690 8.196746 8.046632 8.117321 8.028843 30 C 6.539395 6.989635 6.936544 6.983345 6.796695 31 C 10.057166 10.353698 10.262142 10.457798 10.434428 32 H 5.712762 6.406072 7.117426 6.712072 5.849999 33 H 5.494572 6.094557 5.990095 4.894987 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697516 2.720655 37 H 5.621166 6.436074 7.254281 7.636089 7.173251 38 H 7.241272 7.862691 8.394032 8.766177 8.459474 39 H 9.260118 9.711693 9.997737 10.355044 10.196849 40 H 8.343293 8.613574 8.285627 8.266376 8.245396 41 H 5.996361 6.431520 6.234572 6.137950 5.939576 42 H 4.294286 5.224989 5.239456 4.222165 2.925571 43 H 4.685454 5.878161 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348449 7.350288 9.046746 9.484216 10.919360 33 H 5.014042 6.459853 8.786274 8.610976 9.787370 34 H 2.967344 3.102833 4.351228 4.743607 6.085939 35 H 4.877096 5.313055 6.774171 6.362244 7.073235 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206890 7.345994 43 H 3.050943 4.061715 6.028469 6.063856 7.327105 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655725 12.788386 11.412778 33 H 11.072755 12.192594 12.176357 11.025963 9.778855 34 H 7.005865 8.283827 8.744272 8.033625 6.708538 35 H 8.162898 9.021164 8.927880 7.947545 6.963033 36 H 6.255242 7.311944 7.287592 6.188078 4.900790 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728021 9.736723 8.631436 7.368786 43 H 8.446345 9.647092 9.872840 8.940202 7.632252 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136890 5.622689 6.053733 0.000000 35 H 10.050494 8.158398 6.985632 4.186687 0.000000 36 H 8.601260 6.922397 4.898858 3.975931 5.121001 37 H 6.633199 9.729432 9.759405 5.055989 7.586255 38 H 4.580810 11.775664 11.291995 6.888593 8.508609 39 H 2.671459 14.060662 13.174300 9.059545 9.920951 40 H 2.672927 13.270480 11.201635 8.650063 8.128369 41 H 4.597318 10.792745 8.889349 6.311432 6.307706 42 H 11.037751 5.196473 2.577770 4.780638 6.213936 43 H 11.225299 4.789992 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619233 2.249335 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497796 6.335630 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872158 10.704124 8.879250 43 H 3.184675 6.905690 8.509015 10.529474 9.356901 41 42 43 41 H 0.000000 42 H 6.531909 0.000000 43 H 6.980866 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183523 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2423297272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000029 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2641 2481. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000654 0.000000072 -0.000000159 2 9 0.000000243 0.000001162 -0.000000135 3 9 0.000000719 -0.000000235 0.000000248 4 8 -0.000000367 -0.000000123 -0.000000115 5 1 -0.000000471 -0.000000070 -0.000000055 6 7 0.000000283 -0.000000383 0.000000102 7 7 -0.000000236 -0.000000310 0.000000052 8 7 0.000000062 -0.000000598 -0.000000011 9 7 -0.000000164 -0.000000014 -0.000000015 10 7 -0.000000127 0.000000138 0.000000042 11 6 -0.000000128 -0.000000252 0.000000131 12 6 0.000000460 -0.000000626 0.000000318 13 6 0.000000101 -0.000000602 0.000000190 14 6 -0.000000040 -0.000000276 -0.000000020 15 6 0.000000272 0.000000082 0.000000043 16 6 0.000000159 0.000000480 -0.000000092 17 6 0.000000377 0.000000816 -0.000000091 18 6 0.000000800 0.000000731 0.000000099 19 6 0.000000910 0.000000438 0.000000162 20 6 0.000000685 0.000000077 0.000000131 21 6 0.000000047 -0.000000180 -0.000000000 22 6 -0.000000161 -0.000000098 -0.000000045 23 6 -0.000000669 0.000000153 -0.000000229 24 6 -0.000000380 0.000000014 -0.000000115 25 6 -0.000000267 0.000000067 -0.000000084 26 6 -0.000000597 0.000000146 -0.000000158 27 6 -0.000000516 0.000000332 -0.000000127 28 6 -0.000000218 0.000000085 0.000000002 29 6 0.000000041 -0.000000103 0.000000167 30 6 0.000000081 -0.000000045 0.000000059 31 6 0.000000077 -0.000000087 -0.000000314 32 1 -0.000000259 -0.000000142 -0.000000025 33 1 0.000000656 -0.000000716 0.000000315 34 1 -0.000000182 0.000000558 -0.000000155 35 1 0.000000936 0.000000952 0.000000084 36 1 0.000000254 -0.000000385 0.000000160 37 1 -0.000000953 0.000000278 -0.000000327 38 1 -0.000000853 0.000000248 -0.000000294 39 1 -0.000000726 0.000000269 -0.000000293 40 1 0.000000382 -0.000000162 0.000000107 41 1 0.000000279 -0.000000144 0.000000094 42 1 0.000000313 -0.000000728 0.000000231 43 1 -0.000000166 -0.000000821 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000087 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 183 DE= -1.18D-11 DEPred=-1.89D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00059 0.00271 0.00353 0.00593 0.00866 Eigenvalues --- 0.01283 0.01541 0.01623 0.01676 0.01830 Eigenvalues --- 0.01906 0.01979 0.02041 0.02082 0.02113 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02210 Eigenvalues --- 0.02225 0.02234 0.02274 0.02305 0.02406 Eigenvalues --- 0.02481 0.02555 0.02590 0.02634 0.02869 Eigenvalues --- 0.02974 0.03857 0.04412 0.05274 0.05719 Eigenvalues --- 0.05869 0.05937 0.06594 0.06714 0.07578 Eigenvalues --- 0.08189 0.08471 0.09288 0.10452 0.12296 Eigenvalues --- 0.13186 0.14445 0.15748 0.15799 0.15954 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16392 0.17872 0.19462 0.20606 0.21132 Eigenvalues --- 0.22032 0.22595 0.22716 0.23008 0.23954 Eigenvalues --- 0.24037 0.24203 0.24441 0.24521 0.24988 Eigenvalues --- 0.25109 0.25850 0.26343 0.27093 0.28370 Eigenvalues --- 0.29507 0.30503 0.30819 0.31976 0.32815 Eigenvalues --- 0.33217 0.34379 0.34762 0.34961 0.35148 Eigenvalues --- 0.35297 0.35373 0.35389 0.35452 0.35471 Eigenvalues --- 0.35486 0.35648 0.35705 0.35782 0.35890 Eigenvalues --- 0.36001 0.36242 0.37463 0.41091 0.42559 Eigenvalues --- 0.42736 0.43319 0.45607 0.46122 0.46905 Eigenvalues --- 0.46978 0.48193 0.49041 0.49157 0.49810 Eigenvalues --- 0.51385 0.51731 0.52387 0.53225 0.54332 Eigenvalues --- 0.54709 0.56685 0.57518 0.59556 0.61129 Eigenvalues --- 0.64884 0.69711 1.32626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.81827804D-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= 5.87695310D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 -0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90070 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 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2.08827 A44 2.18784 -0.00000 0.00000 0.00000 0.00000 2.18784 A45 2.03037 0.00000 0.00000 0.00000 0.00000 2.03037 A46 2.15438 -0.00000 0.00000 -0.00001 -0.00001 2.15437 A47 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A48 1.93570 0.00000 0.00000 0.00000 0.00000 1.93571 A49 1.98956 -0.00000 0.00000 -0.00000 -0.00000 1.98956 A50 2.19598 0.00000 0.00000 -0.00000 -0.00000 2.19598 A51 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A52 1.93504 0.00000 0.00000 0.00000 0.00000 1.93504 A53 2.10160 -0.00000 0.00000 -0.00000 -0.00000 2.10160 A54 2.24654 -0.00000 0.00000 0.00000 0.00000 2.24654 A55 1.99235 0.00000 0.00000 -0.00000 -0.00000 1.99235 A56 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A57 2.21432 -0.00000 0.00000 0.00000 0.00000 2.21432 A58 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01057 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 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0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00001 -0.00001 0.09722 D44 2.66407 0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 -0.00001 -0.00001 -2.35270 D46 0.21415 0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 -0.00000 -0.00000 -2.87676 D48 0.27800 -0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 -0.00000 -0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 0.00000 0.00000 0.08182 D54 3.06644 0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 0.00000 0.00000 0.00000 0.00000 -2.04748 D59 -0.19821 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.909456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674489 5.298300 7.287606 2 9 0 -1.138054 7.910610 3.752563 3 9 0 3.818710 9.714048 3.890309 4 8 0 3.131798 5.688407 4.876417 5 1 0 3.392912 5.428573 3.966910 6 7 0 5.361963 7.361422 0.982673 7 7 0 4.546596 5.968712 2.548533 8 7 0 5.012989 7.103280 3.124337 9 7 0 2.002998 7.549943 8.467929 10 7 0 -0.397058 9.351750 15.462474 11 6 0 4.775983 6.175446 1.265644 12 6 0 5.488605 7.918869 2.171521 13 6 0 4.923108 7.276409 4.564204 14 6 0 3.513683 7.003122 5.051564 15 6 0 2.371934 8.053198 4.904705 16 6 0 1.031625 7.535120 4.535101 17 6 0 0.075989 8.370252 4.094249 18 6 0 0.272305 9.802975 4.216103 19 6 0 1.549459 10.217252 4.189962 20 6 0 2.586998 9.407341 4.364618 21 6 0 3.010255 7.632019 6.282851 22 6 0 2.259090 6.940556 7.350224 23 6 0 1.041879 5.497488 8.870162 24 6 0 1.310625 6.747798 9.347482 25 6 0 0.937096 7.290382 10.666668 26 6 0 0.276728 6.508461 11.620255 27 6 0 -0.068654 7.033714 12.852546 28 6 0 0.244874 8.362069 13.155095 29 6 0 0.905511 9.152223 12.211208 30 6 0 1.246195 8.617259 10.980694 31 6 0 -0.110454 8.910326 14.432029 32 1 0 4.510937 5.444762 0.515135 33 1 0 5.902977 8.892646 2.386229 34 1 0 0.828079 6.477936 4.636246 35 1 0 -0.575420 10.420238 4.506677 36 1 0 3.610436 8.438015 6.691623 37 1 0 0.516809 4.688265 9.354622 38 1 0 0.028941 5.475488 11.404445 39 1 0 -0.579951 6.420434 13.585447 40 1 0 1.148298 10.182103 12.446415 41 1 0 1.757881 9.222414 10.243086 42 1 0 5.251721 8.282801 4.804666 43 1 0 5.584113 6.553571 5.049772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218342 0.000000 3 F 5.969769 5.276444 0.000000 4 O 2.844251 4.942961 4.201195 0.000000 5 H 3.741252 5.170696 4.307257 0.981273 0.000000 6 N 7.589870 7.086897 4.046087 4.788931 4.064325 7 N 5.581870 6.126655 4.044468 2.738480 1.906445 8 N 5.633502 6.235526 2.971384 2.934371 2.477745 9 N 2.563391 5.677232 5.379105 4.199817 5.166356 10 N 9.356827 11.821504 12.321484 11.744680 12.724117 11 C 6.830276 6.646156 4.508540 3.997278 3.125307 12 C 6.898492 6.812663 2.994236 4.224448 3.717112 13 C 4.677965 6.148061 2.759694 2.414129 2.472398 14 C 3.359901 4.914224 2.964907 1.380213 1.915793 15 C 3.708653 3.696996 2.424991 2.484034 2.968250 16 C 3.604569 2.336849 3.596016 2.817370 3.214974 17 C 4.710586 1.342356 3.981876 4.140295 4.435275 18 C 5.629596 2.405208 3.562448 5.053947 5.379189 19 C 5.814389 3.568563 2.343610 4.846179 5.136099 20 C 5.124524 4.060890 1.355047 3.793311 4.079002 21 C 2.870548 4.867077 3.273027 2.402177 3.219500 22 C 1.744329 5.042296 4.700605 2.906753 3.875365 23 C 1.715912 6.063422 7.091481 4.511564 5.438196 24 C 2.544903 6.217015 6.698497 4.942611 5.918346 25 C 3.991265 7.245397 7.752219 6.396096 7.374558 26 C 4.710633 8.115923 9.086996 7.369074 8.333693 27 C 6.084305 9.204469 10.130029 8.698930 9.670235 28 C 6.771847 9.514405 10.021797 9.166205 10.145850 29 C 6.299675 8.790133 8.834010 8.411511 9.381960 30 C 4.983756 7.643944 7.621965 7.028220 7.998080 31 C 8.202167 10.775268 11.278838 10.592577 11.572160 32 H 7.343926 6.962215 5.486144 4.580630 3.628360 33 H 7.404251 7.239294 2.698356 4.914023 4.560568 34 H 3.022857 2.588267 4.469084 2.447071 2.850884 35 H 6.247392 2.680200 4.492994 6.022491 6.399666 36 H 3.736428 5.609312 3.085288 3.329326 4.065478 37 H 2.446410 6.671218 8.125255 5.281361 6.152029 38 H 4.437069 8.114369 9.422844 7.231058 8.163052 39 H 6.782661 9.960809 11.144139 9.495270 10.453883 40 H 7.123322 9.272009 8.975363 9.023993 9.976790 41 H 4.913297 7.227320 6.696753 6.570996 7.513783 42 H 5.279093 6.486499 2.222170 3.351134 3.507652 43 H 4.676405 6.979386 3.801265 2.606225 2.690645 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633961 6.149271 0.000000 10 N 15.709626 14.235678 13.658472 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839107 15.440182 12 C 1.319146 2.198325 1.341363 7.206269 14.606286 13 C 3.609320 2.432029 1.453021 4.882717 12.303799 14 C 4.483347 2.898634 2.443800 3.775279 11.366485 15 C 4.980076 3.824367 3.323737 3.617451 10.991817 16 C 5.603726 4.330717 4.245940 4.051040 11.169098 17 C 6.216202 5.304994 5.188441 4.849263 11.420317 18 C 6.505449 5.979291 5.563667 5.113656 11.275305 19 C 5.742618 5.452267 4.777910 5.061743 11.472033 20 C 4.829468 4.354579 3.568253 4.541822 11.492175 21 C 5.804795 4.367158 3.777132 2.407461 9.941465 22 C 7.095819 5.406792 5.046639 1.298538 8.870038 23 C 9.184218 7.243486 7.166784 2.301763 7.770744 24 C 9.314500 7.569953 7.249924 1.377109 6.862206 25 C 10.647265 8.982172 8.575236 2.457228 5.387853 26 C 11.821392 10.040879 9.745081 3.741904 4.827104 27 C 13.057293 11.340523 10.975700 4.876792 3.506118 28 C 13.242121 11.693252 11.177459 5.071496 2.591436 29 C 12.212572 10.805532 10.180411 4.217098 3.508166 30 C 10.884719 9.434448 8.843259 2.833003 4.829710 31 C 14.602453 13.098042 12.545079 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600493 16.210364 33 H 2.146465 3.227306 2.130426 7.348454 14.522031 34 H 5.889418 4.294790 4.493373 4.148666 11.267962 35 H 7.551654 7.062964 6.644050 5.529770 11.009222 36 H 6.067867 4.913151 4.058843 2.554954 9.686214 37 H 10.035479 8.012589 8.053843 3.344276 7.738804 38 H 11.857960 9.953877 9.800542 4.101632 5.628009 39 H 13.965018 12.177809 11.882007 5.842637 3.485584 40 H 12.535095 11.281364 10.550646 4.846352 3.489157 41 H 10.109794 8.807364 8.109442 2.451209 5.648230 42 H 3.933030 3.307922 2.066826 4.950836 12.109509 43 H 4.152502 2.770325 2.082226 5.049846 12.329986 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541156 0.000000 14 C 4.075738 3.610202 1.516141 0.000000 15 C 4.748490 4.147526 2.688462 1.558145 0.000000 16 C 5.153473 5.059491 3.900182 2.590438 1.483725 17 C 5.908310 5.761687 4.991183 3.821418 2.455346 18 C 6.492094 5.911003 5.304213 4.363909 2.818570 19 C 5.941236 4.987338 4.491116 3.864087 2.422902 20 C 4.984018 3.929955 3.168298 2.666628 1.473652 21 C 5.514686 4.809110 2.595999 1.471400 1.576113 22 C 6.628895 6.181086 3.869327 2.619495 2.689102 23 C 8.498932 8.396919 6.063808 4.791496 4.901586 24 C 8.812059 8.385782 6.017408 4.834621 4.750654 25 C 10.215644 9.658092 7.288933 6.184715 5.986724 26 C 11.294784 10.882623 8.483303 7.339636 7.202410 27 C 12.588226 12.072735 9.678491 8.584253 8.376395 28 C 12.910124 12.179164 9.842151 8.843023 8.525768 29 C 11.985287 11.105009 8.839481 7.917177 7.532811 30 C 10.620925 9.802415 7.515911 6.549926 6.205087 31 C 14.307709 13.514900 11.197339 10.235474 9.882653 32 H 1.080469 3.133793 4.463158 4.899204 5.536027 33 H 3.147857 1.079836 2.883738 4.047597 4.417653 34 H 5.199846 5.465497 4.172770 2.767811 2.221938 35 H 7.560428 6.962916 6.334097 5.356711 3.801079 36 H 5.993243 4.922231 2.756510 2.181300 2.207951 37 H 9.261957 9.314102 7.004432 5.732026 5.879288 38 H 11.216935 11.001133 8.601458 7.405146 7.374336 39 H 13.435907 13.013470 10.601847 9.482854 9.313154 40 H 12.418657 11.381298 9.209858 8.389564 7.931388 41 H 9.949242 8.987084 6.786405 5.912698 5.499313 42 H 4.146317 2.668710 1.085649 2.172398 2.890657 43 H 3.887888 3.187082 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641779 3.734285 4.059664 3.632842 2.647741 22 C 3.128113 4.172688 4.686520 4.607338 3.886694 23 C 4.790073 5.656418 6.386684 6.666189 6.162326 24 C 4.884335 5.634992 6.061622 6.220463 5.790615 25 C 6.137177 6.715974 6.954485 7.133672 6.849783 26 C 7.198840 7.755471 8.104031 8.401442 8.147706 27 C 8.404874 8.860870 9.075969 9.369822 9.204972 28 C 8.695235 9.062423 9.054421 9.247554 9.156999 29 C 7.845606 8.196621 8.046498 8.117224 8.028789 30 C 6.539322 6.989529 6.936432 6.983265 6.796650 31 C 10.057073 10.353557 10.261992 10.457691 10.434369 32 H 5.712735 6.406037 7.117386 6.712032 5.849965 33 H 5.494598 6.094589 5.990125 4.895013 3.895465 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480815 4.386714 4.374292 3.697515 2.720656 37 H 5.621157 6.436061 7.254269 7.636084 7.173249 38 H 7.241225 7.862623 8.393964 8.766132 8.459449 39 H 9.260046 9.711585 9.997627 10.354967 10.196807 40 H 8.343202 8.613439 8.285478 8.266268 8.245336 41 H 5.996290 6.431418 6.234461 6.137870 5.939530 42 H 4.294288 5.224992 5.239458 4.222168 2.925573 43 H 4.685454 5.878162 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348440 7.350283 9.046746 9.484211 10.919353 33 H 5.014050 6.459862 8.786283 8.610988 9.787385 34 H 2.967340 3.102819 4.351210 4.743566 6.085880 35 H 4.877092 5.313040 6.774151 6.362183 7.073132 36 H 1.084869 2.121856 4.471042 3.898660 4.925930 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447612 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151786 6.481434 6.206903 7.346016 43 H 3.050948 4.061726 6.028480 6.063887 7.327153 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255533 13.655716 12.788373 11.412766 33 H 11.072771 12.192613 12.176376 11.025981 9.778870 34 H 7.005805 8.283756 8.744191 8.033545 6.708469 35 H 8.162791 9.021025 8.927714 7.947378 6.962896 36 H 6.255253 7.311958 7.287609 6.188095 4.900806 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622707 9.728051 9.736758 8.631471 7.368815 43 H 8.446396 9.647155 9.872913 8.940272 7.632312 31 32 33 34 35 31 C 0.000000 32 H 15.068090 0.000000 33 H 13.463394 4.162532 0.000000 34 H 10.136801 5.622673 6.053759 0.000000 35 H 10.050306 8.158357 6.985661 4.186686 0.000000 36 H 8.601278 6.922389 4.898863 3.975927 5.120995 37 H 6.633198 9.729434 9.759413 5.055975 7.586241 38 H 4.580809 11.775666 11.292010 6.888544 8.508526 39 H 2.671459 14.060659 13.174319 9.059473 9.920813 40 H 2.672927 13.270463 11.201652 8.649979 8.128183 41 H 4.597317 10.792729 8.889363 6.311366 6.307572 42 H 11.037791 5.196471 2.577768 4.780639 6.213937 43 H 11.225379 4.790000 3.559131 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619242 2.249335 0.000000 39 H 8.315936 4.701401 2.453659 0.000000 40 H 6.497815 6.335631 4.948827 4.293529 0.000000 41 H 4.081682 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872176 10.704154 8.879288 43 H 3.184683 6.905699 8.509058 10.529538 9.356977 41 42 43 41 H 0.000000 42 H 6.531936 0.000000 43 H 6.980923 1.777864 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183558 0.0636784 0.0615116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2446184037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000072 -0.000039 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2511 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2832 110. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000593 0.000000183 -0.000000322 2 9 0.000000328 0.000001203 -0.000000205 3 9 0.000000948 -0.000000220 0.000000206 4 8 -0.000000574 -0.000000038 -0.000000006 5 1 -0.000000325 -0.000000206 -0.000000206 6 7 0.000000203 -0.000000613 0.000000260 7 7 -0.000000184 -0.000000342 -0.000000063 8 7 0.000000304 -0.000000431 0.000000525 9 7 -0.000000068 -0.000000154 -0.000000035 10 7 0.000000108 -0.000000018 -0.000000104 11 6 -0.000000003 -0.000000349 -0.000000211 12 6 0.000000277 -0.000000448 0.000000067 13 6 -0.000000083 -0.000000528 0.000000008 14 6 -0.000000063 -0.000000237 0.000000104 15 6 0.000000182 0.000000043 0.000000022 16 6 0.000000053 0.000000513 -0.000000058 17 6 0.000000463 0.000000745 0.000000040 18 6 0.000000712 0.000000778 -0.000000013 19 6 0.000000855 0.000000285 0.000000216 20 6 0.000000585 0.000000072 0.000000247 21 6 0.000000030 -0.000000199 0.000000180 22 6 -0.000000325 -0.000000058 -0.000000015 23 6 -0.000000745 0.000000159 -0.000000222 24 6 -0.000000365 0.000000178 -0.000000121 25 6 -0.000000365 0.000000029 -0.000000094 26 6 -0.000000577 0.000000217 -0.000000162 27 6 -0.000000459 0.000000044 -0.000000262 28 6 -0.000000078 0.000000098 -0.000000085 29 6 0.000000160 -0.000000085 -0.000000059 30 6 0.000000000 -0.000000000 0.000000041 31 6 -0.000000223 0.000000165 0.000000157 32 1 -0.000000183 -0.000000197 -0.000000015 33 1 0.000000657 -0.000000689 0.000000340 34 1 -0.000000155 0.000000585 -0.000000188 35 1 0.000000969 0.000000933 0.000000012 36 1 0.000000281 -0.000000390 0.000000155 37 1 -0.000000960 0.000000252 -0.000000294 38 1 -0.000000874 0.000000265 -0.000000290 39 1 -0.000000737 0.000000255 -0.000000227 40 1 0.000000426 -0.000000137 0.000000166 41 1 0.000000248 -0.000000155 0.000000118 42 1 0.000000357 -0.000000673 0.000000263 43 1 -0.000000209 -0.000000835 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001203 RMS 0.000000384 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 0.000000079 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 184 DE= 5.55D-11 DEPred=-4.91D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00271 0.00363 0.00587 0.00869 Eigenvalues --- 0.01283 0.01540 0.01623 0.01675 0.01830 Eigenvalues --- 0.01906 0.01972 0.02041 0.02082 0.02112 Eigenvalues --- 0.02125 0.02170 0.02182 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02406 Eigenvalues --- 0.02478 0.02554 0.02591 0.02636 0.02859 Eigenvalues --- 0.02956 0.03856 0.04410 0.05275 0.05714 Eigenvalues --- 0.05870 0.05932 0.06590 0.06710 0.07580 Eigenvalues --- 0.08189 0.08472 0.09288 0.10452 0.12297 Eigenvalues --- 0.13186 0.14449 0.15753 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16395 0.17879 0.19462 0.20649 0.21131 Eigenvalues --- 0.22033 0.22594 0.22710 0.23008 0.23956 Eigenvalues --- 0.24048 0.24205 0.24451 0.24522 0.24988 Eigenvalues --- 0.25109 0.25849 0.26328 0.27093 0.28370 Eigenvalues --- 0.29509 0.30512 0.30821 0.31983 0.32815 Eigenvalues --- 0.33219 0.34379 0.34767 0.34961 0.35150 Eigenvalues --- 0.35299 0.35373 0.35393 0.35453 0.35472 Eigenvalues --- 0.35488 0.35648 0.35707 0.35780 0.35891 Eigenvalues --- 0.36002 0.36242 0.37467 0.41096 0.42559 Eigenvalues --- 0.42736 0.43356 0.45584 0.46123 0.46907 Eigenvalues --- 0.46983 0.48189 0.49038 0.49144 0.49833 Eigenvalues --- 0.51383 0.51733 0.52387 0.53270 0.54367 Eigenvalues --- 0.54716 0.56726 0.57524 0.59558 0.61171 Eigenvalues --- 0.64885 0.69672 1.32657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.28359089D-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= 5.78532948D-04 Quartic linear search produced a step of -0.79914. Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 0.00000 -0.00000 1.90634 A6 2.09386 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-0.00001 0.00000 3.14022 D94 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D96 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00058 -0.00000 -0.00000 0.00000 0.00000 0.00058 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000046 0.000004 NO Predicted change in Energy=-2.153878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674404 5.298336 7.287573 2 9 0 -1.138052 7.910614 3.752484 3 9 0 3.818706 9.714056 3.890303 4 8 0 3.131782 5.688420 4.876420 5 1 0 3.392931 5.428571 3.966928 6 7 0 5.361991 7.361397 0.982700 7 7 0 4.546649 5.968684 2.548571 8 7 0 5.013007 7.103272 3.124365 9 7 0 2.002978 7.549953 8.467928 10 7 0 -0.396966 9.351708 15.462524 11 6 0 4.776042 6.175408 1.265682 12 6 0 5.488607 7.918863 2.171542 13 6 0 4.923098 7.276419 4.564228 14 6 0 3.513665 7.003135 5.051566 15 6 0 2.371917 8.053208 4.904684 16 6 0 1.031614 7.535128 4.535059 17 6 0 0.075984 8.370258 4.094191 18 6 0 0.272296 9.802982 4.216045 19 6 0 1.549450 10.217259 4.189924 20 6 0 2.586988 9.407350 4.364596 21 6 0 3.010217 7.632038 6.282843 22 6 0 2.259045 6.940577 7.350210 23 6 0 1.041810 5.497516 8.870136 24 6 0 1.310593 6.747812 9.347474 25 6 0 0.937089 7.290384 10.666672 26 6 0 0.276759 6.508448 11.620273 27 6 0 -0.068599 7.033691 12.852576 28 6 0 0.244917 8.362049 13.155123 29 6 0 0.905519 9.152217 12.211222 30 6 0 1.246177 8.617264 10.980698 31 6 0 -0.110384 8.910293 14.432070 32 1 0 4.511022 5.444706 0.515180 33 1 0 5.902950 8.892654 2.386240 34 1 0 0.828069 6.477943 4.636199 35 1 0 -0.575434 10.420244 4.506605 36 1 0 3.610390 8.438038 6.691619 37 1 0 0.516719 4.688301 9.354588 38 1 0 0.028984 5.475472 11.404465 39 1 0 -0.579868 6.420399 13.585487 40 1 0 1.148297 10.182099 12.446429 41 1 0 1.757837 9.222430 10.243079 42 1 0 5.251706 8.282815 4.804684 43 1 0 5.584095 6.553588 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218309 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170719 4.307266 0.981273 0.000000 6 N 7.589858 7.086882 4.046095 4.788918 4.064311 7 N 5.581873 6.126690 4.044497 2.738481 1.906443 8 N 5.633504 6.235532 2.971398 2.934368 2.477737 9 N 2.563391 5.677283 5.379113 4.199813 5.166356 10 N 9.356827 11.821632 12.321506 11.744673 12.724113 11 C 6.830270 6.646174 4.508565 3.997271 3.125298 12 C 6.898484 6.812639 2.994232 4.224437 3.717098 13 C 4.677973 6.148062 2.759697 2.414129 2.472392 14 C 3.359903 4.914224 2.964907 1.380213 1.915795 15 C 3.708639 3.696996 2.424991 2.484032 2.968261 16 C 3.604546 2.336849 3.596015 2.817368 3.214992 17 C 4.710556 1.342356 3.981875 4.140294 4.435296 18 C 5.629566 2.405208 3.562448 5.053946 5.379209 19 C 5.814366 3.568562 2.343610 4.846178 5.136116 20 C 5.124509 4.060889 1.355047 3.793310 4.079015 21 C 2.870547 4.867078 3.273027 2.402177 3.219503 22 C 1.744328 5.042308 4.700606 2.906752 3.875366 23 C 1.715912 6.063431 7.091481 4.511562 5.438196 24 C 2.544903 6.217063 6.698504 4.942607 5.918345 25 C 3.991264 7.245474 7.752231 6.396091 7.374556 26 C 4.710633 8.116024 9.087010 7.369067 8.333688 27 C 6.084304 9.204585 10.130046 8.698922 9.670229 28 C 6.771846 9.514516 10.021815 9.166198 10.145847 29 C 6.299674 8.790222 8.834027 8.411507 9.381959 30 C 4.983756 7.644015 7.621978 7.028217 7.998080 31 C 8.202166 10.775389 11.278858 10.592570 11.572156 32 H 7.343919 6.962247 5.486174 4.580625 3.628354 33 H 7.404242 7.239250 2.698329 4.914010 4.560553 34 H 3.022837 2.588268 4.469082 2.447069 2.850898 35 H 6.247359 2.680201 4.492994 6.022489 6.399685 36 H 3.736433 5.609312 3.085286 3.329326 4.065479 37 H 2.446410 6.671217 8.125253 5.281361 6.152030 38 H 4.437069 8.114475 9.422856 7.231049 8.163045 39 H 6.782660 9.960936 11.144157 9.495261 10.453876 40 H 7.123322 9.272093 8.975380 9.023990 9.976790 41 H 4.913297 7.227368 6.696764 6.570995 7.513785 42 H 5.279104 6.486498 2.222169 3.351135 3.507647 43 H 4.676420 6.979388 3.801267 2.606228 2.690634 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633963 6.149265 0.000000 10 N 15.709622 14.235672 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839107 15.440182 12 C 1.319146 2.198325 1.341363 7.206260 14.606273 13 C 3.609320 2.432028 1.453021 4.882703 12.303770 14 C 4.483339 2.898643 2.443800 3.775276 11.366480 15 C 4.980070 3.824391 3.323744 3.617470 10.991852 16 C 5.603713 4.330745 4.245945 4.051077 11.169167 17 C 6.216192 5.305030 5.188449 4.849307 11.420417 18 C 6.505448 5.979331 5.563680 5.113697 11.275409 19 C 5.742622 5.452305 4.777924 5.061771 11.472106 20 C 4.829471 4.354612 3.568265 4.541841 11.492218 21 C 5.804791 4.367168 3.777134 2.407460 9.941464 22 C 7.095812 5.406797 5.046637 1.298538 8.870038 23 C 9.184207 7.243486 7.166781 2.301763 7.770743 24 C 9.314492 7.569953 7.249918 1.377109 6.862206 25 C 10.647258 8.982170 8.575227 2.457228 5.387853 26 C 11.821381 10.040870 9.745066 3.741904 4.827104 27 C 13.057283 11.340514 10.975684 4.876791 3.506118 28 C 13.242115 11.693247 11.177446 5.071496 2.591436 29 C 12.212571 10.805533 10.180403 4.217099 3.508166 30 C 10.884717 9.434450 8.843254 2.833004 4.829710 31 C 14.602449 13.098037 12.545065 6.472080 1.157070 32 H 2.148586 2.100120 3.132200 8.600497 16.210371 33 H 2.146465 3.227306 2.130426 7.348439 14.522014 34 H 5.889396 4.294808 4.493371 4.148706 11.268032 35 H 7.551653 7.063004 6.644062 5.529815 11.009350 36 H 6.067867 4.913159 4.058846 2.554945 9.686200 37 H 10.035467 8.012589 8.053842 3.344276 7.738803 38 H 11.857945 9.953864 9.800524 4.101631 5.628009 39 H 13.965006 12.177797 11.881988 5.842636 3.485584 40 H 12.535097 11.281367 10.550641 4.846353 3.489157 41 H 10.109797 8.807371 8.109442 2.451211 5.648230 42 H 3.933032 3.307923 2.066826 4.950825 12.109483 43 H 4.152508 2.770313 2.082224 5.049815 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075739 3.610193 1.516141 0.000000 15 C 4.748503 4.147514 2.688463 1.558145 0.000000 16 C 5.153485 5.059472 3.900183 2.590439 1.483726 17 C 5.908330 5.761668 4.991185 3.821418 2.455346 18 C 6.492123 5.910989 5.304215 4.363909 2.818570 19 C 5.941267 4.987329 4.491118 3.864086 2.422901 20 C 4.984042 3.929946 3.168300 2.666628 1.473652 21 C 5.514690 4.809104 2.595999 1.471401 1.576114 22 C 6.628895 6.181078 3.869324 2.619494 2.689106 23 C 8.498926 8.396910 6.063806 4.791496 4.901588 24 C 8.812057 8.385771 6.017396 4.834619 4.750669 25 C 10.215642 9.658081 7.288915 6.184712 5.986747 26 C 11.294778 10.882607 8.483278 7.339631 7.202437 27 C 12.588220 12.072719 9.678463 8.584247 8.376426 28 C 12.910124 12.179152 9.842126 8.843019 8.525799 29 C 11.985291 11.105001 8.839461 7.917175 7.532838 30 C 10.620929 9.802407 7.515895 6.549924 6.205110 31 C 14.307709 13.514887 11.197311 10.235469 9.882687 32 H 1.080469 3.133793 4.463157 4.899207 5.536046 33 H 3.147857 1.079836 2.883740 4.047583 4.417627 34 H 5.199846 5.465473 4.172769 2.767811 2.221938 35 H 7.560457 6.962903 6.334099 5.356710 3.801079 36 H 5.993249 4.922229 2.756510 2.181301 2.207951 37 H 9.261949 9.314094 7.004432 5.732027 5.879286 38 H 11.216924 11.001114 8.601430 7.405139 7.374362 39 H 13.435899 13.013451 10.601816 9.482847 9.313187 40 H 12.418664 11.381293 9.209841 8.389563 7.931415 41 H 9.949249 8.987082 6.786396 5.912699 5.499331 42 H 4.146319 2.668712 1.085649 2.172399 2.890658 43 H 3.887884 3.187092 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734285 4.059662 3.632839 2.647740 22 C 3.128123 4.172697 4.686525 4.607340 3.886696 23 C 4.790079 5.656423 6.386685 6.666188 6.162326 24 C 4.884366 5.635031 6.061656 6.220485 5.790630 25 C 6.137223 6.716036 6.954544 7.133712 6.849808 26 C 7.198898 7.755550 8.104107 8.401494 8.147737 27 C 8.404938 8.860960 9.076058 9.369884 9.205009 28 C 8.695297 9.062510 9.054510 9.247616 9.157036 29 C 7.845659 8.196694 8.046572 8.117277 8.028821 30 C 6.539366 6.989588 6.936490 6.983306 6.796676 31 C 10.057140 10.353652 10.262090 10.457761 10.434409 32 H 5.712756 6.406070 7.117427 6.712073 5.849997 33 H 5.494563 6.094549 5.990087 4.894979 3.895435 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190177 1.088156 2.157921 3.323708 36 H 3.480816 4.386713 4.374289 3.697509 2.720652 37 H 5.621156 6.436057 7.254262 7.636076 7.173245 38 H 7.241284 7.862703 8.394041 8.766183 8.459480 39 H 9.260116 9.711684 9.997724 10.355035 10.196846 40 H 8.343251 8.613507 8.285549 8.266319 8.245367 41 H 5.996322 6.431458 6.234501 6.137898 5.939549 42 H 4.294288 5.224992 5.239458 4.222168 2.925573 43 H 4.685454 5.878162 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953611 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350284 9.046741 9.484211 10.919355 33 H 5.014038 6.459850 8.786271 8.610974 9.787369 34 H 2.967345 3.102834 4.351224 4.743603 6.085931 35 H 4.877090 5.313045 6.774152 6.362222 7.073201 36 H 1.084869 2.121855 4.471041 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071102 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402081 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762740 4.151786 6.481436 6.206895 7.346001 43 H 3.050944 4.061716 6.028473 6.063861 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932461 13.255533 13.655721 12.788382 11.412774 33 H 11.072751 12.192593 12.176359 11.025968 9.778858 34 H 7.005866 8.283823 8.744254 8.033599 6.708515 35 H 8.162883 9.021134 8.927822 7.947468 6.962965 36 H 6.255241 7.311945 7.287597 6.188086 4.900798 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728027 9.736736 8.631454 7.368802 43 H 8.446345 9.647098 9.872859 8.940228 7.632276 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136869 5.622679 6.053723 0.000000 35 H 10.050427 8.158400 6.985624 4.186687 0.000000 36 H 8.601266 6.922397 4.898856 3.975931 5.120991 37 H 6.633197 9.729426 9.759403 5.055982 7.586231 38 H 4.580810 11.775659 11.291988 6.888607 8.508617 39 H 2.671459 14.060657 13.174297 9.059545 9.920932 40 H 2.672927 13.270476 11.201642 8.650029 8.128270 41 H 4.597317 10.792741 8.889355 6.311401 6.307618 42 H 11.037766 5.196472 2.577770 4.780639 6.213937 43 H 11.225321 4.789993 3.559149 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542809 0.000000 38 H 6.619228 2.249338 0.000000 39 H 8.315921 4.701401 2.453659 0.000000 40 H 6.497807 6.335628 4.948827 4.293529 0.000000 41 H 4.081678 4.784153 4.286893 4.948529 2.479366 42 H 2.505700 7.486137 8.872153 10.704127 8.879274 43 H 3.184679 6.905697 8.509004 10.529475 9.356937 41 42 43 41 H 0.000000 42 H 6.531931 0.000000 43 H 6.980899 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432011657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000037 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000082 0.000050 -0.000035 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3302 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1952 63. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000584 -0.000000020 -0.000000086 2 9 0.000000425 0.000001225 -0.000000155 3 9 0.000000697 -0.000000285 0.000000318 4 8 -0.000000226 -0.000000307 -0.000000012 5 1 -0.000000601 -0.000000045 -0.000000122 6 7 0.000000260 -0.000000446 0.000000400 7 7 -0.000000292 -0.000000394 0.000000050 8 7 0.000000058 -0.000000285 0.000000202 9 7 -0.000000352 0.000000073 -0.000000026 10 7 0.000000075 -0.000000005 -0.000000119 11 6 0.000000047 -0.000000222 -0.000000170 12 6 0.000000427 -0.000000683 0.000000031 13 6 0.000000163 -0.000000616 0.000000103 14 6 -0.000000171 -0.000000339 0.000000087 15 6 0.000000399 0.000000350 0.000000086 16 6 0.000000168 0.000000426 -0.000000053 17 6 -0.000000075 0.000000688 -0.000000175 18 6 0.000001015 0.000000955 0.000000011 19 6 0.000001114 0.000000050 0.000000205 20 6 0.000000495 0.000000425 0.000000021 21 6 0.000000205 -0.000000193 0.000000002 22 6 -0.000000294 -0.000000039 -0.000000061 23 6 -0.000000699 0.000000258 -0.000000240 24 6 -0.000000399 -0.000000085 -0.000000120 25 6 -0.000000329 0.000000015 -0.000000121 26 6 -0.000000614 0.000000212 -0.000000316 27 6 -0.000000614 -0.000000082 -0.000000261 28 6 -0.000000101 -0.000000000 -0.000000125 29 6 0.000000296 0.000000104 -0.000000114 30 6 0.000000089 -0.000000144 -0.000000029 31 6 -0.000000274 0.000000283 0.000000413 32 1 -0.000000215 -0.000000211 0.000000003 33 1 0.000000601 -0.000000736 0.000000352 34 1 -0.000000218 0.000000436 -0.000000144 35 1 0.000000841 0.000000971 0.000000076 36 1 0.000000356 -0.000000469 0.000000194 37 1 -0.000000899 0.000000309 -0.000000318 38 1 -0.000000901 0.000000292 -0.000000291 39 1 -0.000000789 0.000000272 -0.000000224 40 1 0.000000474 -0.000000110 0.000000208 41 1 0.000000327 -0.000000152 0.000000135 42 1 0.000000248 -0.000000669 0.000000261 43 1 -0.000000135 -0.000000808 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001225 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000090 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 90 91 185 DE= -3.77D-11 DEPred=-2.15D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00073 0.00254 0.00361 0.00573 0.00871 Eigenvalues --- 0.01281 0.01540 0.01628 0.01674 0.01830 Eigenvalues --- 0.01906 0.01981 0.02047 0.02082 0.02114 Eigenvalues --- 0.02125 0.02170 0.02181 0.02199 0.02211 Eigenvalues --- 0.02225 0.02234 0.02275 0.02307 0.02404 Eigenvalues --- 0.02471 0.02553 0.02591 0.02641 0.02881 Eigenvalues --- 0.02965 0.03853 0.04423 0.05268 0.05710 Eigenvalues --- 0.05865 0.05931 0.06582 0.06717 0.07584 Eigenvalues --- 0.08188 0.08484 0.09287 0.10452 0.12302 Eigenvalues --- 0.13189 0.14480 0.15787 0.15796 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16062 0.16064 Eigenvalues --- 0.16410 0.17871 0.19465 0.20740 0.21135 Eigenvalues --- 0.22043 0.22594 0.22690 0.23017 0.23955 Eigenvalues --- 0.24072 0.24205 0.24456 0.24538 0.24989 Eigenvalues --- 0.25110 0.25852 0.26389 0.27092 0.28372 Eigenvalues --- 0.29488 0.30608 0.30808 0.32012 0.32843 Eigenvalues --- 0.33243 0.34379 0.34777 0.34979 0.35153 Eigenvalues --- 0.35320 0.35373 0.35417 0.35453 0.35477 Eigenvalues --- 0.35505 0.35652 0.35725 0.35785 0.35892 Eigenvalues --- 0.36005 0.36246 0.37471 0.41116 0.42568 Eigenvalues --- 0.42736 0.43662 0.45490 0.46124 0.46882 Eigenvalues --- 0.46912 0.48151 0.48990 0.49134 0.49838 Eigenvalues --- 0.51392 0.51719 0.52389 0.53242 0.54544 Eigenvalues --- 0.54771 0.56679 0.57596 0.59591 0.61464 Eigenvalues --- 0.64892 0.69752 1.32806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.74240972D-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: -0.01225 1.01225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 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-0.00001 0.00472 D91 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 -0.00000 -0.00000 -0.00000 -0.00001 -3.13699 D93 3.14022 0.00000 -0.00000 0.00001 0.00001 3.14023 D94 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 -0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14070 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.168547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674421 5.298332 7.287582 2 9 0 -1.138056 7.910586 3.752475 3 9 0 3.818692 9.714058 3.890297 4 8 0 3.131788 5.688421 4.876425 5 1 0 3.392933 5.428575 3.966930 6 7 0 5.362004 7.361400 0.982703 7 7 0 4.546649 5.968694 2.548573 8 7 0 5.013006 7.103282 3.124367 9 7 0 2.002964 7.549960 8.467923 10 7 0 -0.396938 9.351700 15.462538 11 6 0 4.776050 6.175413 1.265685 12 6 0 5.488615 7.918869 2.171545 13 6 0 4.923094 7.276431 4.564230 14 6 0 3.513663 7.003139 5.051567 15 6 0 2.371909 8.053206 4.904681 16 6 0 1.031610 7.535117 4.535058 17 6 0 0.075977 8.370239 4.094182 18 6 0 0.272281 9.802965 4.216029 19 6 0 1.549432 10.217249 4.189909 20 6 0 2.586974 9.407346 4.364589 21 6 0 3.010211 7.632042 6.282842 22 6 0 2.259041 6.940581 7.350210 23 6 0 1.041822 5.497514 8.870143 24 6 0 1.310588 6.747816 9.347473 25 6 0 0.937083 7.290388 10.666671 26 6 0 0.276713 6.508465 11.620255 27 6 0 -0.068637 7.033705 12.852561 28 6 0 0.244925 8.362048 13.155128 29 6 0 0.905563 9.152204 12.211243 30 6 0 1.246214 8.617253 10.980715 31 6 0 -0.110366 8.910289 14.432079 32 1 0 4.511034 5.444710 0.515183 33 1 0 5.902960 8.892660 2.386243 34 1 0 0.828070 6.477932 4.636203 35 1 0 -0.575454 10.420224 4.506581 36 1 0 3.610381 8.438045 6.691617 37 1 0 0.516747 4.688292 9.354600 38 1 0 0.028899 5.475502 11.404431 39 1 0 -0.579936 6.420424 13.585460 40 1 0 1.148378 10.182074 12.446464 41 1 0 1.757903 9.222410 10.243108 42 1 0 5.251696 8.282829 4.804685 43 1 0 5.584096 6.553605 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844252 4.942959 4.201194 0.000000 5 H 3.741253 5.170709 4.307262 0.981273 0.000000 6 N 7.589862 7.086891 4.046098 4.788923 4.064316 7 N 5.581871 6.126679 4.044489 2.738481 1.906444 8 N 5.633503 6.235529 2.971394 2.934369 2.477740 9 N 2.563391 5.677280 5.379112 4.199814 5.166356 10 N 9.356827 11.821660 12.321509 11.744672 12.724112 11 C 6.830272 6.646172 4.508562 3.997274 3.125301 12 C 6.898487 6.812648 2.994237 4.224441 3.717103 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359901 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424992 2.484033 2.968258 16 C 3.604553 2.336849 3.596015 2.817368 3.214986 17 C 4.710567 1.342356 3.981875 4.140294 4.435288 18 C 5.629578 2.405208 3.562448 5.053946 5.379201 19 C 5.814374 3.568562 2.343610 4.846178 5.136109 20 C 5.124513 4.060889 1.355048 3.793310 4.079010 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700605 2.906752 3.875366 23 C 1.715912 6.063440 7.091482 4.511562 5.438195 24 C 2.544903 6.217065 6.698504 4.942607 5.918345 25 C 3.991265 7.245478 7.752231 6.396091 7.374556 26 C 4.710633 8.116001 9.087007 7.369069 8.333689 27 C 6.084305 9.204572 10.130044 8.698923 9.670230 28 C 6.771847 9.514533 10.021818 9.166198 10.145846 29 C 6.299675 8.790264 8.834033 8.411505 9.381957 30 C 4.983756 7.644055 7.621984 7.028215 7.998078 31 C 8.202167 10.775412 11.278861 10.592570 11.572156 32 H 7.343922 6.962243 5.486170 4.580627 3.628356 33 H 7.404245 7.239265 2.698341 4.914015 4.560558 34 H 3.022842 2.588267 4.469083 2.447069 2.850894 35 H 6.247373 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609315 3.085287 3.329325 4.065478 37 H 2.446410 6.671234 8.125255 5.281359 6.152028 38 H 4.437069 8.114423 9.422850 7.231053 8.163048 39 H 6.782660 9.960907 11.144153 9.495263 10.453878 40 H 7.123322 9.272157 8.975390 9.023987 9.976787 41 H 4.913297 7.227433 6.696774 6.570992 7.513782 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235669 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882705 12.303764 14 C 4.483344 2.898641 2.443801 3.775276 11.366479 15 C 4.980078 3.824386 3.323743 3.617467 10.991857 16 C 5.603723 4.330739 4.245945 4.051072 11.169178 17 C 6.216200 5.305020 5.188447 4.849304 11.420439 18 C 6.505453 5.979320 5.563676 5.113697 11.275436 19 C 5.742626 5.452294 4.777920 5.061771 11.472126 20 C 4.829476 4.354603 3.568262 4.541839 11.492228 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406795 5.046638 1.298538 8.870038 23 C 9.184212 7.243485 7.166780 2.301763 7.770744 24 C 9.314496 7.569952 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827103 27 C 13.057288 11.340515 10.975687 4.876792 3.506118 28 C 13.242119 11.693245 11.177444 5.071496 2.591436 29 C 12.212573 10.805528 10.180397 4.217097 3.508166 30 C 10.884720 9.434445 8.843248 2.833003 4.829710 31 C 14.602452 13.098034 12.545062 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889409 4.294805 4.493373 4.148698 11.268039 35 H 7.551658 7.062992 6.644058 5.529817 11.009386 36 H 6.067869 4.913156 4.058845 2.554947 9.686198 37 H 10.035471 8.012587 8.053840 3.344276 7.738805 38 H 11.857952 9.953870 9.800534 4.101632 5.628009 39 H 13.965012 12.177800 11.881993 5.842637 3.485584 40 H 12.535097 11.281359 10.550631 4.846352 3.489157 41 H 10.109797 8.807363 8.109431 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950825 12.109474 43 H 4.152504 2.770316 2.082224 5.049818 12.329915 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748505 4.147522 2.688463 1.558145 0.000000 16 C 5.153487 5.059482 3.900182 2.590438 1.483726 17 C 5.908329 5.761677 4.991183 3.821418 2.455346 18 C 6.492118 5.910996 5.304214 4.363909 2.818570 19 C 5.941262 4.987335 4.491116 3.864086 2.422901 20 C 4.984040 3.929953 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498929 8.396913 6.063803 4.791495 4.901589 24 C 8.812059 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658085 7.288914 6.184712 5.986747 26 C 11.294781 10.882614 8.483285 7.339632 7.202430 27 C 12.588223 12.072724 9.678468 8.584248 8.376422 28 C 12.910125 12.179154 9.842122 8.843018 8.525802 29 C 11.985291 11.104999 8.839450 7.917172 7.532848 30 C 10.620929 9.802407 7.515885 6.549922 6.205120 31 C 14.307709 13.514888 11.197306 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199852 5.465484 4.172769 2.767811 2.221938 35 H 7.560452 6.962910 6.334098 5.356711 3.801080 36 H 5.993248 4.922231 2.756508 2.181300 2.207952 37 H 9.261952 9.314096 7.004428 5.732025 5.879290 38 H 11.216929 11.001124 8.601445 7.405142 7.374348 39 H 13.435902 13.013459 10.601825 9.482849 9.313178 40 H 12.418662 11.381289 9.209824 8.389559 7.931431 41 H 9.949248 8.987078 6.786378 5.912694 5.499349 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059665 3.632841 2.647740 22 C 3.128122 4.172698 4.686529 4.607343 3.886697 23 C 4.790083 5.656431 6.386696 6.666195 6.162329 24 C 4.884364 5.635032 6.061661 6.220489 5.790631 25 C 6.137223 6.716040 6.954552 7.133718 6.849810 26 C 7.198882 7.755531 8.104092 8.401484 8.147730 27 C 8.404928 8.860950 9.076052 9.369879 9.205005 28 C 8.695303 9.062524 9.054528 9.247630 9.157042 29 C 7.845679 8.196728 8.046613 8.117307 8.028837 30 C 6.539386 6.989621 6.936529 6.983335 6.796691 31 C 10.057149 10.353670 10.262113 10.457778 10.434418 32 H 5.712757 6.406067 7.117420 6.712066 5.849993 33 H 5.494577 6.094564 5.990101 4.894992 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621164 6.436071 7.254279 7.636088 7.173251 38 H 7.241252 7.862663 8.394004 8.766158 8.459464 39 H 9.260097 9.711661 9.997705 10.355021 10.196837 40 H 8.343283 8.613559 8.285611 8.266365 8.245391 41 H 5.996357 6.431513 6.234566 6.137946 5.939575 42 H 4.294287 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348448 7.350286 9.046744 9.484213 10.919357 33 H 5.014044 6.459855 8.786275 8.610979 9.787374 34 H 2.967344 3.102830 4.351224 4.743598 6.085927 35 H 4.877095 5.313050 6.774166 6.362230 7.073213 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931402 3.482236 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447612 3.718433 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481432 6.206893 7.345999 43 H 3.050944 4.061716 6.028470 6.063862 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255535 13.655722 12.788383 11.412775 33 H 11.072760 12.192600 12.176362 11.025967 9.778858 34 H 7.005848 8.283810 8.744257 8.033614 6.708529 35 H 8.162867 9.021128 8.927847 7.947521 6.963015 36 H 6.255246 7.311948 7.287595 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728030 9.736730 8.631441 7.368790 43 H 8.446358 9.647106 9.872853 8.940211 7.632259 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136874 5.622684 6.053737 0.000000 35 H 10.050458 8.158392 6.985638 4.186687 0.000000 36 H 8.601264 6.922396 4.898860 3.975930 5.120999 37 H 6.633199 9.729430 9.759406 5.055987 7.586253 38 H 4.580809 11.775662 11.292001 6.888574 8.508575 39 H 2.671459 14.060659 13.174306 9.059524 9.920910 40 H 2.672927 13.270477 11.201638 8.650055 8.128349 41 H 4.597317 10.792742 8.889351 6.311429 6.307698 42 H 11.037759 5.196473 2.577771 4.780638 6.213936 43 H 11.225313 4.789994 3.559142 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315926 4.701400 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486131 8.872166 10.704134 8.879253 43 H 3.184677 6.905690 8.509031 10.529491 9.356909 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980868 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428351782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000033 -0.000025 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2475 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3120 2937. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000737 0.000000088 -0.000000149 2 9 0.000000189 0.000001122 -0.000000170 3 9 0.000000734 -0.000000196 0.000000294 4 8 -0.000000334 -0.000000120 -0.000000071 5 1 -0.000000452 -0.000000109 -0.000000106 6 7 0.000000341 -0.000000360 0.000000091 7 7 -0.000000151 -0.000000354 0.000000040 8 7 -0.000000062 -0.000000640 -0.000000156 9 7 -0.000000125 -0.000000088 0.000000008 10 7 -0.000000064 0.000000084 -0.000000002 11 6 -0.000000064 -0.000000257 0.000000326 12 6 0.000000384 -0.000000580 0.000000307 13 6 0.000000073 -0.000000656 0.000000240 14 6 -0.000000046 -0.000000173 -0.000000041 15 6 0.000000211 0.000000096 0.000000099 16 6 0.000000121 0.000000542 -0.000000101 17 6 0.000000579 0.000000914 -0.000000115 18 6 0.000000775 0.000000637 0.000000127 19 6 0.000000820 0.000000484 0.000000125 20 6 0.000000695 -0.000000039 0.000000146 21 6 0.000000085 -0.000000175 -0.000000048 22 6 -0.000000120 -0.000000040 -0.000000048 23 6 -0.000000715 0.000000169 -0.000000189 24 6 -0.000000356 0.000000030 -0.000000086 25 6 -0.000000265 0.000000079 -0.000000115 26 6 -0.000000565 0.000000143 -0.000000290 27 6 -0.000000560 0.000000066 -0.000000159 28 6 -0.000000173 0.000000010 -0.000000112 29 6 0.000000184 0.000000052 -0.000000038 30 6 0.000000074 -0.000000151 -0.000000042 31 6 -0.000000064 0.000000140 0.000000162 32 1 -0.000000235 -0.000000151 -0.000000025 33 1 0.000000632 -0.000000692 0.000000308 34 1 -0.000000185 0.000000552 -0.000000146 35 1 0.000000957 0.000000964 0.000000049 36 1 0.000000226 -0.000000402 0.000000140 37 1 -0.000000980 0.000000279 -0.000000339 38 1 -0.000000846 0.000000250 -0.000000273 39 1 -0.000000710 0.000000245 -0.000000216 40 1 0.000000364 -0.000000099 0.000000140 41 1 0.000000226 -0.000000126 0.000000094 42 1 0.000000299 -0.000000732 0.000000214 43 1 -0.000000160 -0.000000804 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001122 RMS 0.000000380 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 0.000000045 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 186 DE= -2.73D-11 DEPred=-7.17D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00055 0.00274 0.00364 0.00583 0.00871 Eigenvalues --- 0.01283 0.01540 0.01624 0.01676 0.01830 Eigenvalues --- 0.01906 0.01969 0.02041 0.02082 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02199 0.02212 Eigenvalues --- 0.02225 0.02234 0.02274 0.02304 0.02405 Eigenvalues --- 0.02478 0.02554 0.02591 0.02636 0.02854 Eigenvalues --- 0.02945 0.03857 0.04409 0.05274 0.05715 Eigenvalues --- 0.05871 0.05933 0.06594 0.06710 0.07579 Eigenvalues --- 0.08189 0.08477 0.09289 0.10450 0.12296 Eigenvalues --- 0.13188 0.14454 0.15750 0.15799 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16392 0.17874 0.19460 0.20616 0.21129 Eigenvalues --- 0.22033 0.22594 0.22722 0.23006 0.23955 Eigenvalues --- 0.24045 0.24205 0.24447 0.24523 0.24988 Eigenvalues --- 0.25108 0.25850 0.26332 0.27092 0.28371 Eigenvalues --- 0.29510 0.30506 0.30818 0.31980 0.32811 Eigenvalues --- 0.33218 0.34379 0.34768 0.34961 0.35149 Eigenvalues --- 0.35299 0.35373 0.35388 0.35452 0.35471 Eigenvalues --- 0.35485 0.35648 0.35705 0.35786 0.35890 Eigenvalues --- 0.36001 0.36243 0.37456 0.41094 0.42566 Eigenvalues --- 0.42736 0.43302 0.45609 0.46120 0.46892 Eigenvalues --- 0.46938 0.48191 0.49037 0.49157 0.49798 Eigenvalues --- 0.51384 0.51731 0.52386 0.53236 0.54313 Eigenvalues --- 0.54714 0.56702 0.57527 0.59560 0.61160 Eigenvalues --- 0.64882 0.69686 1.32666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.49107974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77747 0.22253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 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-0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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=-6.210703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674426 5.298328 7.287584 2 9 0 -1.138054 7.910595 3.752484 3 9 0 3.818698 9.714057 3.890304 4 8 0 3.131787 5.688419 4.876422 5 1 0 3.392928 5.428574 3.966926 6 7 0 5.361997 7.361403 0.982700 7 7 0 4.546643 5.968694 2.548567 8 7 0 5.013004 7.103280 3.124363 9 7 0 2.002969 7.549956 8.467925 10 7 0 -0.396956 9.351709 15.462528 11 6 0 4.776041 6.175417 1.265679 12 6 0 5.488611 7.918869 2.171542 13 6 0 4.923096 7.276425 4.564227 14 6 0 3.513665 7.003136 5.051567 15 6 0 2.371914 8.053205 4.904685 16 6 0 1.031612 7.535120 4.535063 17 6 0 0.075981 8.370245 4.094190 18 6 0 0.272288 9.802970 4.216039 19 6 0 1.549440 10.217252 4.189918 20 6 0 2.586980 9.407346 4.364595 21 6 0 3.010217 7.632038 6.282843 22 6 0 2.259047 6.940576 7.350212 23 6 0 1.041826 5.497510 8.870144 24 6 0 1.310592 6.747813 9.347475 25 6 0 0.937086 7.290386 10.666671 26 6 0 0.276725 6.508461 11.620259 27 6 0 -0.068630 7.033704 12.852563 28 6 0 0.244918 8.362051 13.155123 29 6 0 0.905548 9.152209 12.211234 30 6 0 1.246204 8.617256 10.980708 31 6 0 -0.110379 8.910296 14.432072 32 1 0 4.511022 5.444717 0.515176 33 1 0 5.902958 8.892659 2.386242 34 1 0 0.828070 6.477935 4.636207 35 1 0 -0.575446 10.420230 4.506594 36 1 0 3.610390 8.438039 6.691618 37 1 0 0.516748 4.688290 9.354601 38 1 0 0.028922 5.475494 11.404441 39 1 0 -0.579922 6.420420 13.585465 40 1 0 1.148351 10.182083 12.446450 41 1 0 1.757886 9.222414 10.243098 42 1 0 5.251700 8.282822 4.804683 43 1 0 5.584098 6.553596 5.049813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589864 7.086887 4.046098 4.788923 4.064317 7 N 5.581873 6.126677 4.044490 2.738482 1.906445 8 N 5.633504 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677277 5.379109 4.199815 5.166356 10 N 9.356828 11.821640 12.321502 11.744674 12.724114 11 C 6.830274 6.646169 4.508562 3.997275 3.125302 12 C 6.898488 6.812645 2.994236 4.224441 3.717104 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968258 16 C 3.604555 2.336849 3.596016 2.817369 3.214985 17 C 4.710570 1.342356 3.981876 4.140294 4.435286 18 C 5.629580 2.405208 3.562448 5.053947 5.379200 19 C 5.814376 3.568562 2.343610 4.846178 5.136109 20 C 5.124515 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063440 7.091481 4.511563 5.438197 24 C 2.544903 6.217062 6.698501 4.942608 5.918346 25 C 3.991264 7.245470 7.752227 6.396092 7.374557 26 C 4.710633 8.116001 9.087004 7.369070 8.333690 27 C 6.084305 9.204567 10.130040 8.698925 9.670231 28 C 6.771846 9.514518 10.021811 9.166199 10.145847 29 C 6.299674 8.790242 8.834025 8.411507 9.381957 30 C 4.983756 7.644035 7.621977 7.028216 7.998078 31 C 8.202167 10.775394 11.278854 10.592572 11.572157 32 H 7.343924 6.962239 5.486171 4.580628 3.628357 33 H 7.404245 7.239262 2.698339 4.914014 4.560559 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247376 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671232 8.125254 5.281361 6.152030 38 H 4.437069 8.114432 9.422849 7.231054 8.163049 39 H 6.782660 9.960906 11.144149 9.495264 10.453879 40 H 7.123322 9.272128 8.975380 9.023988 9.976788 41 H 4.913297 7.227407 6.696765 6.570993 7.513782 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709624 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483343 2.898641 2.443800 3.775277 11.366480 15 C 4.980076 3.824386 3.323742 3.617465 10.991851 16 C 5.603721 4.330738 4.245944 4.051069 11.169168 17 C 6.216196 5.305018 5.188445 4.849301 11.420423 18 C 6.505449 5.979318 5.563674 5.113694 11.275417 19 C 5.742622 5.452293 4.777918 5.061768 11.472112 20 C 4.829474 4.354603 3.568261 4.541837 11.492219 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040874 9.745071 3.741904 4.827104 27 C 13.057287 11.340517 10.975688 4.876792 3.506118 28 C 13.242118 11.693247 11.177446 5.071496 2.591436 29 C 12.212571 10.805529 10.180399 4.217097 3.508166 30 C 10.884718 9.434446 8.843250 2.833003 4.829711 31 C 14.602451 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889408 4.294805 4.493373 4.148695 11.268029 35 H 7.551654 7.062991 6.644057 5.529814 11.009363 36 H 6.067868 4.913156 4.058844 2.554947 9.686200 37 H 10.035472 8.012590 8.053841 3.344276 7.738805 38 H 11.857952 9.953871 9.800533 4.101632 5.628009 39 H 13.965012 12.177802 11.881994 5.842637 3.485584 40 H 12.535095 11.281362 10.550634 4.846352 3.489158 41 H 10.109795 8.807365 8.109434 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152505 2.770316 2.082225 5.049822 12.329926 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748503 4.147520 2.688463 1.558145 0.000000 16 C 5.153485 5.059479 3.900182 2.590438 1.483725 17 C 5.908326 5.761674 4.991183 3.821418 2.455346 18 C 6.492115 5.910993 5.304214 4.363909 2.818570 19 C 5.941259 4.987332 4.491116 3.864086 2.422902 20 C 4.984038 3.929950 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576114 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791496 4.901589 24 C 8.812059 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288916 6.184712 5.986744 26 C 11.294782 10.882613 8.483286 7.339633 7.202429 27 C 12.588224 12.072724 9.678469 8.584248 8.376419 28 C 12.910125 12.179153 9.842126 8.843019 8.525797 29 C 11.985290 11.104999 8.839456 7.917173 7.532841 30 C 10.620928 9.802406 7.515890 6.549922 6.205113 31 C 14.307710 13.514888 11.197311 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199851 5.465483 4.172769 2.767811 2.221938 35 H 7.560449 6.962906 6.334098 5.356711 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732027 5.879290 38 H 11.216930 11.001123 8.601443 7.405142 7.374350 39 H 13.435904 13.013458 10.601826 9.482850 9.313177 40 H 12.418661 11.381288 9.209831 8.389560 7.931421 41 H 9.949247 8.987078 6.786384 5.912695 5.499340 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128122 4.172699 4.686529 4.607343 3.886696 23 C 4.790083 5.656430 6.386695 6.666195 6.162329 24 C 4.884362 5.635030 6.061658 6.220486 5.790628 25 C 6.137218 6.716033 6.954544 7.133712 6.849805 26 C 7.198882 7.755531 8.104091 8.401482 8.147729 27 C 8.404925 8.860946 9.076046 9.369875 9.205001 28 C 8.695295 9.062512 9.054514 9.247619 9.157035 29 C 7.845666 8.196710 8.046592 8.117291 8.028826 30 C 6.539374 6.989605 6.936511 6.983321 6.796681 31 C 10.057139 10.353656 10.262097 10.457765 10.434409 32 H 5.712755 6.406063 7.117417 6.712063 5.849992 33 H 5.494575 6.094560 5.990098 4.894989 3.895445 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621164 6.436070 7.254277 7.636087 7.173250 38 H 7.241257 7.862670 8.394010 8.766162 8.459466 39 H 9.260097 9.711660 9.997703 10.355019 10.196835 40 H 8.343267 8.613535 8.285583 8.266343 8.245378 41 H 5.996341 6.431491 6.234540 6.137927 5.939562 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919357 33 H 5.014042 6.459854 8.786275 8.610978 9.787373 34 H 2.967343 3.102829 4.351224 4.743596 6.085922 35 H 4.877095 5.313050 6.774165 6.362226 7.073204 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028473 6.063865 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072758 12.192598 12.176360 11.025966 9.778857 34 H 7.005847 8.283806 8.744249 8.033602 6.708518 35 H 8.162865 9.021121 8.927830 7.947496 6.962993 36 H 6.255245 7.311948 7.287597 6.188082 4.900794 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728031 9.736734 8.631446 7.368794 43 H 8.446361 9.647111 9.872862 8.940222 7.632269 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136865 5.622684 6.053736 0.000000 35 H 10.050438 8.158389 6.985634 4.186687 0.000000 36 H 8.601266 6.922395 4.898858 3.975930 5.120999 37 H 6.633199 9.729432 9.759406 5.055986 7.586251 38 H 4.580810 11.775664 11.291998 6.888578 8.508582 39 H 2.671459 14.060661 13.174304 9.059524 9.920907 40 H 2.672927 13.270475 11.201637 8.650039 8.128315 41 H 4.597318 10.792740 8.889350 6.311414 6.307668 42 H 11.037763 5.196472 2.577770 4.780638 6.213936 43 H 11.225323 4.789994 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497801 6.335631 4.948827 4.293530 0.000000 41 H 4.081670 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872164 10.704134 8.879260 43 H 3.184677 6.905693 8.509029 10.529494 9.356923 41 42 43 41 H 0.000000 42 H 6.531916 0.000000 43 H 6.980881 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429951754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000001 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2512 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 1186 248. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000656 0.000000113 -0.000000225 2 9 0.000000275 0.000001160 -0.000000189 3 9 0.000000741 -0.000000253 0.000000249 4 8 -0.000000417 -0.000000100 -0.000000103 5 1 -0.000000426 -0.000000105 -0.000000065 6 7 0.000000324 -0.000000461 0.000000186 7 7 -0.000000209 -0.000000323 0.000000035 8 7 0.000000065 -0.000000498 0.000000149 9 7 -0.000000079 -0.000000054 -0.000000016 10 7 0.000000003 0.000000073 0.000000054 11 6 -0.000000043 -0.000000294 -0.000000002 12 6 0.000000365 -0.000000579 0.000000217 13 6 0.000000048 -0.000000574 0.000000151 14 6 -0.000000059 -0.000000304 0.000000065 15 6 0.000000262 0.000000121 0.000000072 16 6 0.000000141 0.000000474 -0.000000063 17 6 0.000000351 0.000000800 -0.000000035 18 6 0.000000775 0.000000755 0.000000003 19 6 0.000000900 0.000000372 0.000000150 20 6 0.000000733 0.000000104 0.000000209 21 6 0.000000031 -0.000000188 0.000000045 22 6 -0.000000230 -0.000000080 -0.000000052 23 6 -0.000000683 0.000000147 -0.000000245 24 6 -0.000000404 0.000000055 -0.000000148 25 6 -0.000000324 0.000000072 -0.000000089 26 6 -0.000000626 0.000000182 -0.000000141 27 6 -0.000000499 0.000000308 -0.000000149 28 6 -0.000000155 0.000000067 -0.000000022 29 6 0.000000089 -0.000000137 0.000000162 30 6 0.000000048 -0.000000014 0.000000072 31 6 -0.000000032 -0.000000031 -0.000000288 32 1 -0.000000208 -0.000000176 -0.000000025 33 1 0.000000623 -0.000000716 0.000000317 34 1 -0.000000176 0.000000544 -0.000000165 35 1 0.000000928 0.000000955 0.000000060 36 1 0.000000249 -0.000000388 0.000000153 37 1 -0.000000953 0.000000276 -0.000000324 38 1 -0.000000894 0.000000261 -0.000000308 39 1 -0.000000733 0.000000278 -0.000000289 40 1 0.000000430 -0.000000177 0.000000138 41 1 0.000000290 -0.000000148 0.000000103 42 1 0.000000322 -0.000000704 0.000000237 43 1 -0.000000184 -0.000000814 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000379 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 0.000000046 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 90 91 187 DE= 6.50D-11 DEPred=-6.21D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00066 0.00262 0.00365 0.00575 0.00870 Eigenvalues --- 0.01282 0.01540 0.01627 0.01673 0.01830 Eigenvalues --- 0.01906 0.01976 0.02043 0.02081 0.02112 Eigenvalues --- 0.02126 0.02170 0.02181 0.02200 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02473 0.02554 0.02591 0.02640 0.02866 Eigenvalues --- 0.02950 0.03853 0.04417 0.05272 0.05713 Eigenvalues --- 0.05869 0.05930 0.06587 0.06712 0.07583 Eigenvalues --- 0.08189 0.08481 0.09288 0.10450 0.12300 Eigenvalues --- 0.13188 0.14468 0.15779 0.15797 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16408 0.17877 0.19463 0.20731 0.21130 Eigenvalues --- 0.22040 0.22594 0.22704 0.23015 0.23956 Eigenvalues --- 0.24069 0.24205 0.24461 0.24532 0.24989 Eigenvalues --- 0.25109 0.25852 0.26387 0.27092 0.28372 Eigenvalues --- 0.29501 0.30603 0.30815 0.32007 0.32824 Eigenvalues --- 0.33236 0.34379 0.34784 0.34970 0.35156 Eigenvalues --- 0.35316 0.35373 0.35408 0.35454 0.35475 Eigenvalues --- 0.35499 0.35651 0.35717 0.35783 0.35893 Eigenvalues --- 0.36005 0.36245 0.37529 0.41115 0.42565 Eigenvalues --- 0.42736 0.43604 0.45553 0.46125 0.46912 Eigenvalues --- 0.46975 0.48179 0.49027 0.49154 0.49879 Eigenvalues --- 0.51389 0.51730 0.52387 0.53288 0.54503 Eigenvalues --- 0.54756 0.56743 0.57561 0.59572 0.61386 Eigenvalues --- 0.64891 0.69806 1.32752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.62580973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37415 0.62585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 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-0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.833877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298333 7.287581 2 9 0 -1.138055 7.910587 3.752471 3 9 0 3.818692 9.714059 3.890300 4 8 0 3.131787 5.688421 4.876424 5 1 0 3.392932 5.428574 3.966930 6 7 0 5.362006 7.361401 0.982705 7 7 0 4.546650 5.968694 2.548573 8 7 0 5.013006 7.103282 3.124368 9 7 0 2.002964 7.549959 8.467924 10 7 0 -0.396936 9.351701 15.462538 11 6 0 4.776052 6.175414 1.265685 12 6 0 5.488615 7.918870 2.171546 13 6 0 4.923094 7.276431 4.564230 14 6 0 3.513662 7.003139 5.051567 15 6 0 2.371909 8.053206 4.904681 16 6 0 1.031610 7.535117 4.535056 17 6 0 0.075977 8.370240 4.094179 18 6 0 0.272281 9.802965 4.216027 19 6 0 1.549433 10.217250 4.189909 20 6 0 2.586974 9.407347 4.364589 21 6 0 3.010210 7.632042 6.282842 22 6 0 2.259039 6.940580 7.350210 23 6 0 1.041818 5.497514 8.870142 24 6 0 1.310587 6.747816 9.347473 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276717 6.508464 11.620257 27 6 0 -0.068633 7.033705 12.852563 28 6 0 0.244927 8.362048 13.155128 29 6 0 0.905562 9.152205 12.211242 30 6 0 1.246213 8.617254 10.980714 31 6 0 -0.110364 8.910290 14.432080 32 1 0 4.511037 5.444711 0.515183 33 1 0 5.902959 8.892661 2.386245 34 1 0 0.828070 6.477932 4.636201 35 1 0 -0.575455 10.420224 4.506579 36 1 0 3.610380 8.438045 6.691617 37 1 0 0.516740 4.688294 9.354599 38 1 0 0.028905 5.475500 11.404435 39 1 0 -0.579930 6.420422 13.585463 40 1 0 1.148375 10.182076 12.446462 41 1 0 1.757899 9.222411 10.243106 42 1 0 5.251695 8.282828 4.804686 43 1 0 5.584095 6.553604 5.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741255 5.170708 4.307263 0.981273 0.000000 6 N 7.589864 7.086889 4.046100 4.788923 4.064316 7 N 5.581873 6.126679 4.044491 2.738481 1.906444 8 N 5.633504 6.235528 2.971396 2.934369 2.477740 9 N 2.563391 5.677284 5.379111 4.199814 5.166356 10 N 9.356828 11.821664 12.321506 11.744672 12.724113 11 C 6.830274 6.646171 4.508564 3.997275 3.125302 12 C 6.898488 6.812646 2.994238 4.224441 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696995 2.424991 2.484034 2.968258 16 C 3.604552 2.336849 3.596016 2.817369 3.214986 17 C 4.710566 1.342356 3.981875 4.140294 4.435287 18 C 5.629577 2.405208 3.562448 5.053946 5.379201 19 C 5.814373 3.568562 2.343610 4.846178 5.136110 20 C 5.124513 4.060889 1.355048 3.793311 4.079011 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063441 7.091481 4.511563 5.438197 24 C 2.544903 6.217068 6.698502 4.942608 5.918345 25 C 3.991265 7.245482 7.752229 6.396091 7.374556 26 C 4.710633 8.116008 9.087005 7.369069 8.333690 27 C 6.084305 9.204579 10.130042 8.698924 9.670231 28 C 6.771846 9.514538 10.021815 9.166198 10.145847 29 C 6.299675 8.790267 8.834029 8.411506 9.381957 30 C 4.983756 7.644057 7.621981 7.028215 7.998078 31 C 8.202167 10.775417 11.278858 10.592570 11.572156 32 H 7.343924 6.962243 5.486173 4.580628 3.628357 33 H 7.404246 7.239263 2.698341 4.914014 4.560558 34 H 3.022841 2.588267 4.469084 2.447070 2.850893 35 H 6.247371 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281361 6.152030 38 H 4.437069 8.114431 9.422849 7.231054 8.163049 39 H 6.782660 9.960915 11.144151 9.495264 10.453879 40 H 7.123322 9.272158 8.975385 9.023987 9.976787 41 H 4.913297 7.227432 6.696770 6.570992 7.513782 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235669 13.658452 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882704 12.303763 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980078 3.824387 3.323743 3.617468 10.991858 16 C 5.603723 4.330740 4.245944 4.051074 11.169181 17 C 6.216199 5.305020 5.188446 4.849307 11.420442 18 C 6.505452 5.979320 5.563675 5.113700 11.275438 19 C 5.742626 5.452295 4.777920 5.061773 11.472127 20 C 4.829477 4.354604 3.568262 4.541840 11.492227 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827104 27 C 13.057288 11.340516 10.975686 4.876792 3.506118 28 C 13.242118 11.693245 11.177443 5.071496 2.591436 29 C 12.212572 10.805528 10.180396 4.217097 3.508166 30 C 10.884719 9.434445 8.843247 2.833003 4.829710 31 C 14.602451 13.098034 12.545061 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210374 33 H 2.146465 3.227306 2.130426 7.348444 14.522012 34 H 5.889408 4.294806 4.493373 4.148701 11.268042 35 H 7.551657 7.062992 6.644058 5.529820 11.009389 36 H 6.067869 4.913156 4.058844 2.554946 9.686197 37 H 10.035473 8.012589 8.053841 3.344276 7.738805 38 H 11.857953 9.953871 9.800533 4.101632 5.628009 39 H 13.965012 12.177801 11.881993 5.842637 3.485584 40 H 12.535096 11.281359 10.550630 4.846352 3.489158 41 H 10.109796 8.807363 8.109431 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109473 43 H 4.152504 2.770316 2.082224 5.049817 12.329914 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147521 2.688463 1.558145 0.000000 16 C 5.153487 5.059480 3.900182 2.590438 1.483725 17 C 5.908328 5.761675 4.991183 3.821418 2.455346 18 C 6.492118 5.910995 5.304214 4.363909 2.818570 19 C 5.941262 4.987334 4.491116 3.864086 2.422902 20 C 4.984041 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750669 25 C 10.215644 9.658084 7.288913 6.184712 5.986747 26 C 11.294782 10.882613 8.483284 7.339632 7.202431 27 C 12.588224 12.072723 9.678466 8.584248 8.376423 28 C 12.910125 12.179152 9.842121 8.843018 8.525803 29 C 11.985290 11.104998 8.839450 7.917172 7.532848 30 C 10.620929 9.802405 7.515884 6.549921 6.205120 31 C 14.307710 13.514887 11.197305 10.235468 9.882692 32 H 1.080469 3.133793 4.463158 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199852 5.465483 4.172769 2.767811 2.221938 35 H 7.560452 6.962908 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732027 5.879290 38 H 11.216930 11.001124 8.601443 7.405143 7.374349 39 H 13.435903 13.013458 10.601823 9.482849 9.313179 40 H 12.418662 11.381287 9.209824 8.389558 7.931430 41 H 9.949247 8.987076 6.786378 5.912694 5.499348 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128123 4.172700 4.686530 4.607343 3.886697 23 C 4.790084 5.656431 6.386695 6.666195 6.162329 24 C 4.884367 5.635035 6.061663 6.220490 5.790631 25 C 6.137226 6.716043 6.954554 7.133719 6.849809 26 C 7.198886 7.755537 8.104096 8.401486 8.147731 27 C 8.404932 8.860955 9.076055 9.369881 9.205005 28 C 8.695306 9.062528 9.054530 9.247630 9.157041 29 C 7.845680 8.196730 8.046614 8.117307 8.028835 30 C 6.539387 6.989622 6.936529 6.983334 6.796689 31 C 10.057151 10.353674 10.262116 10.457778 10.434417 32 H 5.712757 6.406067 7.117421 6.712067 5.849994 33 H 5.494575 6.094561 5.990100 4.894991 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621164 6.436071 7.254277 7.636087 7.173250 38 H 7.241257 7.862669 8.394009 8.766161 8.459465 39 H 9.260101 9.711667 9.997709 10.355024 10.196838 40 H 8.343283 8.613560 8.285610 8.266363 8.245389 41 H 5.996357 6.431513 6.234564 6.137944 5.939573 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459854 8.786275 8.610978 9.787372 34 H 2.967344 3.102831 4.351225 4.743601 6.085930 35 H 4.877095 5.313051 6.774165 6.362232 7.073216 36 H 1.084869 2.121855 4.471041 3.898653 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345998 43 H 3.050944 4.061716 6.028472 6.063861 7.327113 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788384 11.412775 33 H 11.072758 12.192598 12.176359 11.025965 9.778856 34 H 7.005852 8.283813 8.744259 8.033616 6.708531 35 H 8.162871 9.021132 8.927851 7.947522 6.963016 36 H 6.255245 7.311947 7.287594 6.188079 4.900791 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728028 9.736729 8.631440 7.368789 43 H 8.446357 9.647105 9.872852 8.940210 7.632259 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136877 5.622685 6.053736 0.000000 35 H 10.050461 8.158393 6.985636 4.186687 0.000000 36 H 8.601263 6.922396 4.898859 3.975931 5.120999 37 H 6.633199 9.729432 9.759406 5.055987 7.586251 38 H 4.580810 11.775664 11.291999 6.888579 8.508581 39 H 2.671459 14.060661 13.174304 9.059529 9.920916 40 H 2.672927 13.270477 11.201635 8.650055 8.128348 41 H 4.597318 10.792742 8.889349 6.311429 6.307696 42 H 11.037758 5.196472 2.577770 4.780638 6.213936 43 H 11.225312 4.789993 3.559142 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081665 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872165 10.704132 8.879252 43 H 3.184677 6.905692 8.509029 10.529489 9.356908 41 42 43 41 H 0.000000 42 H 6.531909 0.000000 43 H 6.980868 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427269810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000003 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3133 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2542 1354. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000670 0.000000081 -0.000000195 2 9 0.000000259 0.000001165 -0.000000168 3 9 0.000000701 -0.000000248 0.000000274 4 8 -0.000000391 -0.000000126 -0.000000127 5 1 -0.000000461 -0.000000075 -0.000000038 6 7 0.000000279 -0.000000398 0.000000173 7 7 -0.000000197 -0.000000349 0.000000061 8 7 0.000000078 -0.000000509 0.000000069 9 7 -0.000000126 -0.000000037 0.000000005 10 7 -0.000000046 0.000000076 -0.000000034 11 6 -0.000000075 -0.000000264 0.000000029 12 6 0.000000398 -0.000000616 0.000000244 13 6 0.000000091 -0.000000581 0.000000175 14 6 -0.000000052 -0.000000322 0.000000028 15 6 0.000000291 0.000000136 0.000000063 16 6 0.000000182 0.000000454 -0.000000056 17 6 0.000000282 0.000000777 -0.000000080 18 6 0.000000784 0.000000773 0.000000028 19 6 0.000001007 0.000000384 0.000000178 20 6 0.000000692 0.000000126 0.000000128 21 6 0.000000051 -0.000000178 0.000000015 22 6 -0.000000199 -0.000000088 -0.000000042 23 6 -0.000000684 0.000000176 -0.000000238 24 6 -0.000000379 0.000000020 -0.000000127 25 6 -0.000000297 0.000000054 -0.000000082 26 6 -0.000000552 0.000000156 -0.000000190 27 6 -0.000000499 0.000000159 -0.000000168 28 6 -0.000000171 0.000000046 -0.000000077 29 6 0.000000097 -0.000000021 0.000000040 30 6 0.000000034 -0.000000059 0.000000012 31 6 -0.000000059 0.000000065 0.000000001 32 1 -0.000000233 -0.000000166 -0.000000024 33 1 0.000000626 -0.000000725 0.000000318 34 1 -0.000000187 0.000000538 -0.000000159 35 1 0.000000907 0.000000964 0.000000081 36 1 0.000000248 -0.000000387 0.000000158 37 1 -0.000000947 0.000000289 -0.000000334 38 1 -0.000000836 0.000000254 -0.000000276 39 1 -0.000000711 0.000000257 -0.000000244 40 1 0.000000372 -0.000000128 0.000000130 41 1 0.000000251 -0.000000133 0.000000093 42 1 0.000000316 -0.000000719 0.000000231 43 1 -0.000000174 -0.000000821 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000375 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 0.000000043 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 90 91 188 DE= -4.27D-11 DEPred=-8.83D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00053 0.00278 0.00362 0.00589 0.00869 Eigenvalues --- 0.01283 0.01541 0.01622 0.01677 0.01830 Eigenvalues --- 0.01906 0.01966 0.02039 0.02082 0.02112 Eigenvalues --- 0.02124 0.02170 0.02182 0.02198 0.02211 Eigenvalues --- 0.02225 0.02234 0.02274 0.02302 0.02406 Eigenvalues --- 0.02481 0.02555 0.02591 0.02635 0.02848 Eigenvalues --- 0.02949 0.03860 0.04407 0.05275 0.05717 Eigenvalues --- 0.05870 0.05934 0.06597 0.06711 0.07578 Eigenvalues --- 0.08190 0.08476 0.09289 0.10451 0.12294 Eigenvalues --- 0.13189 0.14446 0.15741 0.15800 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16388 0.17874 0.19459 0.20581 0.21130 Eigenvalues --- 0.22030 0.22594 0.22726 0.23005 0.23955 Eigenvalues --- 0.24037 0.24204 0.24442 0.24521 0.24988 Eigenvalues --- 0.25108 0.25849 0.26315 0.27093 0.28370 Eigenvalues --- 0.29513 0.30482 0.30819 0.31974 0.32808 Eigenvalues --- 0.33213 0.34379 0.34761 0.34958 0.35148 Eigenvalues --- 0.35291 0.35373 0.35385 0.35451 0.35470 Eigenvalues --- 0.35484 0.35647 0.35702 0.35786 0.35890 Eigenvalues --- 0.36000 0.36243 0.37443 0.41093 0.42563 Eigenvalues --- 0.42736 0.43243 0.45630 0.46120 0.46893 Eigenvalues --- 0.46951 0.48200 0.49045 0.49160 0.49788 Eigenvalues --- 0.51382 0.51734 0.52388 0.53225 0.54282 Eigenvalues --- 0.54706 0.56692 0.57517 0.59553 0.61097 Eigenvalues --- 0.64882 0.69670 1.32632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.11536780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56047 0.43953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 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-0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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 0.000009 0.000004 NO Predicted change in Energy=-7.112950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674429 5.298327 7.287585 2 9 0 -1.138055 7.910593 3.752487 3 9 0 3.818697 9.714056 3.890301 4 8 0 3.131788 5.688419 4.876423 5 1 0 3.392927 5.428575 3.966926 6 7 0 5.361998 7.361404 0.982699 7 7 0 4.546641 5.968696 2.548566 8 7 0 5.013003 7.103281 3.124362 9 7 0 2.002970 7.549957 8.467925 10 7 0 -0.396958 9.351709 15.462527 11 6 0 4.776040 6.175419 1.265678 12 6 0 5.488613 7.918869 2.171542 13 6 0 4.923096 7.276426 4.564226 14 6 0 3.513665 7.003136 5.051567 15 6 0 2.371913 8.053205 4.904686 16 6 0 1.031612 7.535119 4.535064 17 6 0 0.075980 8.370243 4.094191 18 6 0 0.272286 9.802968 4.216039 19 6 0 1.549439 10.217251 4.189917 20 6 0 2.586979 9.407346 4.364594 21 6 0 3.010218 7.632038 6.282843 22 6 0 2.259048 6.940576 7.350212 23 6 0 1.041829 5.497510 8.870145 24 6 0 1.310594 6.747813 9.347475 25 6 0 0.937086 7.290386 10.666671 26 6 0 0.276721 6.508462 11.620258 27 6 0 -0.068635 7.033705 12.852561 28 6 0 0.244917 8.362051 13.155123 29 6 0 0.905550 9.152208 12.211235 30 6 0 1.246207 8.617255 10.980709 31 6 0 -0.110380 8.910296 14.432071 32 1 0 4.511019 5.444719 0.515174 33 1 0 5.902962 8.892657 2.386242 34 1 0 0.828071 6.477934 4.636210 35 1 0 -0.575447 10.420228 4.506594 36 1 0 3.610390 8.438039 6.691618 37 1 0 0.516753 4.688288 9.354603 38 1 0 0.028916 5.475496 11.404438 39 1 0 -0.579929 6.420422 13.585462 40 1 0 1.148356 10.182081 12.446453 41 1 0 1.757891 9.222413 10.243101 42 1 0 5.251700 8.282822 4.804683 43 1 0 5.584098 6.553597 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170706 4.307262 0.981273 0.000000 6 N 7.589864 7.086890 4.046097 4.788925 4.064318 7 N 5.581872 6.126675 4.044487 2.738481 1.906445 8 N 5.633503 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677275 5.379110 4.199815 5.166356 10 N 9.356828 11.821637 12.321504 11.744673 12.724113 11 C 6.830274 6.646169 4.508559 3.997275 3.125303 12 C 6.898488 6.812649 2.994236 4.224442 3.717105 13 C 4.677969 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968257 16 C 3.604556 2.336849 3.596016 2.817369 3.214983 17 C 4.710571 1.342356 3.981876 4.140294 4.435285 18 C 5.629582 2.405208 3.562448 5.053947 5.379198 19 C 5.814377 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042308 4.700604 2.906752 3.875365 23 C 1.715912 6.063439 7.091481 4.511563 5.438196 24 C 2.544903 6.217060 6.698502 4.942608 5.918345 25 C 3.991265 7.245468 7.752228 6.396092 7.374556 26 C 4.710633 8.115995 9.087004 7.369070 8.333690 27 C 6.084305 9.204561 10.130041 8.698924 9.670231 28 C 6.771847 9.514515 10.021813 9.166199 10.145847 29 C 6.299675 8.790242 8.834027 8.411507 9.381957 30 C 4.983756 7.644036 7.621979 7.028216 7.998078 31 C 8.202167 10.775391 11.278856 10.592571 11.572157 32 H 7.343924 6.962238 5.486167 4.580628 3.628358 33 H 7.404246 7.239267 2.698342 4.914016 4.560560 34 H 3.022844 2.588267 4.469084 2.447070 2.850892 35 H 6.247378 2.680201 4.492994 6.022490 6.399675 36 H 3.736430 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281360 6.152029 38 H 4.437069 8.114424 9.422849 7.231054 8.163048 39 H 6.782660 9.960900 11.144150 9.495264 10.453879 40 H 7.123322 9.272129 8.975383 9.023988 9.976788 41 H 4.913297 7.227410 6.696768 6.570993 7.513782 42 H 5.279098 6.486496 2.222166 3.351135 3.507649 43 H 4.676413 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617465 10.991851 16 C 5.603723 4.330737 4.245944 4.051067 11.169166 17 C 6.216199 5.305016 5.188445 4.849299 11.420421 18 C 6.505450 5.979315 5.563674 5.113693 11.275417 19 C 5.742623 5.452290 4.777917 5.061768 11.472113 20 C 4.829474 4.354600 3.568261 4.541837 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575228 2.457228 5.387853 26 C 11.821387 10.040874 9.745071 3.741904 4.827104 27 C 13.057288 11.340517 10.975688 4.876792 3.506118 28 C 13.242119 11.693247 11.177446 5.071496 2.591436 29 C 12.212572 10.805529 10.180399 4.217098 3.508166 30 C 10.884719 9.434446 8.843250 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889411 4.294804 4.493373 4.148693 11.268026 35 H 7.551655 7.062987 6.644056 5.529813 11.009363 36 H 6.067868 4.913156 4.058844 2.554948 9.686201 37 H 10.035473 8.012589 8.053841 3.344276 7.738805 38 H 11.857953 9.953871 9.800534 4.101632 5.628009 39 H 13.965013 12.177801 11.881995 5.842637 3.485584 40 H 12.535096 11.281361 10.550634 4.846352 3.489158 41 H 10.109796 8.807364 8.109434 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109480 43 H 4.152504 2.770317 2.082225 5.049822 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558145 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483726 17 C 5.908325 5.761677 4.991183 3.821418 2.455346 18 C 6.492114 5.910995 5.304214 4.363910 2.818570 19 C 5.941257 4.987333 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396914 6.063804 4.791495 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288917 6.184712 5.986743 26 C 11.294782 10.882614 8.483286 7.339633 7.202428 27 C 12.588224 12.072725 9.678470 8.584248 8.376418 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985290 11.105000 8.839456 7.917173 7.532841 30 C 10.620929 9.802407 7.515890 6.549922 6.205114 31 C 14.307710 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465486 4.172770 2.767811 2.221938 35 H 7.560447 6.962909 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216931 11.001124 8.601445 7.405143 7.374348 39 H 13.435904 13.013459 10.601827 9.482850 9.313175 40 H 12.418661 11.381289 9.209831 8.389560 7.931422 41 H 9.949247 8.987078 6.786384 5.912695 5.499341 42 H 4.146319 2.668711 1.085649 2.172398 2.890656 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886697 23 C 4.790082 5.656430 6.386696 6.666196 6.162329 24 C 4.884361 5.635028 6.061658 6.220487 5.790629 25 C 6.137217 6.716032 6.954544 7.133712 6.849806 26 C 7.198878 7.755527 8.104088 8.401481 8.147728 27 C 8.404922 8.860942 9.076044 9.369874 9.205001 28 C 8.695293 9.062510 9.054513 9.247619 9.157035 29 C 7.845666 8.196710 8.046594 8.117293 8.028828 30 C 6.539374 6.989605 6.936513 6.983323 6.796683 31 C 10.057137 10.353654 10.262096 10.457765 10.434410 32 H 5.712754 6.406062 7.117414 6.712060 5.849989 33 H 5.494579 6.094565 5.990102 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621163 6.436071 7.254279 7.636089 7.173251 38 H 7.241253 7.862664 8.394006 8.766159 8.459464 39 H 9.260093 9.711655 9.997699 10.355018 10.196834 40 H 8.343267 8.613537 8.285586 8.266347 8.245380 41 H 5.996343 6.431494 6.234545 6.137931 5.939565 42 H 4.294287 5.224990 5.239457 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919357 33 H 5.014043 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102828 4.351222 4.743593 6.085919 35 H 4.877095 5.313051 6.774166 6.362226 7.073204 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050944 4.061718 6.028472 6.063866 7.327120 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072760 12.192600 12.176362 11.025968 9.778859 34 H 7.005843 8.283803 8.744246 8.033601 6.708517 35 H 8.162862 9.021118 8.927829 7.947498 6.962995 36 H 6.255246 7.311949 7.287597 6.188083 4.900795 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622693 9.728032 9.736734 8.631446 7.368794 43 H 8.446362 9.647113 9.872863 8.940222 7.632269 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136862 5.622685 6.053740 0.000000 35 H 10.050437 8.158386 6.985639 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975929 5.121000 37 H 6.633199 9.729432 9.759406 5.055985 7.586253 38 H 4.580809 11.775664 11.292000 6.888573 8.508577 39 H 2.671459 14.060661 13.174306 9.059519 9.920903 40 H 2.672927 13.270475 11.201639 8.650039 8.128319 41 H 4.597317 10.792740 8.889352 6.311415 6.307673 42 H 11.037764 5.196472 2.577769 4.780638 6.213936 43 H 11.225324 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497801 6.335631 4.948827 4.293529 0.000000 41 H 4.081670 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872166 10.704136 8.879260 43 H 3.184678 6.905692 8.509032 10.529496 9.356922 41 42 43 41 H 0.000000 42 H 6.531916 0.000000 43 H 6.980880 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430406405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000008 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1293. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2482 1730. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 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 -0.000000718 0.000000114 -0.000000201 2 9 0.000000333 0.000001178 -0.000000182 3 9 0.000000721 -0.000000251 0.000000321 4 8 -0.000000418 -0.000000094 -0.000000086 5 1 -0.000000413 -0.000000137 -0.000000083 6 7 0.000000323 -0.000000435 0.000000183 7 7 -0.000000140 -0.000000322 0.000000062 8 7 0.000000074 -0.000000476 0.000000089 9 7 -0.000000072 -0.000000095 0.000000037 10 7 0.000000060 0.000000007 -0.000000089 11 6 -0.000000026 -0.000000355 0.000000030 12 6 0.000000303 -0.000000553 0.000000271 13 6 0.000000040 -0.000000587 0.000000092 14 6 -0.000000042 -0.000000294 0.000000054 15 6 0.000000268 0.000000199 0.000000075 16 6 0.000000136 0.000000476 -0.000000054 17 6 0.000000273 0.000000783 -0.000000114 18 6 0.000000802 0.000000762 0.000000046 19 6 0.000000970 0.000000285 0.000000196 20 6 0.000000679 0.000000145 0.000000084 21 6 0.000000060 -0.000000178 0.000000071 22 6 -0.000000213 -0.000000050 -0.000000062 23 6 -0.000000723 0.000000198 -0.000000213 24 6 -0.000000387 0.000000025 -0.000000122 25 6 -0.000000325 0.000000045 -0.000000104 26 6 -0.000000592 0.000000186 -0.000000258 27 6 -0.000000541 0.000000005 -0.000000239 28 6 -0.000000109 0.000000013 -0.000000136 29 6 0.000000235 0.000000018 -0.000000069 30 6 0.000000055 -0.000000095 -0.000000018 31 6 -0.000000207 0.000000228 0.000000307 32 1 -0.000000202 -0.000000191 -0.000000036 33 1 0.000000614 -0.000000701 0.000000310 34 1 -0.000000179 0.000000512 -0.000000170 35 1 0.000000906 0.000000973 0.000000049 36 1 0.000000244 -0.000000397 0.000000144 37 1 -0.000000960 0.000000289 -0.000000331 38 1 -0.000000886 0.000000276 -0.000000290 39 1 -0.000000752 0.000000257 -0.000000219 40 1 0.000000424 -0.000000110 0.000000175 41 1 0.000000262 -0.000000140 0.000000114 42 1 0.000000317 -0.000000702 0.000000238 43 1 -0.000000195 -0.000000809 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000380 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 0.000000067 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 189 DE= -1.32D-11 DEPred=-7.11D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00063 0.00264 0.00372 0.00572 0.00871 Eigenvalues --- 0.01282 0.01539 0.01627 0.01673 0.01830 Eigenvalues --- 0.01906 0.01971 0.02042 0.02081 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02213 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02640 0.02858 Eigenvalues --- 0.02937 0.03854 0.04418 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06587 0.06714 0.07583 Eigenvalues --- 0.08189 0.08479 0.09288 0.10450 0.12298 Eigenvalues --- 0.13189 0.14465 0.15776 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16405 0.17880 0.19461 0.20729 0.21129 Eigenvalues --- 0.22040 0.22593 0.22703 0.23013 0.23956 Eigenvalues --- 0.24069 0.24206 0.24464 0.24531 0.24989 Eigenvalues --- 0.25108 0.25853 0.26399 0.27093 0.28372 Eigenvalues --- 0.29503 0.30612 0.30813 0.32007 0.32829 Eigenvalues --- 0.33233 0.34379 0.34789 0.34976 0.35157 Eigenvalues --- 0.35320 0.35373 0.35412 0.35454 0.35475 Eigenvalues --- 0.35497 0.35652 0.35715 0.35782 0.35892 Eigenvalues --- 0.36005 0.36244 0.37539 0.41107 0.42570 Eigenvalues --- 0.42736 0.43583 0.45567 0.46125 0.46903 Eigenvalues --- 0.46933 0.48195 0.49034 0.49169 0.49876 Eigenvalues --- 0.51389 0.51733 0.52387 0.53300 0.54540 Eigenvalues --- 0.54754 0.56747 0.57553 0.59572 0.61368 Eigenvalues --- 0.64894 0.69823 1.32755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.08525079D-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: 0.52749 0.47251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 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 0.000016 0.000004 NO Predicted change in Energy=-1.659798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674404 5.298338 7.287577 2 9 0 -1.138055 7.910586 3.752458 3 9 0 3.818691 9.714060 3.890299 4 8 0 3.131785 5.688422 4.876425 5 1 0 3.392934 5.428574 3.966932 6 7 0 5.362011 7.361398 0.982709 7 7 0 4.546658 5.968691 2.548578 8 7 0 5.013008 7.103282 3.124372 9 7 0 2.002960 7.549961 8.467923 10 7 0 -0.396920 9.351695 15.462547 11 6 0 4.776062 6.175409 1.265691 12 6 0 5.488616 7.918869 2.171550 13 6 0 4.923092 7.276433 4.564234 14 6 0 3.513659 7.003141 5.051568 15 6 0 2.371906 8.053207 4.904678 16 6 0 1.031608 7.535117 4.535050 17 6 0 0.075976 8.370239 4.094170 18 6 0 0.272279 9.802965 4.216017 19 6 0 1.549431 10.217250 4.189902 20 6 0 2.586972 9.407348 4.364586 21 6 0 3.010204 7.632044 6.282840 22 6 0 2.259032 6.940583 7.350208 23 6 0 1.041808 5.497518 8.870139 24 6 0 1.310581 6.747818 9.347472 25 6 0 0.937082 7.290388 10.666672 26 6 0 0.276719 6.508463 11.620259 27 6 0 -0.068627 7.033702 12.852567 28 6 0 0.244934 8.362045 13.155133 29 6 0 0.905565 9.152203 12.211245 30 6 0 1.246212 8.617254 10.980715 31 6 0 -0.110353 8.910285 14.432087 32 1 0 4.511051 5.444703 0.515189 33 1 0 5.902955 8.892663 2.386247 34 1 0 0.828068 6.477932 4.636195 35 1 0 -0.575457 10.420224 4.506567 36 1 0 3.610373 8.438048 6.691616 37 1 0 0.516729 4.688298 9.354594 38 1 0 0.028907 5.475499 11.404436 39 1 0 -0.579920 6.420418 13.585468 40 1 0 1.148378 10.182074 12.446466 41 1 0 1.757895 9.222412 10.243106 42 1 0 5.251692 8.282831 4.804689 43 1 0 5.584093 6.553607 5.049827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170710 4.307264 0.981273 0.000000 6 N 7.589863 7.086888 4.046101 4.788922 4.064315 7 N 5.581874 6.126683 4.044495 2.738482 1.906445 8 N 5.633505 6.235528 2.971397 2.934369 2.477740 9 N 2.563391 5.677291 5.379112 4.199814 5.166356 10 N 9.356828 11.821686 12.321510 11.744672 12.724112 11 C 6.830274 6.646174 4.508567 3.997274 3.125302 12 C 6.898487 6.812643 2.994237 4.224440 3.717102 13 C 4.677972 6.148059 2.759695 2.414129 2.472394 14 C 3.359903 4.914223 2.964907 1.380213 1.915795 15 C 3.708641 3.696996 2.424992 2.484034 2.968259 16 C 3.604549 2.336849 3.596016 2.817369 3.214987 17 C 4.710562 1.342356 3.981876 4.140294 4.435289 18 C 5.629574 2.405208 3.562448 5.053947 5.379203 19 C 5.814371 3.568562 2.343610 4.846178 5.136111 20 C 5.124511 4.060889 1.355047 3.793311 4.079012 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042312 4.700604 2.906752 3.875366 23 C 1.715912 6.063444 7.091481 4.511563 5.438197 24 C 2.544903 6.217076 6.698503 4.942607 5.918345 25 C 3.991264 7.245494 7.752231 6.396091 7.374556 26 C 4.710633 8.116022 9.087007 7.369068 8.333689 27 C 6.084305 9.204596 10.130045 8.698923 9.670230 28 C 6.771846 9.514555 10.021818 9.166198 10.145846 29 C 6.299675 8.790282 8.834032 8.411505 9.381956 30 C 4.983756 7.644069 7.621983 7.028215 7.998078 31 C 8.202167 10.775436 11.278862 10.592570 11.572156 32 H 7.343924 6.962248 5.486177 4.580628 3.628357 33 H 7.404245 7.239256 2.698336 4.914013 4.560557 34 H 3.022839 2.588267 4.469084 2.447069 2.850895 35 H 6.247368 2.680201 4.492994 6.022490 6.399680 36 H 3.736432 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671235 8.125254 5.281361 6.152030 38 H 4.437069 8.114445 9.422851 7.231053 8.163048 39 H 6.782660 9.960934 11.144154 9.495263 10.453878 40 H 7.123322 9.272173 8.975388 9.023986 9.976787 41 H 4.913297 7.227443 6.696772 6.570991 7.513782 42 H 5.279102 6.486495 2.222165 3.351135 3.507648 43 H 4.676418 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149265 0.000000 10 N 15.709624 14.235669 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606270 13 C 3.609320 2.432028 1.453021 4.882702 12.303758 14 C 4.483343 2.898643 2.443800 3.775276 11.366478 15 C 4.980078 3.824391 3.323744 3.617470 10.991863 16 C 5.603722 4.330744 4.245945 4.051079 11.169192 17 C 6.216198 5.305025 5.188447 4.849313 11.420459 18 C 6.505452 5.979325 5.563676 5.113706 11.275456 19 C 5.742626 5.452300 4.777920 5.061777 11.472140 20 C 4.829477 4.354609 3.568263 4.541843 11.492234 21 C 5.804795 4.367167 3.777134 2.407460 9.941464 22 C 7.095816 5.406797 5.046637 1.298538 8.870038 23 C 9.184212 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249917 1.377109 6.862206 25 C 10.647261 8.982169 8.575225 2.457228 5.387854 26 C 11.821386 10.040873 9.745068 3.741904 4.827104 27 C 13.057287 11.340515 10.975684 4.876792 3.506118 28 C 13.242118 11.693245 11.177441 5.071496 2.591436 29 C 12.212572 10.805528 10.180394 4.217097 3.508166 30 C 10.884719 9.434445 8.843246 2.833003 4.829711 31 C 14.602451 13.098034 12.545059 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348441 14.522009 34 H 5.889406 4.294809 4.493373 4.148706 11.268052 35 H 7.551657 7.062998 6.644059 5.529827 11.009411 36 H 6.067869 4.913157 4.058844 2.554945 9.686195 37 H 10.035472 8.012590 8.053841 3.344276 7.738805 38 H 11.857951 9.953870 9.800531 4.101632 5.628009 39 H 13.965011 12.177800 11.881990 5.842637 3.485584 40 H 12.535096 11.281360 10.550629 4.846352 3.489158 41 H 10.109796 8.807364 8.109430 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950822 12.109468 43 H 4.152505 2.770314 2.082224 5.049814 12.329905 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610196 1.516141 0.000000 15 C 4.748508 4.147519 2.688463 1.558145 0.000000 16 C 5.153490 5.059478 3.900182 2.590438 1.483726 17 C 5.908332 5.761673 4.991183 3.821418 2.455346 18 C 6.492122 5.910992 5.304214 4.363910 2.818570 19 C 5.941266 4.987332 4.491116 3.864086 2.422902 20 C 4.984044 3.929951 3.168299 2.666628 1.473652 21 C 5.514693 4.809106 2.595999 1.471401 1.576114 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498930 8.396912 6.063804 4.791496 4.901590 24 C 8.812060 8.385773 6.017394 4.834619 4.750670 25 C 10.215645 9.658082 7.288911 6.184711 5.986751 26 C 11.294782 10.882611 8.483281 7.339632 7.202435 27 C 12.588224 12.072721 9.678463 8.584247 8.376427 28 C 12.910125 12.179150 9.842117 8.843017 8.525807 29 C 11.985291 11.104996 8.839446 7.917171 7.532852 30 C 10.620930 9.802404 7.515882 6.549921 6.205123 31 C 14.307710 13.514885 11.197301 10.235468 9.882697 32 H 1.080469 3.133793 4.463158 4.899209 5.536050 33 H 3.147857 1.079836 2.883740 4.047587 4.417634 34 H 5.199853 5.465481 4.172769 2.767811 2.221938 35 H 7.560456 6.962906 6.334098 5.356711 3.801080 36 H 5.993249 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004429 5.732026 5.879290 38 H 11.216930 11.001121 8.601440 7.405142 7.374353 39 H 13.435903 13.013455 10.601819 9.482849 9.313184 40 H 12.418663 11.381285 9.209820 8.389558 7.931434 41 H 9.949249 8.987075 6.786376 5.912693 5.499351 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187089 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734288 4.059666 3.632842 2.647740 22 C 3.128124 4.172701 4.686531 4.607344 3.886697 23 C 4.790085 5.656433 6.386697 6.666196 6.162329 24 C 4.884371 5.635041 6.061669 6.220494 5.790633 25 C 6.137232 6.716053 6.954563 7.133725 6.849813 26 C 7.198893 7.755548 8.104107 8.401494 8.147735 27 C 8.404941 8.860968 9.076069 9.369891 9.205011 28 C 8.695315 9.062542 9.054545 9.247641 9.157047 29 C 7.845688 8.196742 8.046627 8.117316 8.028841 30 C 6.539394 6.989633 6.936540 6.983342 6.796694 31 C 10.057162 10.353690 10.262132 10.457790 10.434424 32 H 5.712761 6.406072 7.117427 6.712073 5.849999 33 H 5.494570 6.094556 5.990093 4.894985 3.895442 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374295 3.697515 2.720655 37 H 5.621165 6.436072 7.254278 7.636087 7.173250 38 H 7.241264 7.862679 8.394019 8.766168 8.459469 39 H 9.260111 9.711681 9.997724 10.355034 10.196844 40 H 8.343292 8.613573 8.285624 8.266373 8.245395 41 H 5.996363 6.431521 6.234573 6.137951 5.939577 42 H 4.294286 5.224989 5.239456 4.222165 2.925571 43 H 4.685454 5.878162 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348449 7.350288 9.046746 9.484215 10.919359 33 H 5.014041 6.459852 8.786274 8.610976 9.787370 34 H 2.967344 3.102833 4.351227 4.743605 6.085936 35 H 4.877095 5.313053 6.774167 6.362238 7.073227 36 H 1.084869 2.121854 4.471040 3.898652 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206891 7.345995 43 H 3.050943 4.061715 6.028471 6.063858 7.327107 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932466 13.255537 13.655725 12.788386 11.412777 33 H 11.072755 12.192595 12.176356 11.025962 9.778854 34 H 7.005859 8.283822 8.744268 8.033624 6.708537 35 H 8.162885 9.021149 8.927868 7.947538 6.963029 36 H 6.255243 7.311945 7.287593 6.188077 4.900790 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728024 9.736725 8.631436 7.368786 43 H 8.446350 9.647097 9.872844 8.940203 7.632253 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136886 5.622688 6.053731 0.000000 35 H 10.050482 8.158399 6.985630 4.186687 0.000000 36 H 8.601261 6.922397 4.898858 3.975931 5.121000 37 H 6.633199 9.729432 9.759404 5.055988 7.586252 38 H 4.580810 11.775664 11.291996 6.888586 8.508593 39 H 2.671459 14.060662 13.174301 9.059538 9.920933 40 H 2.672927 13.270479 11.201633 8.650063 8.128365 41 H 4.597318 10.792744 8.889347 6.311434 6.307707 42 H 11.037754 5.196472 2.577770 4.780638 6.213936 43 H 11.225304 4.789992 3.559145 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249334 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497795 6.335631 4.948827 4.293530 0.000000 41 H 4.081664 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872162 10.704128 8.879249 43 H 3.184676 6.905692 8.509023 10.529481 9.356901 41 42 43 41 H 0.000000 42 H 6.531907 0.000000 43 H 6.980864 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424595746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000018 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3209. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2356 42. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000664 0.000000108 -0.000000201 2 9 0.000000233 0.000001149 -0.000000170 3 9 0.000000772 -0.000000213 0.000000246 4 8 -0.000000379 -0.000000109 -0.000000093 5 1 -0.000000444 -0.000000086 -0.000000076 6 7 0.000000293 -0.000000445 0.000000160 7 7 -0.000000230 -0.000000380 0.000000006 8 7 0.000000031 -0.000000557 0.000000069 9 7 -0.000000112 -0.000000067 -0.000000046 10 7 -0.000000054 0.000000095 0.000000036 11 6 -0.000000052 -0.000000239 0.000000104 12 6 0.000000421 -0.000000578 0.000000195 13 6 0.000000066 -0.000000601 0.000000219 14 6 -0.000000057 -0.000000270 0.000000028 15 6 0.000000212 0.000000076 0.000000037 16 6 0.000000119 0.000000524 -0.000000080 17 6 0.000000497 0.000000825 -0.000000052 18 6 0.000000778 0.000000684 0.000000075 19 6 0.000000821 0.000000475 0.000000123 20 6 0.000000698 -0.000000000 0.000000216 21 6 0.000000042 -0.000000190 0.000000014 22 6 -0.000000180 -0.000000068 -0.000000037 23 6 -0.000000694 0.000000149 -0.000000237 24 6 -0.000000373 0.000000059 -0.000000106 25 6 -0.000000294 0.000000079 -0.000000084 26 6 -0.000000593 0.000000163 -0.000000172 27 6 -0.000000499 0.000000293 -0.000000125 28 6 -0.000000178 0.000000067 -0.000000020 29 6 0.000000067 -0.000000097 0.000000136 30 6 0.000000047 -0.000000048 0.000000049 31 6 0.000000006 -0.000000033 -0.000000254 32 1 -0.000000227 -0.000000149 -0.000000006 33 1 0.000000637 -0.000000699 0.000000325 34 1 -0.000000177 0.000000580 -0.000000158 35 1 0.000000954 0.000000950 0.000000052 36 1 0.000000246 -0.000000391 0.000000152 37 1 -0.000000964 0.000000266 -0.000000319 38 1 -0.000000858 0.000000245 -0.000000292 39 1 -0.000000713 0.000000264 -0.000000276 40 1 0.000000389 -0.000000162 0.000000119 41 1 0.000000261 -0.000000141 0.000000095 42 1 0.000000318 -0.000000712 0.000000233 43 1 -0.000000165 -0.000000821 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001149 RMS 0.000000377 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 0.000000029 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 190 DE= 1.82D-12 DEPred=-1.66D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.04891148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90559 0.09441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04835 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000009 0.000004 NO Predicted change in Energy=-2.342700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674419 5.298332 7.287582 2 9 0 -1.138055 7.910588 3.752473 3 9 0 3.818694 9.714058 3.890302 4 8 0 3.131787 5.688420 4.876424 5 1 0 3.392930 5.428575 3.966929 6 7 0 5.362004 7.361402 0.982703 7 7 0 4.546647 5.968695 2.548571 8 7 0 5.013005 7.103282 3.124366 9 7 0 2.002966 7.549958 8.467924 10 7 0 -0.396942 9.351704 15.462535 11 6 0 4.776049 6.175416 1.265683 12 6 0 5.488615 7.918870 2.171546 13 6 0 4.923094 7.276429 4.564230 14 6 0 3.513663 7.003138 5.051567 15 6 0 2.371910 8.053206 4.904683 16 6 0 1.031610 7.535117 4.535058 17 6 0 0.075978 8.370240 4.094181 18 6 0 0.272283 9.802965 4.216028 19 6 0 1.549434 10.217250 4.189910 20 6 0 2.586975 9.407346 4.364591 21 6 0 3.010212 7.632040 6.282842 22 6 0 2.259042 6.940579 7.350211 23 6 0 1.041820 5.497513 8.870143 24 6 0 1.310589 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276718 6.508464 11.620257 27 6 0 -0.068633 7.033705 12.852563 28 6 0 0.244925 8.362049 13.155127 29 6 0 0.905560 9.152206 12.211240 30 6 0 1.246212 8.617254 10.980713 31 6 0 -0.110368 8.910292 14.432078 32 1 0 4.511032 5.444714 0.515180 33 1 0 5.902960 8.892660 2.386245 34 1 0 0.828070 6.477932 4.636204 35 1 0 -0.575453 10.420224 4.506580 36 1 0 3.610382 8.438043 6.691617 37 1 0 0.516743 4.688293 9.354600 38 1 0 0.028908 5.475499 11.404436 39 1 0 -0.579929 6.420422 13.585463 40 1 0 1.148370 10.182077 12.446460 41 1 0 1.757898 9.222411 10.243105 42 1 0 5.251696 8.282826 4.804686 43 1 0 5.584096 6.553601 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589864 7.086889 4.046100 4.788924 4.064317 7 N 5.581873 6.126676 4.044490 2.738482 1.906445 8 N 5.633504 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677283 5.379110 4.199814 5.166356 10 N 9.356828 11.821659 12.321505 11.744673 12.724113 11 C 6.830275 6.646169 4.508563 3.997275 3.125303 12 C 6.898488 6.812646 2.994238 4.224442 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817368 3.214984 17 C 4.710567 1.342356 3.981876 4.140294 4.435285 18 C 5.629578 2.405208 3.562448 5.053946 5.379199 19 C 5.814374 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438197 24 C 2.544903 6.217067 6.698502 4.942608 5.918345 25 C 3.991265 7.245480 7.752228 6.396092 7.374556 26 C 4.710633 8.116006 9.087004 7.369070 8.333690 27 C 6.084305 9.204576 10.130041 8.698924 9.670231 28 C 6.771846 9.514533 10.021814 9.166199 10.145847 29 C 6.299675 8.790262 8.834028 8.411506 9.381957 30 C 4.983756 7.644053 7.621980 7.028215 7.998078 31 C 8.202167 10.775412 11.278857 10.592571 11.572156 32 H 7.343925 6.962240 5.486171 4.580628 3.628358 33 H 7.404246 7.239263 2.698341 4.914015 4.560559 34 H 3.022841 2.588267 4.469084 2.447070 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281361 6.152030 38 H 4.437069 8.114431 9.422849 7.231054 8.163049 39 H 6.782660 9.960913 11.144150 9.495264 10.453879 40 H 7.123322 9.272152 8.975384 9.023987 9.976787 41 H 4.913297 7.227428 6.696769 6.570992 7.513782 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676416 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303765 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980078 3.824386 3.323742 3.617467 10.991856 16 C 5.603723 4.330738 4.245943 4.051073 11.169177 17 C 6.216198 5.305017 5.188444 4.849306 11.420438 18 C 6.505450 5.979317 5.563674 5.113700 11.275434 19 C 5.742624 5.452293 4.777918 5.061773 11.472124 20 C 4.829476 4.354603 3.568261 4.541839 11.492225 21 C 5.804795 4.367166 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821387 10.040874 9.745070 3.741904 4.827104 27 C 13.057288 11.340517 10.975687 4.876792 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212572 10.805528 10.180397 4.217097 3.508166 30 C 10.884719 9.434445 8.843248 2.833003 4.829710 31 C 14.602451 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889410 4.294805 4.493373 4.148699 11.268037 35 H 7.551655 7.062990 6.644056 5.529821 11.009385 36 H 6.067868 4.913156 4.058844 2.554946 9.686198 37 H 10.035473 8.012590 8.053841 3.344276 7.738805 38 H 11.857953 9.953872 9.800533 4.101632 5.628009 39 H 13.965012 12.177801 11.881993 5.842637 3.485584 40 H 12.535096 11.281360 10.550631 4.846352 3.489158 41 H 10.109796 8.807363 8.109431 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109474 43 H 4.152504 2.770316 2.082224 5.049819 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147521 2.688463 1.558145 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483725 17 C 5.908326 5.761675 4.991183 3.821418 2.455346 18 C 6.492115 5.910994 5.304213 4.363909 2.818570 19 C 5.941260 4.987333 4.491116 3.864086 2.422902 20 C 4.984039 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986746 26 C 11.294783 10.882613 8.483284 7.339632 7.202430 27 C 12.588224 12.072724 9.678467 8.584248 8.376421 28 C 12.910125 12.179153 9.842122 8.843018 8.525801 29 C 11.985290 11.104998 8.839451 7.917172 7.532846 30 C 10.620929 9.802405 7.515886 6.549922 6.205118 31 C 14.307710 13.514887 11.197307 10.235468 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199853 5.465484 4.172769 2.767811 2.221938 35 H 7.560449 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216931 11.001124 8.601444 7.405143 7.374349 39 H 13.435904 13.013458 10.601824 9.482849 9.313178 40 H 12.418662 11.381287 9.209826 8.389559 7.931428 41 H 9.949247 8.987076 6.786379 5.912694 5.499346 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647741 22 C 3.128123 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386696 6.666196 6.162329 24 C 4.884365 5.635034 6.061663 6.220490 5.790630 25 C 6.137224 6.716042 6.954553 7.133718 6.849809 26 C 7.198884 7.755536 8.104096 8.401486 8.147730 27 C 8.404930 8.860953 9.076054 9.369881 9.205004 28 C 8.695302 9.062525 9.054528 9.247629 9.157040 29 C 7.845677 8.196726 8.046611 8.117305 8.028833 30 C 6.539384 6.989620 6.936527 6.983333 6.796688 31 C 10.057148 10.353670 10.262113 10.457776 10.434415 32 H 5.712756 6.406064 7.117417 6.712064 5.849992 33 H 5.494576 6.094562 5.990099 4.894990 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173250 38 H 7.241256 7.862669 8.394010 8.766162 8.459465 39 H 9.260099 9.711665 9.997708 10.355024 10.196837 40 H 8.343279 8.613555 8.285606 8.266360 8.245387 41 H 5.996354 6.431509 6.234561 6.137942 5.939571 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046747 9.484215 10.919359 33 H 5.014043 6.459854 8.786275 8.610978 9.787372 34 H 2.967343 3.102830 4.351224 4.743599 6.085927 35 H 4.877096 5.313053 6.774167 6.362232 7.073215 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345998 43 H 3.050944 4.061717 6.028472 6.063863 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255537 13.655723 12.788383 11.412775 33 H 11.072758 12.192598 12.176359 11.025965 9.778856 34 H 7.005849 8.283810 8.744256 8.033612 6.708527 35 H 8.162871 9.021131 8.927848 7.947519 6.963014 36 H 6.255245 7.311948 7.287595 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728029 9.736730 8.631441 7.368790 43 H 8.446359 9.647107 9.872855 8.940213 7.632262 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136872 5.622685 6.053737 0.000000 35 H 10.050458 8.158389 6.985636 4.186687 0.000000 36 H 8.601264 6.922396 4.898858 3.975930 5.121001 37 H 6.633199 9.729433 9.759406 5.055986 7.586253 38 H 4.580810 11.775665 11.291999 6.888577 8.508582 39 H 2.671459 14.060662 13.174304 9.059526 9.920915 40 H 2.672927 13.270476 11.201635 8.650051 8.128344 41 H 4.597318 10.792742 8.889349 6.311425 6.307694 42 H 11.037759 5.196472 2.577769 4.780638 6.213936 43 H 11.225316 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872165 10.704133 8.879254 43 H 3.184677 6.905693 8.509030 10.529491 9.356912 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980872 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427889553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000013 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2774 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000684 0.000000138 -0.000000229 2 9 0.000000313 0.000001172 -0.000000185 3 9 0.000000838 -0.000000215 0.000000252 4 8 -0.000000427 -0.000000100 -0.000000075 5 1 -0.000000412 -0.000000135 -0.000000104 6 7 0.000000287 -0.000000455 0.000000222 7 7 -0.000000142 -0.000000382 -0.000000008 8 7 0.000000067 -0.000000493 0.000000151 9 7 -0.000000045 -0.000000099 -0.000000030 10 7 0.000000032 0.000000048 0.000000007 11 6 -0.000000022 -0.000000312 0.000000055 12 6 0.000000332 -0.000000525 0.000000149 13 6 0.000000035 -0.000000597 0.000000146 14 6 -0.000000045 -0.000000269 0.000000061 15 6 0.000000251 0.000000102 0.000000097 16 6 0.000000066 0.000000528 -0.000000097 17 6 0.000000406 0.000000834 -0.000000053 18 6 0.000000746 0.000000706 0.000000036 19 6 0.000000876 0.000000348 0.000000172 20 6 0.000000622 0.000000077 0.000000187 21 6 0.000000029 -0.000000189 0.000000061 22 6 -0.000000222 -0.000000043 -0.000000034 23 6 -0.000000730 0.000000153 -0.000000236 24 6 -0.000000378 0.000000065 -0.000000127 25 6 -0.000000317 0.000000068 -0.000000109 26 6 -0.000000607 0.000000158 -0.000000167 27 6 -0.000000481 0.000000221 -0.000000147 28 6 -0.000000138 0.000000064 -0.000000035 29 6 0.000000100 -0.000000091 0.000000080 30 6 0.000000032 -0.000000017 0.000000029 31 6 -0.000000098 0.000000049 -0.000000109 32 1 -0.000000196 -0.000000189 -0.000000024 33 1 0.000000614 -0.000000689 0.000000327 34 1 -0.000000172 0.000000532 -0.000000167 35 1 0.000000960 0.000000944 0.000000041 36 1 0.000000248 -0.000000390 0.000000146 37 1 -0.000000967 0.000000272 -0.000000316 38 1 -0.000000863 0.000000247 -0.000000297 39 1 -0.000000709 0.000000252 -0.000000260 40 1 0.000000407 -0.000000146 0.000000132 41 1 0.000000250 -0.000000141 0.000000091 42 1 0.000000326 -0.000000685 0.000000239 43 1 -0.000000182 -0.000000815 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000049 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 8.64D-12 DEPred=-2.34D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.14041993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 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0.00000 -0.00000 -0.00000 -2.56730 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 0.00000 0.00000 0.00001 0.00001 0.09724 D44 2.66407 -0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 0.00001 0.00001 -2.35269 D46 0.21415 -0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87675 0.00000 0.00000 -0.00000 -0.00000 -2.87675 D48 0.27800 0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 0.00000 0.00000 -0.00000 -0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00000 -0.00000 -0.00000 2.28571 D52 -0.84272 0.00000 0.00000 -0.00000 -0.00000 -0.84273 D53 0.08181 0.00000 0.00000 0.00000 0.00000 0.08182 D54 3.06644 0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 0.00000 0.00000 1.25108 D58 -2.04749 -0.00000 0.00000 0.00000 0.00000 -2.04749 D59 -0.19821 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20001 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 -0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 -0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12202 -0.00000 0.00000 -0.00003 -0.00003 -0.12204 D76 2.99480 -0.00000 0.00000 -0.00003 -0.00003 2.99477 D77 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0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.918925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674357 5.298356 7.287560 2 9 0 -1.138053 7.910588 3.752408 3 9 0 3.818690 9.714064 3.890299 4 8 0 3.131775 5.688428 4.876427 5 1 0 3.392939 5.428574 3.966940 6 7 0 5.362035 7.361383 0.982727 7 7 0 4.546685 5.968678 2.548599 8 7 0 5.013017 7.103279 3.124388 9 7 0 2.002942 7.549968 8.467920 10 7 0 -0.396857 9.351669 15.462580 11 6 0 4.776098 6.175389 1.265712 12 6 0 5.488622 7.918865 2.171564 13 6 0 4.923085 7.276438 4.564248 14 6 0 3.513647 7.003147 5.051569 15 6 0 2.371894 8.053213 4.904666 16 6 0 1.031600 7.535122 4.535024 17 6 0 0.075973 8.370242 4.094133 18 6 0 0.272274 9.802968 4.215979 19 6 0 1.549425 10.217254 4.189877 20 6 0 2.586965 9.407352 4.364573 21 6 0 3.010180 7.632054 6.282836 22 6 0 2.259003 6.940595 7.350200 23 6 0 1.041768 5.497534 8.870125 24 6 0 1.310558 6.747826 9.347467 25 6 0 0.937075 7.290390 10.666673 26 6 0 0.276735 6.508456 11.620270 27 6 0 -0.068593 7.033688 12.852586 28 6 0 0.244961 8.362033 13.155150 29 6 0 0.905569 9.152200 12.211253 30 6 0 1.246198 8.617258 10.980715 31 6 0 -0.110306 8.910265 14.432112 32 1 0 4.511104 5.444674 0.515213 33 1 0 5.902947 8.892665 2.386258 34 1 0 0.828061 6.477937 4.636168 35 1 0 -0.575466 10.420227 4.506518 36 1 0 3.610345 8.438059 6.691614 37 1 0 0.516680 4.688317 9.354577 38 1 0 0.028932 5.475490 11.404449 39 1 0 -0.579867 6.420397 13.585494 40 1 0 1.148377 10.182072 12.446473 41 1 0 1.757864 9.222423 10.243100 42 1 0 5.251681 8.282838 4.804701 43 1 0 5.584081 6.553616 5.049852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218305 0.000000 3 F 5.969759 5.276442 0.000000 4 O 2.844255 4.942959 4.201196 0.000000 5 H 3.741256 5.170716 4.307269 0.981273 0.000000 6 N 7.589860 7.086883 4.046109 4.788918 4.064310 7 N 5.581877 6.126698 4.044509 2.738484 1.906445 8 N 5.633506 6.235529 2.971403 2.934367 2.477737 9 N 2.563391 5.677319 5.379114 4.199812 5.166355 10 N 9.356827 11.821769 12.321520 11.744667 12.724109 11 C 6.830274 6.646184 4.508582 3.997273 3.125299 12 C 6.898485 6.812633 2.994238 4.224436 3.717097 13 C 4.677977 6.148059 2.759695 2.414130 2.472393 14 C 3.359904 4.914223 2.964906 1.380213 1.915795 15 C 3.708635 3.696996 2.424992 2.484033 2.968264 16 C 3.604540 2.336849 3.596016 2.817368 3.214993 17 C 4.710551 1.342356 3.981875 4.140294 4.435296 18 C 5.629562 2.405208 3.562448 5.053946 5.379210 19 C 5.814362 3.568562 2.343610 4.846178 5.136117 20 C 5.124505 4.060888 1.355048 3.793311 4.079018 21 C 2.870547 4.867082 3.273024 2.402177 3.219503 22 C 1.744328 5.042320 4.700604 2.906752 3.875366 23 C 1.715912 6.063455 7.091481 4.511563 5.438197 24 C 2.544902 6.217105 6.698505 4.942606 5.918345 25 C 3.991264 7.245542 7.752236 6.396089 7.374555 26 C 4.710633 8.116086 9.087014 7.369065 8.333686 27 C 6.084304 9.204669 10.130053 8.698919 9.670227 28 C 6.771846 9.514625 10.021826 9.166194 10.145844 29 C 6.299674 8.790339 8.834039 8.411503 9.381956 30 C 4.983756 7.644113 7.621988 7.028213 7.998077 31 C 8.202166 10.775515 11.278871 10.592566 11.572153 32 H 7.343924 6.962265 5.486194 4.580627 3.628356 33 H 7.404242 7.239236 2.698326 4.914008 4.560551 34 H 3.022831 2.588267 4.469083 2.447069 2.850900 35 H 6.247356 2.680201 4.492994 6.022490 6.399686 36 H 3.736434 5.609318 3.085282 3.329325 4.065478 37 H 2.446411 6.671242 8.125254 5.281361 6.152031 38 H 4.437068 8.114511 9.422857 7.231048 8.163044 39 H 6.782660 9.961016 11.144163 9.495258 10.453874 40 H 7.123322 9.272226 8.975395 9.023985 9.976787 41 H 4.913297 7.227471 6.696775 6.570991 7.513783 42 H 5.279107 6.486493 2.222162 3.351135 3.507647 43 H 4.676426 6.979386 3.801263 2.606230 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633964 6.149261 0.000000 10 N 15.709622 14.235664 13.658439 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206258 14.606262 13 C 3.609320 2.432027 1.453021 4.882695 12.303739 14 C 4.483341 2.898647 2.443801 3.775275 11.366474 15 C 4.980078 3.824403 3.323747 3.617480 10.991884 16 C 5.603719 4.330757 4.245946 4.051098 11.169235 17 C 6.216196 5.305040 5.188449 4.849338 11.420524 18 C 6.505454 5.979342 5.563680 5.113729 11.275524 19 C 5.742630 5.452317 4.777926 5.061793 11.472187 20 C 4.829481 4.354624 3.568269 4.541852 11.492260 21 C 5.804794 4.367172 3.777135 2.407460 9.941463 22 C 7.095815 5.406800 5.046637 1.298538 8.870038 23 C 9.184209 7.243488 7.166780 2.301763 7.770744 24 C 9.314494 7.569953 7.249914 1.377109 6.862206 25 C 10.647260 8.982168 8.575219 2.457228 5.387853 26 C 11.821382 10.040869 9.745059 3.741904 4.827104 27 C 13.057284 11.340511 10.975674 4.876791 3.506118 28 C 13.242116 11.693242 11.177433 5.071496 2.591436 29 C 12.212572 10.805527 10.180389 4.217098 3.508166 30 C 10.884719 9.434446 8.843242 2.833003 4.829710 31 C 14.602449 13.098030 12.545049 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600505 16.210381 33 H 2.146465 3.227306 2.130426 7.348435 14.521997 34 H 5.889400 4.294818 4.493372 4.148725 11.268095 35 H 7.551659 7.063015 6.644063 5.529854 11.009496 36 H 6.067870 4.913161 4.058845 2.554940 9.686186 37 H 10.035469 8.012591 8.053840 3.344276 7.738804 38 H 11.857946 9.953864 9.800521 4.101631 5.628009 39 H 13.965007 12.177793 11.881979 5.842636 3.485584 40 H 12.535098 11.281361 10.550624 4.846353 3.489157 41 H 10.109799 8.807367 8.109429 2.451210 5.648230 42 H 3.933033 3.307923 2.066827 4.950816 12.109449 43 H 4.152506 2.770309 2.082224 5.049799 12.329867 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075743 3.610193 1.516141 0.000000 15 C 4.748516 4.147516 2.688463 1.558145 0.000000 16 C 5.153498 5.059471 3.900182 2.590438 1.483726 17 C 5.908343 5.761664 4.991183 3.821418 2.455346 18 C 6.492137 5.910987 5.304214 4.363910 2.818571 19 C 5.941282 4.987329 4.491117 3.864086 2.422902 20 C 4.984058 3.929949 3.168299 2.666628 1.473652 21 C 5.514696 4.809105 2.595998 1.471401 1.576114 22 C 6.628899 6.181078 3.869321 2.619494 2.689108 23 C 8.498930 8.396909 6.063802 4.791496 4.901592 24 C 8.812061 8.385769 6.017388 4.834617 4.750679 25 C 10.215645 9.658077 7.288900 6.184709 5.986763 26 C 11.294781 10.882603 8.483266 7.339628 7.202451 27 C 12.588223 12.072713 9.678446 8.584243 8.376445 28 C 12.910126 12.179143 9.842101 8.843014 8.525826 29 C 11.985294 11.104992 8.839434 7.917169 7.532868 30 C 10.620933 9.802400 7.515872 6.549920 6.205136 31 C 14.307711 13.514877 11.197283 10.235464 9.882717 32 H 1.080469 3.133794 4.463157 4.899212 5.536062 33 H 3.147857 1.079836 2.883741 4.047581 4.417623 34 H 5.199857 5.465472 4.172769 2.767811 2.221938 35 H 7.560470 6.962901 6.334098 5.356712 3.801080 36 H 5.993252 4.922229 2.756507 2.181300 2.207951 37 H 9.261953 9.314093 7.004429 5.732027 5.879291 38 H 11.216927 11.001112 8.601424 7.405138 7.374369 39 H 13.435901 13.013446 10.601800 9.482844 9.313204 40 H 12.418667 11.381282 9.209809 8.389557 7.931449 41 H 9.949253 8.987074 6.786371 5.912694 5.499360 42 H 4.146320 2.668713 1.085649 2.172398 2.890655 43 H 3.887880 3.187093 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730167 2.352953 1.327760 0.000000 21 C 2.641783 3.734289 4.059667 3.632841 2.647740 22 C 3.128130 4.172708 4.686536 4.607346 3.886698 23 C 4.790091 5.656441 6.386702 6.666198 6.162331 24 C 4.884389 5.635065 6.061690 6.220508 5.790641 25 C 6.137259 6.716090 6.954600 7.133750 6.849827 26 C 7.198928 7.755598 8.104156 8.401527 8.147754 27 C 8.404980 8.861026 9.076127 9.369930 9.205033 28 C 8.695352 9.062597 9.054602 9.247680 9.157069 29 C 7.845719 8.196788 8.046674 8.117349 8.028859 30 C 6.539419 6.989668 6.936576 6.983367 6.796708 31 C 10.057203 10.353751 10.262196 10.457835 10.434448 32 H 5.712774 6.406090 7.117448 6.712094 5.850017 33 H 5.494556 6.094537 5.990076 4.894970 3.895430 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480819 4.386718 4.374296 3.697514 2.720653 37 H 5.621168 6.436076 7.254280 7.636088 7.173250 38 H 7.241300 7.862731 8.394068 8.766201 8.459488 39 H 9.260154 9.711744 9.997787 10.355077 10.196868 40 H 8.343321 8.613615 8.285669 8.266405 8.245413 41 H 5.996380 6.431545 6.234597 6.137967 5.939586 42 H 4.294285 5.224987 5.239454 4.222164 2.925569 43 H 4.685454 5.878162 6.282430 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280007 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348454 7.350291 9.046747 9.484218 10.919363 33 H 5.014036 6.459847 8.786269 8.610969 9.787362 34 H 2.967347 3.102841 4.351236 4.743625 6.085964 35 H 4.877097 5.313058 6.774173 6.362264 7.073272 36 H 1.084869 2.121853 4.471040 3.898649 4.925913 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925267 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718434 4.033938 2.669432 2.141462 42 H 2.762739 4.151783 6.481432 6.206885 7.345985 43 H 3.050941 4.061711 6.028467 6.063844 7.327086 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932468 13.255540 13.655730 12.788392 11.412783 33 H 11.072745 12.192584 12.176346 11.025954 9.778847 34 H 7.005895 8.283862 8.744306 8.033654 6.708563 35 H 8.162944 9.021220 8.927939 7.947597 6.963073 36 H 6.255236 7.311937 7.287585 6.188071 4.900785 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622673 9.728008 9.736709 8.631424 7.368777 43 H 8.446322 9.647064 9.872813 8.940178 7.632233 31 32 33 34 35 31 C 0.000000 32 H 15.068106 0.000000 33 H 13.463362 4.162533 0.000000 34 H 10.136927 5.622695 6.053716 0.000000 35 H 10.050561 8.158421 6.985613 4.186687 0.000000 36 H 8.601252 6.922401 4.898855 3.975933 5.121001 37 H 6.633198 9.729432 9.759400 5.055995 7.586254 38 H 4.580809 11.775664 11.291985 6.888624 8.508653 39 H 2.671459 14.060664 13.174289 9.059581 9.921011 40 H 2.672927 13.270487 11.201626 8.650092 8.128421 41 H 4.597317 10.792751 8.889343 6.311452 6.307736 42 H 11.037736 5.196473 2.577771 4.780637 6.213935 43 H 11.225268 4.789988 3.559151 4.774578 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619226 2.249336 0.000000 39 H 8.315914 4.701401 2.453659 0.000000 40 H 6.497790 6.335630 4.948827 4.293529 0.000000 41 H 4.081662 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872147 10.704110 8.879238 43 H 3.184673 6.905690 8.508992 10.529444 9.356878 41 42 43 41 H 0.000000 42 H 6.531903 0.000000 43 H 6.980851 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183509 0.0636780 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2414736573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000061 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3059 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3286 2683. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000721 -0.000000036 -0.000000091 2 9 0.000000203 0.000001147 -0.000000138 3 9 0.000000417 -0.000000316 0.000000345 4 8 -0.000000316 -0.000000118 -0.000000189 5 1 -0.000000520 -0.000000022 0.000000040 6 7 0.000000397 -0.000000238 -0.000000083 7 7 -0.000000186 -0.000000061 0.000000269 8 7 0.000000002 -0.000000608 -0.000000294 9 7 -0.000000273 0.000000087 0.000000211 10 7 -0.000000145 0.000000124 -0.000000009 11 6 -0.000000203 -0.000000375 0.000000158 12 6 0.000000408 -0.000000786 0.000000772 13 6 0.000000174 -0.000000579 0.000000095 14 6 0.000000003 -0.000000358 -0.000000055 15 6 0.000000370 0.000000213 0.000000040 16 6 0.000000358 0.000000342 0.000000024 17 6 0.000000047 0.000000705 -0.000000191 18 6 0.000000943 0.000000933 0.000000038 19 6 0.000001150 0.000000275 0.000000193 20 6 0.000000841 0.000000299 -0.000000042 21 6 0.000000126 -0.000000128 -0.000000108 22 6 -0.000000145 -0.000000191 -0.000000105 23 6 -0.000000616 0.000000270 -0.000000194 24 6 -0.000000409 -0.000000128 -0.000000125 25 6 -0.000000270 0.000000026 -0.000000070 26 6 -0.000000548 0.000000169 -0.000000305 27 6 -0.000000600 0.000000050 -0.000000245 28 6 -0.000000236 0.000000028 -0.000000036 29 6 0.000000207 0.000000077 -0.000000010 30 6 0.000000112 -0.000000183 -0.000000038 31 6 0.000000002 0.000000088 0.000000086 32 1 -0.000000283 -0.000000150 -0.000000079 33 1 0.000000638 -0.000000768 0.000000263 34 1 -0.000000212 0.000000498 -0.000000146 35 1 0.000000808 0.000001010 0.000000134 36 1 0.000000243 -0.000000380 0.000000178 37 1 -0.000000907 0.000000340 -0.000000382 38 1 -0.000000871 0.000000309 -0.000000275 39 1 -0.000000773 0.000000275 -0.000000250 40 1 0.000000397 -0.000000109 0.000000151 41 1 0.000000295 -0.000000136 0.000000122 42 1 0.000000280 -0.000000805 0.000000218 43 1 -0.000000187 -0.000000793 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001150 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000130 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.96D-11 DEPred=-1.92D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.37764613D-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: 0.14065 0.85935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.904412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674381 5.298348 7.287569 2 9 0 -1.138056 7.910573 3.752428 3 9 0 3.818682 9.714064 3.890296 4 8 0 3.131784 5.688427 4.876428 5 1 0 3.392943 5.428575 3.966939 6 7 0 5.362025 7.361392 0.982719 7 7 0 4.546679 5.968685 2.548592 8 7 0 5.013014 7.103285 3.124382 9 7 0 2.002949 7.549967 8.467921 10 7 0 -0.396878 9.351679 15.462568 11 6 0 4.776087 6.175399 1.265705 12 6 0 5.488618 7.918872 2.171558 13 6 0 4.923088 7.276442 4.564243 14 6 0 3.513653 7.003147 5.051569 15 6 0 2.371897 8.053209 4.904670 16 6 0 1.031603 7.535114 4.535034 17 6 0 0.075971 8.370231 4.094147 18 6 0 0.272268 9.802958 4.215992 19 6 0 1.549418 10.217247 4.189884 20 6 0 2.586961 9.407349 4.364576 21 6 0 3.010189 7.632052 6.282837 22 6 0 2.259016 6.940591 7.350204 23 6 0 1.041788 5.497527 8.870132 24 6 0 1.310569 6.747824 9.347469 25 6 0 0.937078 7.290390 10.666673 26 6 0 0.276706 6.508468 11.620256 27 6 0 -0.068629 7.033702 12.852569 28 6 0 0.244953 8.362039 13.155144 29 6 0 0.905593 9.152194 12.211260 30 6 0 1.246227 8.617250 10.980725 31 6 0 -0.110321 8.910274 14.432103 32 1 0 4.511089 5.444686 0.515206 33 1 0 5.902946 8.892671 2.386252 34 1 0 0.828066 6.477928 4.636180 35 1 0 -0.575473 10.420214 4.506534 36 1 0 3.610353 8.438059 6.691613 37 1 0 0.516708 4.688307 9.354587 38 1 0 0.028878 5.475509 11.404426 39 1 0 -0.579929 6.420421 13.585467 40 1 0 1.148421 10.182060 12.446488 41 1 0 1.757918 9.222406 10.243120 42 1 0 5.251682 8.282843 4.804695 43 1 0 5.584088 6.553622 5.049843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218308 0.000000 3 F 5.969760 5.276443 0.000000 4 O 2.844255 4.942959 4.201196 0.000000 5 H 3.741256 5.170714 4.307267 0.981273 0.000000 6 N 7.589861 7.086885 4.046106 4.788920 4.064313 7 N 5.581876 6.126692 4.044503 2.738483 1.906445 8 N 5.633506 6.235529 2.971400 2.934368 2.477739 9 N 2.563391 5.677308 5.379114 4.199813 5.166356 10 N 9.356828 11.821740 12.321516 11.744669 12.724110 11 C 6.830274 6.646180 4.508576 3.997274 3.125300 12 C 6.898486 6.812637 2.994238 4.224438 3.717100 13 C 4.677976 6.148059 2.759695 2.414130 2.472394 14 C 3.359904 4.914223 2.964907 1.380213 1.915795 15 C 3.708637 3.696996 2.424992 2.484034 2.968262 16 C 3.604543 2.336849 3.596016 2.817369 3.214991 17 C 4.710554 1.342356 3.981875 4.140294 4.435293 18 C 5.629566 2.405208 3.562448 5.053947 5.379207 19 C 5.814364 3.568562 2.343610 4.846178 5.136115 20 C 5.124507 4.060889 1.355048 3.793311 4.079015 21 C 2.870547 4.867081 3.273025 2.402177 3.219503 22 C 1.744328 5.042317 4.700604 2.906752 3.875366 23 C 1.715912 6.063449 7.091481 4.511563 5.438197 24 C 2.544903 6.217093 6.698505 4.942607 5.918345 25 C 3.991264 7.245523 7.752234 6.396090 7.374555 26 C 4.710633 8.116044 9.087009 7.369068 8.333688 27 C 6.084305 9.204626 10.130048 8.698922 9.670229 28 C 6.771846 9.514600 10.021823 9.166196 10.145845 29 C 6.299675 8.790334 8.834039 8.411503 9.381955 30 C 4.983756 7.644114 7.621989 7.028213 7.998077 31 C 8.202167 10.775487 11.278868 10.592567 11.572154 32 H 7.343924 6.962258 5.486187 4.580628 3.628357 33 H 7.404243 7.239244 2.698330 4.914010 4.560554 34 H 3.022833 2.588267 4.469083 2.447069 2.850898 35 H 6.247359 2.680201 4.492994 6.022490 6.399684 36 H 3.736433 5.609318 3.085283 3.329325 4.065478 37 H 2.446410 6.671239 8.125254 5.281361 6.152030 38 H 4.437069 8.114453 9.422851 7.231052 8.163048 39 H 6.782660 9.960960 11.144156 9.495262 10.453877 40 H 7.123322 9.272234 8.975397 9.023984 9.976786 41 H 4.913297 7.227493 6.696779 6.570989 7.513781 42 H 5.279105 6.486494 2.222163 3.351135 3.507648 43 H 4.676424 6.979386 3.801264 2.606229 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149263 0.000000 10 N 15.709622 14.235666 13.658443 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198325 1.341363 7.206259 14.606264 13 C 3.609320 2.432027 1.453021 4.882697 12.303745 14 C 4.483342 2.898645 2.443801 3.775275 11.366475 15 C 4.980078 3.824398 3.323745 3.617476 10.991877 16 C 5.603720 4.330752 4.245945 4.051091 11.169220 17 C 6.216197 5.305034 5.188448 4.849328 11.420501 18 C 6.505454 5.979335 5.563679 5.113720 11.275500 19 C 5.742629 5.452310 4.777923 5.061786 11.472170 20 C 4.829480 4.354618 3.568266 4.541848 11.492251 21 C 5.804795 4.367170 3.777134 2.407460 9.941463 22 C 7.095816 5.406799 5.046637 1.298538 8.870038 23 C 9.184211 7.243488 7.166781 2.301763 7.770744 24 C 9.314495 7.569953 7.249915 1.377109 6.862206 25 C 10.647261 8.982169 8.575221 2.457228 5.387853 26 C 11.821385 10.040872 9.745065 3.741904 4.827104 27 C 13.057286 11.340514 10.975680 4.876792 3.506118 28 C 13.242117 11.693243 11.177436 5.071496 2.591436 29 C 12.212571 10.805526 10.180388 4.217097 3.508166 30 C 10.884718 9.434444 8.843240 2.833002 4.829710 31 C 14.602450 13.098031 12.545052 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600503 16.210379 33 H 2.146465 3.227306 2.130426 7.348437 14.522001 34 H 5.889403 4.294814 4.493372 4.148718 11.268080 35 H 7.551659 7.063008 6.644061 5.529843 11.009466 36 H 6.067869 4.913159 4.058845 2.554941 9.686189 37 H 10.035470 8.012590 8.053841 3.344276 7.738805 38 H 11.857950 9.953870 9.800530 4.101632 5.628009 39 H 13.965010 12.177798 11.881987 5.842637 3.485584 40 H 12.535096 11.281357 10.550621 4.846352 3.489157 41 H 10.109796 8.807362 8.109424 2.451208 5.648230 42 H 3.933032 3.307923 2.066827 4.950818 12.109455 43 H 4.152505 2.770311 2.082224 5.049804 12.329880 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075742 3.610194 1.516141 0.000000 15 C 4.748513 4.147517 2.688463 1.558145 0.000000 16 C 5.153495 5.059474 3.900182 2.590438 1.483726 17 C 5.908339 5.761668 4.991183 3.821418 2.455346 18 C 6.492131 5.910989 5.304214 4.363910 2.818571 19 C 5.941276 4.987330 4.491116 3.864086 2.422902 20 C 4.984052 3.929950 3.168299 2.666628 1.473652 21 C 5.514695 4.809105 2.595999 1.471401 1.576114 22 C 6.628899 6.181079 3.869322 2.619494 2.689107 23 C 8.498931 8.396911 6.063803 4.791496 4.901591 24 C 8.812061 8.385771 6.017391 4.834618 4.750675 25 C 10.215645 9.658079 7.288904 6.184710 5.986758 26 C 11.294782 10.882608 8.483276 7.339631 7.202440 27 C 12.588224 12.072718 9.678456 8.584246 8.376434 28 C 12.910126 12.179146 9.842106 8.843015 8.525819 29 C 11.985292 11.104991 8.839434 7.917169 7.532866 30 C 10.620931 9.802400 7.515871 6.549919 6.205136 31 C 14.307711 13.514880 11.197289 10.235465 9.882709 32 H 1.080469 3.133793 4.463157 4.899211 5.536058 33 H 3.147857 1.079836 2.883741 4.047584 4.417628 34 H 5.199856 5.465475 4.172769 2.767811 2.221938 35 H 7.560465 6.962903 6.334098 5.356712 3.801080 36 H 5.993251 4.922229 2.756507 2.181300 2.207951 37 H 9.261953 9.314094 7.004429 5.732027 5.879290 38 H 11.216930 11.001120 8.601439 7.405142 7.374354 39 H 13.435903 13.013452 10.601814 9.482848 9.313190 40 H 12.418664 11.381279 9.209805 8.389555 7.931451 41 H 9.949250 8.987070 6.786363 5.912691 5.499367 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887881 3.187091 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734288 4.059666 3.632842 2.647740 22 C 3.128128 4.172705 4.686534 4.607345 3.886698 23 C 4.790088 5.656436 6.386699 6.666196 6.162330 24 C 4.884381 5.635055 6.061681 6.220502 5.790637 25 C 6.137248 6.716075 6.954585 7.133740 6.849822 26 C 7.198905 7.755564 8.104123 8.401504 8.147741 27 C 8.404957 8.860992 9.076092 9.369906 9.205019 28 C 8.695339 9.062577 9.054581 9.247666 9.157061 29 C 7.845717 8.196784 8.046671 8.117347 8.028858 30 C 6.539420 6.989670 6.936578 6.983369 6.796709 31 C 10.057188 10.353729 10.262173 10.457819 10.434439 32 H 5.712769 6.406083 7.117440 6.712086 5.850010 33 H 5.494562 6.094545 5.990084 4.894976 3.895435 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697515 2.720654 37 H 5.621167 6.436074 7.254279 7.636087 7.173250 38 H 7.241268 7.862685 8.394024 8.766170 8.459471 39 H 9.260124 9.711700 9.997743 10.355047 10.196851 40 H 8.343325 8.613622 8.285677 8.266411 8.245416 41 H 5.996393 6.431564 6.234618 6.137984 5.939595 42 H 4.294285 5.224988 5.239455 4.222164 2.925570 43 H 4.685454 5.878162 6.282430 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125241 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348452 7.350290 9.046747 9.484217 10.919362 33 H 5.014038 6.459850 8.786271 8.610972 9.787365 34 H 2.967346 3.102838 4.351232 4.743617 6.085953 35 H 4.877096 5.313056 6.774169 6.362252 7.073253 36 H 1.084869 2.121854 4.471040 3.898650 4.925915 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718433 4.033939 2.669432 2.141462 42 H 2.762739 4.151783 6.481433 6.206888 7.345989 43 H 3.050942 4.061713 6.028469 6.063850 7.327095 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932467 13.255539 13.655728 12.788390 11.412781 33 H 11.072751 12.192590 12.176350 11.025954 9.778847 34 H 7.005872 8.283839 8.744292 8.033651 6.708562 35 H 8.162904 9.021177 8.927913 7.947592 6.963075 36 H 6.255241 7.311942 7.287587 6.188071 4.900783 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622683 9.728018 9.736715 8.631424 7.368775 43 H 8.446341 9.647084 9.872824 8.940179 7.632232 31 32 33 34 35 31 C 0.000000 32 H 15.068104 0.000000 33 H 13.463366 4.162533 0.000000 34 H 10.136912 5.622693 6.053723 0.000000 35 H 10.050533 8.158412 6.985620 4.186687 0.000000 36 H 8.601255 6.922400 4.898856 3.975932 5.121000 37 H 6.633199 9.729433 9.759402 5.055992 7.586253 38 H 4.580809 11.775665 11.291994 6.888592 8.508599 39 H 2.671459 14.060663 13.174297 9.059553 9.920957 40 H 2.672927 13.270484 11.201624 8.650094 8.128431 41 H 4.597318 10.792749 8.889339 6.311462 6.307762 42 H 11.037741 5.196473 2.577770 4.780637 6.213935 43 H 11.225280 4.789990 3.559148 4.774578 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249334 0.000000 39 H 8.315921 4.701401 2.453659 0.000000 40 H 6.497787 6.335631 4.948827 4.293529 0.000000 41 H 4.081655 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872162 10.704123 8.879233 43 H 3.184674 6.905691 8.509020 10.529470 9.356873 41 42 43 41 H 0.000000 42 H 6.531893 0.000000 43 H 6.980839 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183515 0.0636780 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2418386002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000037 -0.000025 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2510 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2921 1783. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000688 0.000000076 -0.000000216 2 9 0.000000149 0.000001117 -0.000000186 3 9 0.000000736 -0.000000199 0.000000253 4 8 -0.000000364 -0.000000132 -0.000000127 5 1 -0.000000455 -0.000000044 -0.000000027 6 7 0.000000313 -0.000000416 0.000000061 7 7 -0.000000234 -0.000000371 -0.000000002 8 7 -0.000000027 -0.000000603 0.000000022 9 7 -0.000000141 -0.000000075 0.000000024 10 7 -0.000000037 0.000000059 -0.000000058 11 6 -0.000000078 -0.000000257 0.000000183 12 6 0.000000455 -0.000000578 0.000000277 13 6 0.000000088 -0.000000587 0.000000240 14 6 -0.000000048 -0.000000248 -0.000000042 15 6 0.000000192 0.000000026 0.000000031 16 6 0.000000155 0.000000505 -0.000000059 17 6 0.000000569 0.000000809 -0.000000040 18 6 0.000000767 0.000000704 0.000000063 19 6 0.000000884 0.000000484 0.000000121 20 6 0.000000706 0.000000006 0.000000207 21 6 0.000000035 -0.000000177 -0.000000008 22 6 -0.000000168 -0.000000085 -0.000000029 23 6 -0.000000692 0.000000192 -0.000000227 24 6 -0.000000352 0.000000070 -0.000000087 25 6 -0.000000278 0.000000071 -0.000000090 26 6 -0.000000561 0.000000157 -0.000000254 27 6 -0.000000532 0.000000123 -0.000000168 28 6 -0.000000166 0.000000036 -0.000000091 29 6 0.000000150 0.000000012 0.000000007 30 6 0.000000052 -0.000000115 -0.000000001 31 6 -0.000000085 0.000000119 0.000000102 32 1 -0.000000226 -0.000000133 -0.000000005 33 1 0.000000633 -0.000000692 0.000000321 34 1 -0.000000176 0.000000606 -0.000000158 35 1 0.000000935 0.000000963 0.000000065 36 1 0.000000256 -0.000000380 0.000000164 37 1 -0.000000964 0.000000270 -0.000000332 38 1 -0.000000849 0.000000256 -0.000000274 39 1 -0.000000719 0.000000249 -0.000000233 40 1 0.000000372 -0.000000126 0.000000133 41 1 0.000000237 -0.000000133 0.000000099 42 1 0.000000309 -0.000000731 0.000000228 43 1 -0.000000153 -0.000000828 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001117 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000040 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.82D-12 DEPred=-3.90D-11 R=-4.66D-02 Trust test=-4.66D-02 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.98544439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66400 0.33600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 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0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 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 0.000040 0.000004 NO Predicted change in Energy=-9.665102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674429 5.298326 7.287586 2 9 0 -1.138054 7.910597 3.752493 3 9 0 3.818700 9.714055 3.890304 4 8 0 3.131788 5.688417 4.876422 5 1 0 3.392923 5.428575 3.966924 6 7 0 5.361997 7.361406 0.982697 7 7 0 4.546635 5.968698 2.548562 8 7 0 5.013001 7.103280 3.124360 9 7 0 2.002974 7.549954 8.467926 10 7 0 -0.396969 9.351714 15.462522 11 6 0 4.776034 6.175423 1.265674 12 6 0 5.488614 7.918868 2.171541 13 6 0 4.923097 7.276422 4.564224 14 6 0 3.513667 7.003133 5.051567 15 6 0 2.371916 8.053204 4.904688 16 6 0 1.031614 7.535120 4.535068 17 6 0 0.075982 8.370246 4.094196 18 6 0 0.272290 9.802970 4.216044 19 6 0 1.549443 10.217252 4.189921 20 6 0 2.586982 9.407345 4.364597 21 6 0 3.010221 7.632035 6.282844 22 6 0 2.259052 6.940573 7.350214 23 6 0 1.041829 5.497509 8.870146 24 6 0 1.310596 6.747811 9.347476 25 6 0 0.937088 7.290385 10.666671 26 6 0 0.276729 6.508460 11.620261 27 6 0 -0.068629 7.033704 12.852563 28 6 0 0.244913 8.362053 13.155120 29 6 0 0.905541 9.152212 12.211230 30 6 0 1.246200 8.617257 10.980706 31 6 0 -0.110388 8.910299 14.432067 32 1 0 4.511011 5.444726 0.515169 33 1 0 5.902966 8.892655 2.386244 34 1 0 0.828071 6.477935 4.636214 35 1 0 -0.575442 10.420231 4.506601 36 1 0 3.610395 8.438035 6.691619 37 1 0 0.516750 4.688289 9.354602 38 1 0 0.028932 5.475490 11.404445 39 1 0 -0.579918 6.420419 13.585467 40 1 0 1.148339 10.182088 12.446444 41 1 0 1.757880 9.222416 10.243095 42 1 0 5.251703 8.282818 4.804682 43 1 0 5.584099 6.553591 5.049808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170703 4.307261 0.981273 0.000000 6 N 7.589866 7.086892 4.046096 4.788926 4.064320 7 N 5.581874 6.126671 4.044485 2.738482 1.906445 8 N 5.633504 6.235526 2.971392 2.934369 2.477742 9 N 2.563391 5.677273 5.379110 4.199815 5.166356 10 N 9.356828 11.821624 12.321500 11.744675 12.724114 11 C 6.830276 6.646167 4.508557 3.997276 3.125304 12 C 6.898489 6.812650 2.994237 4.224443 3.717106 13 C 4.677970 6.148060 2.759695 2.414129 2.472396 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968255 16 C 3.604555 2.336849 3.596016 2.817369 3.214981 17 C 4.710569 1.342356 3.981876 4.140294 4.435282 18 C 5.629581 2.405209 3.562448 5.053947 5.379196 19 C 5.814377 3.568563 2.343609 4.846178 5.136105 20 C 5.124515 4.060889 1.355047 3.793311 4.079007 21 C 2.870548 4.867079 3.273025 2.402177 3.219501 22 C 1.744329 5.042307 4.700604 2.906753 3.875365 23 C 1.715912 6.063436 7.091481 4.511564 5.438197 24 C 2.544903 6.217057 6.698501 4.942609 5.918346 25 C 3.991265 7.245463 7.752227 6.396093 7.374557 26 C 4.710633 8.115995 9.087003 7.369070 8.333690 27 C 6.084305 9.204558 10.130040 8.698925 9.670231 28 C 6.771846 9.514505 10.021810 9.166200 10.145848 29 C 6.299675 8.790228 8.834023 8.411508 9.381958 30 C 4.983756 7.644023 7.621976 7.028217 7.998078 31 C 8.202167 10.775380 11.278853 10.592573 11.572157 32 H 7.343927 6.962235 5.486165 4.580630 3.628359 33 H 7.404247 7.239270 2.698344 4.914016 4.560561 34 H 3.022842 2.588267 4.469084 2.447070 2.850890 35 H 6.247376 2.680201 4.492994 6.022490 6.399673 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671227 8.125254 5.281361 6.152030 38 H 4.437069 8.114430 9.422849 7.231054 8.163049 39 H 6.782660 9.960899 11.144149 9.495265 10.453880 40 H 7.123322 9.272111 8.975378 9.023989 9.976788 41 H 4.913297 7.227393 6.696763 6.570994 7.513783 42 H 5.279099 6.486497 2.222167 3.351135 3.507649 43 H 4.676415 6.979386 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235673 13.658458 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206264 14.606276 13 C 3.609320 2.432028 1.453021 4.882707 12.303773 14 C 4.483345 2.898640 2.443800 3.775277 11.366481 15 C 4.980078 3.824382 3.323741 3.617464 10.991847 16 C 5.603724 4.330734 4.245943 4.051066 11.169159 17 C 6.216199 5.305012 5.188443 4.849298 11.420411 18 C 6.505450 5.979311 5.563672 5.113692 11.275406 19 C 5.742622 5.452286 4.777916 5.061768 11.472105 20 C 4.829474 4.354597 3.568259 4.541836 11.492214 21 C 5.804795 4.367164 3.777133 2.407461 9.941464 22 C 7.095818 5.406796 5.046638 1.298538 8.870039 23 C 9.184215 7.243487 7.166782 2.301763 7.770744 24 C 9.314498 7.569954 7.249920 1.377109 6.862206 25 C 10.647263 8.982171 8.575228 2.457228 5.387853 26 C 11.821388 10.040875 9.745071 3.741904 4.827104 27 C 13.057289 11.340518 10.975689 4.876792 3.506118 28 C 13.242119 11.693248 11.177447 5.071496 2.591436 29 C 12.212572 10.805530 10.180401 4.217098 3.508166 30 C 10.884719 9.434447 8.843251 2.833003 4.829711 31 C 14.602452 13.098037 12.545066 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522016 34 H 5.889413 4.294803 4.493373 4.148692 11.268020 35 H 7.551655 7.062984 6.644054 5.529812 11.009349 36 H 6.067868 4.913155 4.058844 2.554948 9.686202 37 H 10.035475 8.012590 8.053842 3.344276 7.738805 38 H 11.857954 9.953872 9.800533 4.101632 5.628009 39 H 13.965014 12.177802 11.881995 5.842637 3.485584 40 H 12.535096 11.281362 10.550636 4.846352 3.489158 41 H 10.109796 8.807365 8.109435 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109483 43 H 4.152503 2.770318 2.082225 5.049824 12.329934 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748502 4.147522 2.688463 1.558145 0.000000 16 C 5.153484 5.059483 3.900182 2.590438 1.483726 17 C 5.908323 5.761678 4.991183 3.821418 2.455346 18 C 6.492110 5.910995 5.304213 4.363910 2.818570 19 C 5.941254 4.987333 4.491116 3.864087 2.422902 20 C 4.984034 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619495 2.689105 23 C 8.498932 8.396915 6.063805 4.791496 4.901588 24 C 8.812061 8.385776 6.017399 4.834620 4.750665 25 C 10.215645 9.658085 7.288918 6.184713 5.986742 26 C 11.294783 10.882614 8.483287 7.339633 7.202428 27 C 12.588225 12.072725 9.678471 8.584249 8.376417 28 C 12.910126 12.179155 9.842129 8.843020 8.525794 29 C 11.985290 11.105001 8.839459 7.917173 7.532837 30 C 10.620929 9.802408 7.515893 6.549923 6.205110 31 C 14.307711 13.514890 11.197314 10.235470 9.882682 32 H 1.080469 3.133793 4.463158 4.899208 5.536042 33 H 3.147857 1.079836 2.883739 4.047590 4.417641 34 H 5.199853 5.465488 4.172769 2.767811 2.221938 35 H 7.560444 6.962909 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261956 9.314099 7.004431 5.732027 5.879288 38 H 11.216932 11.001124 8.601443 7.405142 7.374349 39 H 13.435905 13.013459 10.601827 9.482850 9.313175 40 H 12.418661 11.381290 9.209836 8.389561 7.931416 41 H 9.949247 8.987079 6.786388 5.912696 5.499335 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647741 22 C 3.128120 4.172698 4.686529 4.607343 3.886697 23 C 4.790080 5.656428 6.386693 6.666194 6.162328 24 C 4.884359 5.635026 6.061656 6.220485 5.790628 25 C 6.137214 6.716028 6.954540 7.133709 6.849804 26 C 7.198878 7.755527 8.104088 8.401481 8.147728 27 C 8.404920 8.860940 9.076041 9.369872 9.205000 28 C 8.695288 9.062503 9.054506 9.247613 9.157031 29 C 7.845658 8.196699 8.046582 8.117284 8.028822 30 C 6.539367 6.989595 6.936502 6.983315 6.796678 31 C 10.057131 10.353645 10.262087 10.457758 10.434405 32 H 5.712752 6.406058 7.117410 6.712056 5.849986 33 H 5.494581 6.094568 5.990105 4.894995 3.895451 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720656 37 H 5.621160 6.436067 7.254275 7.636086 7.173249 38 H 7.241256 7.862669 8.394010 8.766162 8.459466 39 H 9.260093 9.711655 9.997699 10.355017 10.196834 40 H 8.343257 8.613522 8.285570 8.266334 8.245372 41 H 5.996333 6.431480 6.234529 6.137919 5.939558 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350287 9.046748 9.484215 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787374 34 H 2.967342 3.102827 4.351219 4.743591 6.085916 35 H 4.877096 5.313051 6.774163 6.362223 7.073199 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206895 7.346002 43 H 3.050945 4.061719 6.028475 6.063868 7.327123 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932466 13.255537 13.655723 12.788382 11.412774 33 H 11.072759 12.192600 12.176362 11.025968 9.778859 34 H 7.005842 8.283800 8.744241 8.033594 6.708510 35 H 8.162861 9.021115 8.927820 7.947483 6.962982 36 H 6.255246 7.311949 7.287599 6.188085 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728032 9.736736 8.631449 7.368797 43 H 8.446364 9.647115 9.872868 8.940229 7.632276 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162532 0.000000 34 H 10.136856 5.622684 6.053742 0.000000 35 H 10.050425 8.158382 6.985641 4.186687 0.000000 36 H 8.601267 6.922394 4.898858 3.975929 5.121000 37 H 6.633199 9.729434 9.759407 5.055981 7.586248 38 H 4.580810 11.775666 11.291999 6.888576 8.508583 39 H 2.671459 14.060662 13.174306 9.059518 9.920903 40 H 2.672927 13.270474 11.201640 8.650029 8.128298 41 H 4.597318 10.792739 8.889353 6.311405 6.307655 42 H 11.037767 5.196471 2.577768 4.780638 6.213937 43 H 11.225331 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293530 0.000000 41 H 4.081672 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872164 10.704135 8.879264 43 H 3.184679 6.905695 8.509030 10.529497 9.356932 41 42 43 41 H 0.000000 42 H 6.531920 0.000000 43 H 6.980889 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183536 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431703568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000028 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2082 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2866 1862. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000593 0.000000176 -0.000000247 2 9 0.000000382 0.000001222 -0.000000160 3 9 0.000000900 -0.000000248 0.000000236 4 8 -0.000000483 -0.000000095 -0.000000034 5 1 -0.000000395 -0.000000221 -0.000000193 6 7 0.000000210 -0.000000580 0.000000287 7 7 -0.000000220 -0.000000346 -0.000000014 8 7 0.000000236 -0.000000405 0.000000441 9 7 -0.000000035 -0.000000117 -0.000000109 10 7 0.000000030 0.000000051 -0.000000012 11 6 -0.000000034 -0.000000298 -0.000000214 12 6 0.000000358 -0.000000511 0.000000078 13 6 -0.000000013 -0.000000576 0.000000049 14 6 -0.000000050 -0.000000178 0.000000117 15 6 0.000000193 0.000000074 0.000000049 16 6 0.000000114 0.000000504 -0.000000075 17 6 0.000000339 0.000000782 -0.000000047 18 6 0.000000720 0.000000752 0.000000072 19 6 0.000000827 0.000000358 0.000000186 20 6 0.000000647 0.000000047 0.000000185 21 6 0.000000021 -0.000000220 0.000000163 22 6 -0.000000283 -0.000000020 -0.000000044 23 6 -0.000000737 0.000000109 -0.000000233 24 6 -0.000000397 0.000000123 -0.000000127 25 6 -0.000000356 0.000000037 -0.000000085 26 6 -0.000000591 0.000000198 -0.000000114 27 6 -0.000000475 0.000000194 -0.000000208 28 6 -0.000000118 0.000000100 -0.000000058 29 6 0.000000092 -0.000000128 0.000000054 30 6 0.000000020 0.000000029 0.000000074 31 6 -0.000000106 0.000000026 -0.000000118 32 1 -0.000000208 -0.000000190 -0.000000015 33 1 0.000000649 -0.000000690 0.000000339 34 1 -0.000000171 0.000000565 -0.000000183 35 1 0.000000977 0.000000919 0.000000021 36 1 0.000000264 -0.000000394 0.000000146 37 1 -0.000000963 0.000000249 -0.000000285 38 1 -0.000000866 0.000000246 -0.000000298 39 1 -0.000000734 0.000000269 -0.000000262 40 1 0.000000422 -0.000000160 0.000000148 41 1 0.000000281 -0.000000153 0.000000109 42 1 0.000000340 -0.000000671 0.000000252 43 1 -0.000000194 -0.000000828 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000381 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 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.68D-11 DEPred=-9.67D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.95025685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65925 0.34075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 -0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 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-0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000016 0.000004 NO Predicted change in Energy=-4.492002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674409 5.298335 7.287579 2 9 0 -1.138054 7.910587 3.752464 3 9 0 3.818694 9.714058 3.890301 4 8 0 3.131786 5.688421 4.876424 5 1 0 3.392931 5.428575 3.966930 6 7 0 5.362009 7.361400 0.982707 7 7 0 4.546651 5.968694 2.548574 8 7 0 5.013006 7.103282 3.124369 9 7 0 2.002963 7.549959 8.467924 10 7 0 -0.396929 9.351699 15.462542 11 6 0 4.776055 6.175414 1.265687 12 6 0 5.488617 7.918869 2.171549 13 6 0 4.923093 7.276430 4.564232 14 6 0 3.513661 7.003139 5.051568 15 6 0 2.371908 8.053206 4.904680 16 6 0 1.031609 7.535117 4.535053 17 6 0 0.075978 8.370240 4.094174 18 6 0 0.272281 9.802965 4.216021 19 6 0 1.549433 10.217250 4.189905 20 6 0 2.586974 9.407347 4.364588 21 6 0 3.010207 7.632042 6.282842 22 6 0 2.259036 6.940581 7.350210 23 6 0 1.041812 5.497516 8.870140 24 6 0 1.310584 6.747816 9.347473 25 6 0 0.937083 7.290388 10.666672 26 6 0 0.276721 6.508463 11.620260 27 6 0 -0.068627 7.033702 12.852567 28 6 0 0.244930 8.362047 13.155130 29 6 0 0.905560 9.152205 12.211242 30 6 0 1.246209 8.617255 10.980713 31 6 0 -0.110359 8.910288 14.432083 32 1 0 4.511041 5.444711 0.515184 33 1 0 5.902960 8.892660 2.386248 34 1 0 0.828069 6.477932 4.636199 35 1 0 -0.575455 10.420224 4.506571 36 1 0 3.610377 8.438045 6.691617 37 1 0 0.516732 4.688297 9.354596 38 1 0 0.028913 5.475497 11.404439 39 1 0 -0.579919 6.420419 13.585468 40 1 0 1.148370 10.182077 12.446461 41 1 0 1.757892 9.222413 10.243104 42 1 0 5.251694 8.282827 4.804688 43 1 0 5.584094 6.553603 5.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218318 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844254 4.942959 4.201195 0.000000 5 H 3.741255 5.170706 4.307263 0.981273 0.000000 6 N 7.589864 7.086888 4.046100 4.788924 4.064317 7 N 5.581874 6.126677 4.044491 2.738482 1.906445 8 N 5.633505 6.235527 2.971395 2.934369 2.477740 9 N 2.563391 5.677288 5.379111 4.199814 5.166356 10 N 9.356828 11.821675 12.321507 11.744672 12.724112 11 C 6.830275 6.646170 4.508564 3.997275 3.125303 12 C 6.898488 6.812645 2.994237 4.224441 3.717104 13 C 4.677972 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968258 16 C 3.604550 2.336849 3.596016 2.817368 3.214985 17 C 4.710563 1.342356 3.981876 4.140294 4.435286 18 C 5.629575 2.405208 3.562448 5.053946 5.379200 19 C 5.814372 3.568562 2.343610 4.846178 5.136109 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042312 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438197 24 C 2.544903 6.217073 6.698502 4.942608 5.918345 25 C 3.991265 7.245489 7.752229 6.396091 7.374556 26 C 4.710633 8.116018 9.087006 7.369069 8.333689 27 C 6.084305 9.204589 10.130043 8.698924 9.670230 28 C 6.771846 9.514546 10.021815 9.166198 10.145846 29 C 6.299675 8.790273 8.834030 8.411506 9.381957 30 C 4.983756 7.644061 7.621981 7.028215 7.998078 31 C 8.202167 10.775426 11.278859 10.592570 11.572156 32 H 7.343925 6.962242 5.486173 4.580629 3.628358 33 H 7.404246 7.239261 2.698340 4.914014 4.560558 34 H 3.022838 2.588267 4.469084 2.447069 2.850893 35 H 6.247370 2.680201 4.492994 6.022490 6.399677 36 H 3.736432 5.609317 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114443 9.422850 7.231053 8.163048 39 H 6.782660 9.960928 11.144152 9.495263 10.453878 40 H 7.123322 9.272162 8.975385 9.023987 9.976787 41 H 4.913297 7.227433 6.696769 6.570992 7.513782 42 H 5.279101 6.486496 2.222165 3.351135 3.507649 43 H 4.676418 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235669 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606271 13 C 3.609320 2.432028 1.453021 4.882703 12.303761 14 C 4.483344 2.898642 2.443800 3.775276 11.366478 15 C 4.980078 3.824387 3.323743 3.617469 10.991860 16 C 5.603723 4.330739 4.245943 4.051077 11.169185 17 C 6.216198 5.305019 5.188445 4.849311 11.420450 18 C 6.505451 5.979319 5.563674 5.113704 11.275448 19 C 5.742624 5.452294 4.777918 5.061776 11.472134 20 C 4.829476 4.354604 3.568262 4.541841 11.492230 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575225 2.457228 5.387853 26 C 11.821387 10.040873 9.745069 3.741904 4.827104 27 C 13.057288 11.340516 10.975685 4.876792 3.506118 28 C 13.242118 11.693245 11.177442 5.071496 2.591436 29 C 12.212572 10.805528 10.180395 4.217098 3.508166 30 C 10.884719 9.434445 8.843247 2.833003 4.829710 31 C 14.602451 13.098034 12.545060 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348443 14.522010 34 H 5.889409 4.294806 4.493372 4.148702 11.268046 35 H 7.551655 7.062991 6.644056 5.529826 11.009401 36 H 6.067869 4.913156 4.058844 2.554945 9.686196 37 H 10.035473 8.012590 8.053841 3.344276 7.738805 38 H 11.857953 9.953871 9.800532 4.101632 5.628009 39 H 13.965012 12.177800 11.881991 5.842637 3.485584 40 H 12.535096 11.281360 10.550630 4.846352 3.489158 41 H 10.109796 8.807364 8.109431 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950823 12.109471 43 H 4.152504 2.770316 2.082224 5.049816 12.329911 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558145 0.000000 16 C 5.153487 5.059480 3.900182 2.590438 1.483725 17 C 5.908327 5.761674 4.991182 3.821418 2.455346 18 C 6.492117 5.910993 5.304214 4.363910 2.818570 19 C 5.941261 4.987332 4.491116 3.864086 2.422902 20 C 4.984041 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498931 8.396913 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017395 4.834619 4.750669 25 C 10.215645 9.658083 7.288912 6.184712 5.986749 26 C 11.294783 10.882612 8.483282 7.339632 7.202433 27 C 12.588224 12.072722 9.678464 8.584247 8.376425 28 C 12.910125 12.179151 9.842119 8.843018 8.525805 29 C 11.985291 11.104997 8.839449 7.917172 7.532849 30 C 10.620929 9.802405 7.515884 6.549921 6.205120 31 C 14.307710 13.514886 11.197304 10.235468 9.882694 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883740 4.047588 4.417637 34 H 5.199853 5.465483 4.172769 2.767811 2.221938 35 H 7.560450 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732027 5.879289 38 H 11.216931 11.001122 8.601441 7.405142 7.374352 39 H 13.435904 13.013456 10.601821 9.482849 9.313182 40 H 12.418662 11.381286 9.209824 8.389559 7.931431 41 H 9.949248 8.987076 6.786379 5.912694 5.499348 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632842 2.647740 22 C 3.128123 4.172701 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386696 6.666196 6.162329 24 C 4.884368 5.635039 6.061667 6.220493 5.790632 25 C 6.137229 6.716048 6.954560 7.133723 6.849811 26 C 7.198891 7.755545 8.104105 8.401492 8.147734 27 C 8.404937 8.860964 9.076065 9.369888 9.205009 28 C 8.695310 9.062535 9.054539 9.247636 9.157044 29 C 7.845682 8.196735 8.046619 8.117311 8.028837 30 C 6.539389 6.989626 6.936534 6.983337 6.796691 31 C 10.057156 10.353682 10.262125 10.457785 10.434420 32 H 5.712757 6.406066 7.117420 6.712066 5.849994 33 H 5.494575 6.094560 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436071 7.254278 7.636087 7.173250 38 H 7.241263 7.862679 8.394019 8.766168 8.459469 39 H 9.260108 9.711677 9.997720 10.355032 10.196842 40 H 8.343285 8.613563 8.285614 8.266366 8.245390 41 H 5.996357 6.431514 6.234565 6.137945 5.939573 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046747 9.484216 10.919359 33 H 5.014042 6.459854 8.786275 8.610977 9.787371 34 H 2.967344 3.102831 4.351225 4.743602 6.085932 35 H 4.877096 5.313053 6.774167 6.362237 7.073223 36 H 1.084869 2.121854 4.471040 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206892 7.345996 43 H 3.050944 4.061717 6.028472 6.063861 7.327111 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788385 11.412776 33 H 11.072756 12.192596 12.176358 11.025963 9.778855 34 H 7.005856 8.283818 8.744263 8.033617 6.708532 35 H 8.162882 9.021144 8.927861 7.947529 6.963021 36 H 6.255244 7.311946 7.287594 6.188079 4.900791 37 H 2.916135 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622688 9.728025 9.736727 8.631439 7.368788 43 H 8.446354 9.647101 9.872850 8.940209 7.632258 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136880 5.622686 6.053736 0.000000 35 H 10.050473 8.158391 6.985634 4.186687 0.000000 36 H 8.601262 6.922396 4.898858 3.975930 5.121001 37 H 6.633199 9.729433 9.759406 5.055986 7.586252 38 H 4.580810 11.775665 11.291997 6.888584 8.508593 39 H 2.671459 14.060662 13.174302 9.059534 9.920930 40 H 2.672927 13.270478 11.201634 8.650056 8.128354 41 H 4.597318 10.792743 8.889348 6.311428 6.307699 42 H 11.037756 5.196472 2.577770 4.780638 6.213936 43 H 11.225309 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872162 10.704129 8.879252 43 H 3.184677 6.905693 8.509024 10.529485 9.356908 41 42 43 41 H 0.000000 42 H 6.531910 0.000000 43 H 6.980870 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183528 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426315295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000013 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2829 101. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000668 0.000000080 -0.000000159 2 9 0.000000327 0.000001188 -0.000000139 3 9 0.000000728 -0.000000260 0.000000273 4 8 -0.000000402 -0.000000138 -0.000000109 5 1 -0.000000456 -0.000000110 -0.000000076 6 7 0.000000313 -0.000000370 0.000000130 7 7 -0.000000193 -0.000000237 0.000000028 8 7 0.000000118 -0.000000560 0.000000012 9 7 -0.000000150 -0.000000020 0.000000028 10 7 -0.000000085 0.000000110 0.000000017 11 6 -0.000000138 -0.000000371 0.000000145 12 6 0.000000386 -0.000000591 0.000000347 13 6 0.000000093 -0.000000598 0.000000100 14 6 -0.000000051 -0.000000287 0.000000025 15 6 0.000000354 0.000000199 0.000000030 16 6 0.000000094 0.000000498 -0.000000098 17 6 0.000000272 0.000000817 -0.000000093 18 6 0.000000845 0.000000745 0.000000072 19 6 0.000000994 0.000000285 0.000000203 20 6 0.000000573 0.000000163 0.000000092 21 6 0.000000079 -0.000000165 0.000000046 22 6 -0.000000198 -0.000000095 -0.000000054 23 6 -0.000000689 0.000000180 -0.000000221 24 6 -0.000000382 -0.000000018 -0.000000138 25 6 -0.000000282 0.000000053 -0.000000107 26 6 -0.000000580 0.000000152 -0.000000157 27 6 -0.000000491 0.000000264 -0.000000135 28 6 -0.000000195 0.000000080 0.000000006 29 6 0.000000052 -0.000000085 0.000000108 30 6 0.000000052 -0.000000033 0.000000036 31 6 0.000000022 -0.000000042 -0.000000223 32 1 -0.000000254 -0.000000171 -0.000000061 33 1 0.000000658 -0.000000722 0.000000313 34 1 -0.000000186 0.000000488 -0.000000156 35 1 0.000000919 0.000000959 0.000000071 36 1 0.000000250 -0.000000389 0.000000156 37 1 -0.000000946 0.000000294 -0.000000331 38 1 -0.000000835 0.000000243 -0.000000286 39 1 -0.000000706 0.000000261 -0.000000277 40 1 0.000000374 -0.000000144 0.000000112 41 1 0.000000256 -0.000000138 0.000000090 42 1 0.000000321 -0.000000708 0.000000242 43 1 -0.000000193 -0.000000808 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001188 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000056 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.86D-11 DEPred=-4.49D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-7.75124488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27691 0.72309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 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-0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.166498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674424 5.298329 7.287584 2 9 0 -1.138054 7.910595 3.752484 3 9 0 3.818698 9.714056 3.890302 4 8 0 3.131787 5.688418 4.876422 5 1 0 3.392926 5.428574 3.966926 6 7 0 5.362000 7.361404 0.982700 7 7 0 4.546640 5.968697 2.548566 8 7 0 5.013003 7.103280 3.124363 9 7 0 2.002970 7.549956 8.467925 10 7 0 -0.396956 9.351709 15.462528 11 6 0 4.776040 6.175419 1.265678 12 6 0 5.488615 7.918868 2.171543 13 6 0 4.923096 7.276425 4.564227 14 6 0 3.513665 7.003135 5.051567 15 6 0 2.371914 8.053205 4.904686 16 6 0 1.031612 7.535120 4.535063 17 6 0 0.075981 8.370245 4.094190 18 6 0 0.272288 9.802970 4.216038 19 6 0 1.549440 10.217251 4.189917 20 6 0 2.586980 9.407346 4.364594 21 6 0 3.010217 7.632037 6.282844 22 6 0 2.259047 6.940576 7.350212 23 6 0 1.041825 5.497511 8.870144 24 6 0 1.310592 6.747813 9.347475 25 6 0 0.937086 7.290386 10.666671 26 6 0 0.276728 6.508460 11.620261 27 6 0 -0.068628 7.033703 12.852564 28 6 0 0.244918 8.362051 13.155123 29 6 0 0.905545 9.152210 12.211233 30 6 0 1.246201 8.617257 10.980707 31 6 0 -0.110379 8.910296 14.432072 32 1 0 4.511019 5.444720 0.515174 33 1 0 5.902964 8.892656 2.386244 34 1 0 0.828070 6.477935 4.636209 35 1 0 -0.575445 10.420230 4.506593 36 1 0 3.610390 8.438038 6.691618 37 1 0 0.516747 4.688291 9.354601 38 1 0 0.028928 5.475492 11.404444 39 1 0 -0.579917 6.420418 13.585468 40 1 0 1.148346 10.182085 12.446448 41 1 0 1.757881 9.222416 10.243097 42 1 0 5.251700 8.282821 4.804684 43 1 0 5.584097 6.553595 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307262 0.981273 0.000000 6 N 7.589865 7.086890 4.046097 4.788925 4.064318 7 N 5.581873 6.126674 4.044486 2.738482 1.906445 8 N 5.633504 6.235527 2.971393 2.934369 2.477741 9 N 2.563391 5.677277 5.379110 4.199815 5.166356 10 N 9.356828 11.821639 12.321503 11.744674 12.724113 11 C 6.830275 6.646168 4.508559 3.997276 3.125303 12 C 6.898489 6.812649 2.994237 4.224443 3.717105 13 C 4.677970 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968256 16 C 3.604554 2.336849 3.596016 2.817369 3.214983 17 C 4.710569 1.342356 3.981876 4.140294 4.435284 18 C 5.629580 2.405208 3.562448 5.053947 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042308 4.700604 2.906753 3.875366 23 C 1.715912 6.063439 7.091481 4.511563 5.438197 24 C 2.544903 6.217061 6.698502 4.942608 5.918345 25 C 3.991265 7.245470 7.752228 6.396092 7.374556 26 C 4.710633 8.116002 9.087005 7.369070 8.333690 27 C 6.084305 9.204568 10.130041 8.698924 9.670231 28 C 6.771846 9.514517 10.021813 9.166200 10.145847 29 C 6.299675 8.790241 8.834026 8.411507 9.381958 30 C 4.983756 7.644034 7.621978 7.028216 7.998078 31 C 8.202167 10.775393 11.278856 10.592572 11.572157 32 H 7.343925 6.962237 5.486167 4.580629 3.628358 33 H 7.404247 7.239268 2.698342 4.914016 4.560560 34 H 3.022842 2.588267 4.469084 2.447070 2.850892 35 H 6.247375 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671231 8.125254 5.281361 6.152030 38 H 4.437069 8.114435 9.422850 7.231053 8.163048 39 H 6.782660 9.960909 11.144151 9.495264 10.453879 40 H 7.123322 9.272125 8.975381 9.023989 9.976788 41 H 4.913297 7.227404 6.696766 6.570993 7.513783 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483344 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617465 10.991851 16 C 5.603723 4.330736 4.245943 4.051069 11.169167 17 C 6.216199 5.305014 5.188444 4.849301 11.420423 18 C 6.505450 5.979314 5.563673 5.113695 11.275418 19 C 5.742623 5.452289 4.777917 5.061769 11.472113 20 C 4.829474 4.354599 3.568260 4.541838 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040874 9.745070 3.741904 4.827104 27 C 13.057288 11.340517 10.975688 4.876792 3.506118 28 C 13.242119 11.693247 11.177446 5.071496 2.591436 29 C 12.212572 10.805529 10.180399 4.217098 3.508166 30 C 10.884719 9.434446 8.843250 2.833003 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889411 4.294804 4.493373 4.148695 11.268028 35 H 7.551655 7.062986 6.644055 5.529815 11.009365 36 H 6.067868 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012590 8.053842 3.344276 7.738805 38 H 11.857953 9.953871 9.800533 4.101632 5.628009 39 H 13.965013 12.177801 11.881994 5.842637 3.485584 40 H 12.535096 11.281362 10.550634 4.846352 3.489157 41 H 10.109797 8.807365 8.109435 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109479 43 H 4.152504 2.770318 2.082225 5.049822 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558145 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483726 17 C 5.908324 5.761677 4.991183 3.821418 2.455346 18 C 6.492113 5.910995 5.304213 4.363910 2.818570 19 C 5.941256 4.987333 4.491116 3.864086 2.422902 20 C 4.984036 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986744 26 C 11.294782 10.882614 8.483285 7.339632 7.202430 27 C 12.588224 12.072724 9.678469 8.584248 8.376420 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985290 11.105000 8.839456 7.917173 7.532840 30 C 10.620929 9.802407 7.515891 6.549923 6.205113 31 C 14.307710 13.514889 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883739 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560446 6.962908 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879289 38 H 11.216931 11.001123 8.601442 7.405142 7.374350 39 H 13.435904 13.013458 10.601825 9.482849 9.313178 40 H 12.418662 11.381290 9.209833 8.389560 7.931421 41 H 9.949247 8.987079 6.786386 5.912695 5.499339 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886697 23 C 4.790082 5.656430 6.386695 6.666195 6.162329 24 C 4.884362 5.635029 6.061659 6.220487 5.790629 25 C 6.137218 6.716034 6.954545 7.133713 6.849806 26 C 7.198882 7.755533 8.104093 8.401484 8.147730 27 C 8.404926 8.860947 9.076048 9.369877 9.205003 28 C 8.695294 9.062512 9.054515 9.247620 9.157035 29 C 7.845665 8.196709 8.046592 8.117292 8.028827 30 C 6.539373 6.989603 6.936510 6.983321 6.796682 31 C 10.057138 10.353656 10.262098 10.457766 10.434410 32 H 5.712753 6.406061 7.117413 6.712059 5.849989 33 H 5.494579 6.094566 5.990103 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720656 37 H 5.621162 6.436069 7.254277 7.636087 7.173250 38 H 7.241259 7.862672 8.394014 8.766164 8.459467 39 H 9.260097 9.711662 9.997706 10.355022 10.196837 40 H 8.343265 8.613533 8.285582 8.266343 8.245378 41 H 5.996339 6.431488 6.234538 6.137926 5.939562 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787374 34 H 2.967343 3.102828 4.351222 4.743595 6.085921 35 H 4.877096 5.313051 6.774165 6.362227 7.073206 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050945 4.061718 6.028473 6.063866 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072759 12.192599 12.176362 11.025968 9.778859 34 H 7.005847 8.283806 8.744247 8.033601 6.708516 35 H 8.162868 9.021124 8.927831 7.947496 6.962993 36 H 6.255245 7.311948 7.287597 6.188083 4.900795 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728030 9.736734 8.631447 7.368795 43 H 8.446360 9.647111 9.872862 8.940223 7.632271 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136863 5.622684 6.053740 0.000000 35 H 10.050439 8.158385 6.985639 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121000 37 H 6.633199 9.729433 9.759407 5.055984 7.586250 38 H 4.580809 11.775665 11.291999 6.888579 8.508587 39 H 2.671459 14.060661 13.174305 9.059524 9.920911 40 H 2.672927 13.270475 11.201639 8.650037 8.128313 41 H 4.597317 10.792740 8.889352 6.311412 6.307666 42 H 11.037763 5.196472 2.577769 4.780638 6.213936 43 H 11.225324 4.789994 3.559140 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497802 6.335630 4.948827 4.293529 0.000000 41 H 4.081671 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872163 10.704133 8.879261 43 H 3.184678 6.905694 8.509028 10.529493 9.356925 41 42 43 41 H 0.000000 42 H 6.531917 0.000000 43 H 6.980884 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430331582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000009 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2580 1436. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3221 3096. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000673 0.000000139 -0.000000208 2 9 0.000000302 0.000001170 -0.000000190 3 9 0.000000788 -0.000000232 0.000000285 4 8 -0.000000427 -0.000000112 -0.000000057 5 1 -0.000000411 -0.000000150 -0.000000123 6 7 0.000000292 -0.000000469 0.000000246 7 7 -0.000000179 -0.000000376 -0.000000001 8 7 0.000000109 -0.000000459 0.000000176 9 7 -0.000000080 -0.000000097 -0.000000032 10 7 0.000000030 0.000000038 -0.000000027 11 6 -0.000000008 -0.000000297 0.000000027 12 6 0.000000321 -0.000000546 0.000000129 13 6 0.000000022 -0.000000607 0.000000133 14 6 -0.000000072 -0.000000221 0.000000065 15 6 0.000000241 0.000000145 0.000000042 16 6 0.000000100 0.000000515 -0.000000068 17 6 0.000000394 0.000000809 -0.000000052 18 6 0.000000786 0.000000711 0.000000043 19 6 0.000000911 0.000000355 0.000000165 20 6 0.000000636 0.000000067 0.000000168 21 6 0.000000056 -0.000000193 0.000000080 22 6 -0.000000208 -0.000000044 -0.000000046 23 6 -0.000000722 0.000000163 -0.000000220 24 6 -0.000000388 0.000000055 -0.000000107 25 6 -0.000000319 0.000000057 -0.000000117 26 6 -0.000000607 0.000000171 -0.000000216 27 6 -0.000000527 0.000000123 -0.000000194 28 6 -0.000000132 0.000000052 -0.000000062 29 6 0.000000175 -0.000000045 0.000000008 30 6 0.000000059 -0.000000055 0.000000011 31 6 -0.000000130 0.000000118 0.000000065 32 1 -0.000000208 -0.000000181 -0.000000021 33 1 0.000000626 -0.000000705 0.000000326 34 1 -0.000000173 0.000000535 -0.000000166 35 1 0.000000933 0.000000964 0.000000038 36 1 0.000000242 -0.000000398 0.000000137 37 1 -0.000000968 0.000000273 -0.000000314 38 1 -0.000000881 0.000000258 -0.000000300 39 1 -0.000000739 0.000000257 -0.000000246 40 1 0.000000423 -0.000000132 0.000000154 41 1 0.000000267 -0.000000146 0.000000106 42 1 0.000000324 -0.000000691 0.000000238 43 1 -0.000000186 -0.000000815 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001170 RMS 0.000000377 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 0.000000048 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.36D-12 DEPred=-1.17D-11 R=-1.17D-01 Trust test=-1.17D-01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.47357590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50262 0.49738 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 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 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=-4.659161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674419 5.298331 7.287582 2 9 0 -1.138054 7.910592 3.752477 3 9 0 3.818696 9.714057 3.890301 4 8 0 3.131786 5.688419 4.876423 5 1 0 3.392928 5.428575 3.966927 6 7 0 5.362004 7.361402 0.982703 7 7 0 4.546644 5.968696 2.548569 8 7 0 5.013004 7.103281 3.124365 9 7 0 2.002967 7.549957 8.467925 10 7 0 -0.396947 9.351705 15.462533 11 6 0 4.776046 6.175417 1.265682 12 6 0 5.488616 7.918868 2.171545 13 6 0 4.923095 7.276427 4.564229 14 6 0 3.513663 7.003137 5.051567 15 6 0 2.371911 8.053206 4.904683 16 6 0 1.031611 7.535119 4.535059 17 6 0 0.075979 8.370243 4.094184 18 6 0 0.272285 9.802968 4.216031 19 6 0 1.549437 10.217251 4.189912 20 6 0 2.586977 9.407346 4.364592 21 6 0 3.010213 7.632039 6.282843 22 6 0 2.259043 6.940578 7.350211 23 6 0 1.041820 5.497513 8.870143 24 6 0 1.310589 6.747814 9.347474 25 6 0 0.937085 7.290387 10.666671 26 6 0 0.276725 6.508461 11.620260 27 6 0 -0.068628 7.033703 12.852565 28 6 0 0.244923 8.362050 13.155126 29 6 0 0.905552 9.152208 12.211237 30 6 0 1.246205 8.617256 10.980710 31 6 0 -0.110372 8.910293 14.432076 32 1 0 4.511028 5.444716 0.515178 33 1 0 5.902963 8.892658 2.386246 34 1 0 0.828069 6.477934 4.636205 35 1 0 -0.575449 10.420228 4.506584 36 1 0 3.610385 8.438041 6.691618 37 1 0 0.516742 4.688293 9.354599 38 1 0 0.028921 5.475494 11.404441 39 1 0 -0.579919 6.420419 13.585467 40 1 0 1.148356 10.182081 12.446454 41 1 0 1.757886 9.222415 10.243100 42 1 0 5.251698 8.282824 4.804686 43 1 0 5.584096 6.553598 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307262 0.981273 0.000000 6 N 7.589865 7.086890 4.046098 4.788925 4.064318 7 N 5.581873 6.126675 4.044488 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677281 5.379111 4.199814 5.166356 10 N 9.356828 11.821653 12.321505 11.744673 12.724113 11 C 6.830275 6.646169 4.508561 3.997276 3.125303 12 C 6.898489 6.812648 2.994237 4.224442 3.717105 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817369 3.214984 17 C 4.710567 1.342356 3.981876 4.140294 4.435285 18 C 5.629578 2.405208 3.562448 5.053947 5.379199 19 C 5.814374 3.568562 2.343610 4.846178 5.136107 20 C 5.124514 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700604 2.906752 3.875366 23 C 1.715912 6.063440 7.091481 4.511563 5.438196 24 C 2.544903 6.217066 6.698502 4.942608 5.918345 25 C 3.991265 7.245478 7.752229 6.396092 7.374556 26 C 4.710633 8.116008 9.087005 7.369069 8.333689 27 C 6.084305 9.204576 10.130042 8.698924 9.670231 28 C 6.771846 9.514529 10.021814 9.166199 10.145847 29 C 6.299675 8.790253 8.834028 8.411507 9.381957 30 C 4.983756 7.644045 7.621980 7.028216 7.998078 31 C 8.202167 10.775406 11.278857 10.592571 11.572156 32 H 7.343925 6.962239 5.486169 4.580629 3.628358 33 H 7.404247 7.239266 2.698342 4.914015 4.560560 34 H 3.022841 2.588267 4.469084 2.447070 2.850892 35 H 6.247374 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671232 8.125254 5.281361 6.152030 38 H 4.437069 8.114437 9.422850 7.231053 8.163048 39 H 6.782660 9.960916 11.144151 9.495264 10.453879 40 H 7.123322 9.272140 8.975383 9.023988 9.976788 41 H 4.913297 7.227416 6.696768 6.570993 7.513782 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980078 3.824385 3.323742 3.617467 10.991854 16 C 5.603724 4.330737 4.245944 4.051072 11.169174 17 C 6.216199 5.305016 5.188445 4.849305 11.420433 18 C 6.505451 5.979316 5.563674 5.113699 11.275430 19 C 5.742624 5.452291 4.777917 5.061772 11.472121 20 C 4.829475 4.354601 3.568261 4.541839 11.492224 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821387 10.040873 9.745070 3.741904 4.827104 27 C 13.057288 11.340516 10.975687 4.876792 3.506118 28 C 13.242119 11.693246 11.177444 5.071496 2.591436 29 C 12.212572 10.805529 10.180398 4.217098 3.508166 30 C 10.884719 9.434446 8.843249 2.833003 4.829710 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889411 4.294805 4.493373 4.148698 11.268034 35 H 7.551656 7.062988 6.644056 5.529819 11.009379 36 H 6.067869 4.913156 4.058844 2.554946 9.686199 37 H 10.035474 8.012590 8.053841 3.344276 7.738805 38 H 11.857953 9.953871 9.800532 4.101632 5.628009 39 H 13.965012 12.177801 11.881993 5.842637 3.485584 40 H 12.535096 11.281361 10.550633 4.846352 3.489157 41 H 10.109797 8.807364 8.109433 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109476 43 H 4.152504 2.770317 2.082225 5.049820 12.329920 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558145 0.000000 16 C 5.153486 5.059482 3.900182 2.590438 1.483726 17 C 5.908326 5.761676 4.991183 3.821418 2.455346 18 C 6.492115 5.910995 5.304214 4.363910 2.818570 19 C 5.941258 4.987333 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017397 4.834619 4.750668 25 C 10.215644 9.658084 7.288915 6.184712 5.986746 26 C 11.294782 10.882613 8.483284 7.339632 7.202431 27 C 12.588224 12.072724 9.678467 8.584248 8.376422 28 C 12.910125 12.179153 9.842123 8.843018 8.525800 29 C 11.985291 11.104999 8.839453 7.917172 7.532844 30 C 10.620929 9.802407 7.515888 6.549922 6.205116 31 C 14.307710 13.514888 11.197308 10.235469 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199853 5.465486 4.172769 2.767811 2.221938 35 H 7.560448 6.962908 6.334098 5.356712 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879289 38 H 11.216931 11.001123 8.601442 7.405142 7.374351 39 H 13.435904 13.013458 10.601823 9.482849 9.313179 40 H 12.418662 11.381289 9.209829 8.389560 7.931425 41 H 9.949248 8.987078 6.786383 5.912695 5.499342 42 H 4.146319 2.668711 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172700 4.686530 4.607344 3.886697 23 C 4.790083 5.656431 6.386696 6.666196 6.162329 24 C 4.884364 5.635033 6.061662 6.220489 5.790630 25 C 6.137222 6.716040 6.954551 7.133717 6.849808 26 C 7.198885 7.755537 8.104098 8.401488 8.147732 27 C 8.404930 8.860953 9.076055 9.369881 9.205005 28 C 8.695300 9.062521 9.054524 9.247626 9.157039 29 C 7.845672 8.196719 8.046603 8.117300 8.028831 30 C 6.539379 6.989613 6.936520 6.983328 6.796686 31 C 10.057145 10.353666 10.262108 10.457774 10.434414 32 H 5.712755 6.406063 7.117416 6.712062 5.849991 33 H 5.494578 6.094564 5.990101 4.894992 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436070 7.254278 7.636087 7.173250 38 H 7.241260 7.862674 8.394015 8.766166 8.459468 39 H 9.260101 9.711667 9.997711 10.355026 10.196839 40 H 8.343273 8.613546 8.285595 8.266353 8.245383 41 H 5.996347 6.431499 6.234550 6.137934 5.939567 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102830 4.351223 4.743597 6.085925 35 H 4.877096 5.313052 6.774166 6.362231 7.073213 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061717 6.028472 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072758 12.192598 12.176360 11.025966 9.778858 34 H 7.005850 8.283810 8.744253 8.033607 6.708523 35 H 8.162874 9.021132 8.927843 7.947509 6.963005 36 H 6.255245 7.311947 7.287596 6.188081 4.900794 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728028 9.736731 8.631443 7.368792 43 H 8.446357 9.647107 9.872857 8.940217 7.632265 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136869 5.622685 6.053739 0.000000 35 H 10.050452 8.158388 6.985638 4.186687 0.000000 36 H 8.601264 6.922395 4.898859 3.975930 5.121000 37 H 6.633199 9.729433 9.759406 5.055985 7.586251 38 H 4.580809 11.775665 11.291998 6.888581 8.508589 39 H 2.671459 14.060662 13.174304 9.059527 9.920918 40 H 2.672927 13.270476 11.201638 8.650045 8.128330 41 H 4.597317 10.792741 8.889351 6.311418 6.307680 42 H 11.037760 5.196472 2.577769 4.780638 6.213936 43 H 11.225318 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497800 6.335631 4.948827 4.293529 0.000000 41 H 4.081669 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872163 10.704132 8.879257 43 H 3.184677 6.905693 8.509026 10.529490 9.356918 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980878 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428596120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2225 2175. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2372 1521. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 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 -0.000000630 0.000000121 -0.000000209 2 9 0.000000257 0.000001174 -0.000000163 3 9 0.000000776 -0.000000239 0.000000246 4 8 -0.000000423 -0.000000118 -0.000000071 5 1 -0.000000430 -0.000000120 -0.000000111 6 7 0.000000240 -0.000000476 0.000000247 7 7 -0.000000253 -0.000000403 -0.000000006 8 7 0.000000144 -0.000000475 0.000000232 9 7 -0.000000111 -0.000000098 -0.000000056 10 7 -0.000000011 0.000000033 -0.000000125 11 6 -0.000000053 -0.000000213 -0.000000033 12 6 0.000000418 -0.000000590 0.000000088 13 6 0.000000038 -0.000000600 0.000000175 14 6 -0.000000071 -0.000000209 0.000000037 15 6 0.000000219 0.000000085 0.000000016 16 6 0.000000145 0.000000498 -0.000000074 17 6 0.000000422 0.000000788 -0.000000046 18 6 0.000000737 0.000000715 0.000000066 19 6 0.000000902 0.000000457 0.000000159 20 6 0.000000700 0.000000012 0.000000191 21 6 0.000000035 -0.000000208 0.000000079 22 6 -0.000000198 -0.000000043 -0.000000044 23 6 -0.000000694 0.000000160 -0.000000220 24 6 -0.000000394 0.000000087 -0.000000086 25 6 -0.000000303 0.000000051 -0.000000093 26 6 -0.000000531 0.000000166 -0.000000243 27 6 -0.000000536 -0.000000016 -0.000000231 28 6 -0.000000137 0.000000029 -0.000000157 29 6 0.000000189 0.000000048 -0.000000111 30 6 0.000000038 -0.000000095 -0.000000021 31 6 -0.000000171 0.000000220 0.000000356 32 1 -0.000000230 -0.000000158 -0.000000004 33 1 0.000000646 -0.000000712 0.000000337 34 1 -0.000000171 0.000000576 -0.000000167 35 1 0.000000946 0.000000953 0.000000060 36 1 0.000000254 -0.000000397 0.000000144 37 1 -0.000000965 0.000000264 -0.000000311 38 1 -0.000000844 0.000000255 -0.000000271 39 1 -0.000000737 0.000000248 -0.000000204 40 1 0.000000382 -0.000000097 0.000000161 41 1 0.000000248 -0.000000138 0.000000110 42 1 0.000000325 -0.000000702 0.000000236 43 1 -0.000000169 -0.000000832 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000379 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 0.000000048 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 3.73D-11 DEPred=-4.66D-12 R=-8.00D+00 Trust test=-8.00D+00 RLast= 9.95D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.77429178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50568 0.49432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.499496D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674416 5.298332 7.287581 2 9 0 -1.138054 7.910592 3.752473 3 9 0 3.818697 9.714057 3.890303 4 8 0 3.131786 5.688420 4.876423 5 1 0 3.392928 5.428574 3.966928 6 7 0 5.362004 7.361402 0.982704 7 7 0 4.546646 5.968695 2.548570 8 7 0 5.013005 7.103281 3.124366 9 7 0 2.002966 7.549958 8.467924 10 7 0 -0.396943 9.351704 15.462535 11 6 0 4.776047 6.175416 1.265683 12 6 0 5.488616 7.918868 2.171546 13 6 0 4.923094 7.276427 4.564230 14 6 0 3.513663 7.003137 5.051567 15 6 0 2.371911 8.053206 4.904683 16 6 0 1.031611 7.535119 4.535058 17 6 0 0.075980 8.370243 4.094181 18 6 0 0.272285 9.802968 4.216028 19 6 0 1.549438 10.217251 4.189910 20 6 0 2.586978 9.407347 4.364591 21 6 0 3.010212 7.632040 6.282843 22 6 0 2.259041 6.940578 7.350211 23 6 0 1.041818 5.497513 8.870142 24 6 0 1.310588 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276726 6.508461 11.620261 27 6 0 -0.068625 7.033702 12.852566 28 6 0 0.244924 8.362049 13.155127 29 6 0 0.905551 9.152208 12.211237 30 6 0 1.246203 8.617257 10.980709 31 6 0 -0.110369 8.910292 14.432078 32 1 0 4.511030 5.444715 0.515179 33 1 0 5.902962 8.892658 2.386246 34 1 0 0.828069 6.477935 4.636204 35 1 0 -0.575449 10.420229 4.506580 36 1 0 3.610384 8.438041 6.691618 37 1 0 0.516739 4.688294 9.354599 38 1 0 0.028924 5.475493 11.404442 39 1 0 -0.579915 6.420417 13.585470 40 1 0 1.148355 10.182082 12.446454 41 1 0 1.757883 9.222416 10.243099 42 1 0 5.251698 8.282823 4.804687 43 1 0 5.584095 6.553598 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589864 7.086888 4.046099 4.788924 4.064317 7 N 5.581873 6.126676 4.044489 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677283 5.379110 4.199814 5.166356 10 N 9.356828 11.821659 12.321505 11.744673 12.724113 11 C 6.830275 6.646168 4.508562 3.997275 3.125303 12 C 6.898488 6.812646 2.994237 4.224442 3.717104 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968258 16 C 3.604553 2.336849 3.596016 2.817368 3.214984 17 C 4.710567 1.342356 3.981876 4.140294 4.435285 18 C 5.629579 2.405208 3.562448 5.053946 5.379199 19 C 5.814375 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906752 3.875366 23 C 1.715912 6.063442 7.091481 4.511563 5.438196 24 C 2.544903 6.217068 6.698502 4.942608 5.918345 25 C 3.991265 7.245481 7.752228 6.396092 7.374556 26 C 4.710633 8.116013 9.087005 7.369069 8.333689 27 C 6.084305 9.204581 10.130042 8.698924 9.670230 28 C 6.771846 9.514533 10.021814 9.166199 10.145847 29 C 6.299675 8.790257 8.834027 8.411506 9.381957 30 C 4.983756 7.644047 7.621979 7.028216 7.998078 31 C 8.202167 10.775412 11.278857 10.592571 11.572157 32 H 7.343925 6.962239 5.486170 4.580629 3.628358 33 H 7.404246 7.239263 2.698341 4.914015 4.560559 34 H 3.022841 2.588267 4.469084 2.447069 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281361 6.152030 38 H 4.437069 8.114443 9.422850 7.231053 8.163048 39 H 6.782660 9.960922 11.144151 9.495263 10.453878 40 H 7.123322 9.272143 8.975382 9.023988 9.976788 41 H 4.913297 7.227417 6.696767 6.570993 7.513783 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676416 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303765 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980078 3.824386 3.323742 3.617467 10.991856 16 C 5.603722 4.330738 4.245943 4.051073 11.169177 17 C 6.216197 5.305017 5.188444 4.849307 11.420438 18 C 6.505449 5.979316 5.563673 5.113700 11.275435 19 C 5.742622 5.452292 4.777917 5.061773 11.472125 20 C 4.829475 4.354602 3.568261 4.541839 11.492225 21 C 5.804795 4.367166 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870039 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387854 26 C 11.821387 10.040873 9.745069 3.741904 4.827104 27 C 13.057288 11.340516 10.975686 4.876792 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212572 10.805529 10.180398 4.217098 3.508166 30 C 10.884719 9.434446 8.843249 2.833003 4.829711 31 C 14.602452 13.098035 12.545062 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522013 34 H 5.889409 4.294805 4.493373 4.148698 11.268037 35 H 7.551654 7.062989 6.644056 5.529822 11.009386 36 H 6.067868 4.913156 4.058844 2.554946 9.686199 37 H 10.035473 8.012590 8.053841 3.344276 7.738805 38 H 11.857952 9.953870 9.800531 4.101632 5.628009 39 H 13.965012 12.177800 11.881992 5.842637 3.485584 40 H 12.535096 11.281361 10.550633 4.846352 3.489158 41 H 10.109796 8.807365 8.109433 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950824 12.109475 43 H 4.152504 2.770316 2.082224 5.049819 12.329919 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558146 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483726 17 C 5.908325 5.761675 4.991183 3.821418 2.455346 18 C 6.492114 5.910993 5.304213 4.363910 2.818570 19 C 5.941258 4.987332 4.491116 3.864086 2.422902 20 C 4.984038 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986746 26 C 11.294782 10.882612 8.483283 7.339632 7.202432 27 C 12.588224 12.072723 9.678466 8.584248 8.376423 28 C 12.910125 12.179153 9.842122 8.843018 8.525801 29 C 11.985291 11.104999 8.839453 7.917172 7.532844 30 C 10.620929 9.802406 7.515888 6.549922 6.205116 31 C 14.307710 13.514888 11.197307 10.235469 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199852 5.465485 4.172769 2.767811 2.221938 35 H 7.560447 6.962907 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216930 11.001122 8.601440 7.405142 7.374352 39 H 13.435904 13.013457 10.601822 9.482849 9.313181 40 H 12.418662 11.381288 9.209829 8.389560 7.931425 41 H 9.949248 8.987078 6.786383 5.912695 5.499342 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790083 5.656432 6.386697 6.666196 6.162329 24 C 4.884365 5.635035 6.061664 6.220491 5.790630 25 C 6.137224 6.716042 6.954554 7.133719 6.849809 26 C 7.198888 7.755541 8.104102 8.401490 8.147733 27 C 8.404932 8.860958 9.076059 9.369884 9.205006 28 C 8.695302 9.062525 9.054529 9.247629 9.157040 29 C 7.845673 8.196722 8.046606 8.117302 8.028832 30 C 6.539380 6.989614 6.936522 6.983329 6.796686 31 C 10.057148 10.353670 10.262113 10.457777 10.434416 32 H 5.712755 6.406063 7.117416 6.712062 5.849992 33 H 5.494576 6.094562 5.990099 4.894990 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436071 7.254279 7.636088 7.173250 38 H 7.241263 7.862679 8.394020 8.766168 8.459469 39 H 9.260104 9.711672 9.997716 10.355029 10.196840 40 H 8.343274 8.613548 8.285598 8.266354 8.245384 41 H 5.996347 6.431500 6.234551 6.137935 5.939566 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723129 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014042 6.459854 8.786275 8.610978 9.787372 34 H 2.967343 3.102830 4.351224 4.743598 6.085927 35 H 4.877097 5.313053 6.774168 6.362234 7.073217 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345998 43 H 3.050944 4.061717 6.028472 6.063863 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454130 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072757 12.192597 12.176360 11.025966 9.778857 34 H 7.005852 8.283813 8.744255 8.033608 6.708523 35 H 8.162879 9.021138 8.927849 7.947514 6.963008 36 H 6.255244 7.311947 7.287595 6.188081 4.900793 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728027 9.736730 8.631443 7.368792 43 H 8.446356 9.647105 9.872856 8.940216 7.632265 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136872 5.622685 6.053737 0.000000 35 H 10.050459 8.158387 6.985635 4.186687 0.000000 36 H 8.601264 6.922395 4.898858 3.975930 5.121001 37 H 6.633199 9.729433 9.759406 5.055985 7.586253 38 H 4.580810 11.775665 11.291997 6.888583 8.508595 39 H 2.671459 14.060662 13.174303 9.059530 9.920925 40 H 2.672927 13.270476 11.201637 8.650046 8.128334 41 H 4.597318 10.792741 8.889351 6.311418 6.307681 42 H 11.037760 5.196472 2.577770 4.780638 6.213937 43 H 11.225316 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249335 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497800 6.335631 4.948827 4.293530 0.000000 41 H 4.081669 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872161 10.704130 8.879257 43 H 3.184677 6.905693 8.509024 10.529487 9.356918 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980878 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427994490 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3002 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000667 0.000000102 -0.000000199 2 9 0.000000267 0.000001167 -0.000000169 3 9 0.000000778 -0.000000232 0.000000253 4 8 -0.000000400 -0.000000122 -0.000000097 5 1 -0.000000440 -0.000000113 -0.000000084 6 7 0.000000296 -0.000000441 0.000000168 7 7 -0.000000210 -0.000000334 0.000000014 8 7 0.000000091 -0.000000511 0.000000125 9 7 -0.000000112 -0.000000060 -0.000000017 10 7 -0.000000042 0.000000094 0.000000036 11 6 -0.000000066 -0.000000300 0.000000063 12 6 0.000000379 -0.000000577 0.000000225 13 6 0.000000053 -0.000000599 0.000000147 14 6 -0.000000058 -0.000000221 0.000000018 15 6 0.000000254 0.000000067 0.000000055 16 6 0.000000125 0.000000503 -0.000000077 17 6 0.000000408 0.000000786 -0.000000067 18 6 0.000000790 0.000000762 0.000000070 19 6 0.000000870 0.000000391 0.000000160 20 6 0.000000676 0.000000073 0.000000163 21 6 0.000000044 -0.000000194 0.000000041 22 6 -0.000000207 -0.000000064 -0.000000040 23 6 -0.000000700 0.000000154 -0.000000235 24 6 -0.000000374 0.000000047 -0.000000115 25 6 -0.000000300 0.000000061 -0.000000088 26 6 -0.000000600 0.000000174 -0.000000166 27 6 -0.000000499 0.000000281 -0.000000139 28 6 -0.000000172 0.000000080 -0.000000015 29 6 0.000000073 -0.000000103 0.000000133 30 6 0.000000050 -0.000000040 0.000000058 31 6 -0.000000002 -0.000000040 -0.000000258 32 1 -0.000000228 -0.000000168 -0.000000024 33 1 0.000000642 -0.000000704 0.000000327 34 1 -0.000000176 0.000000555 -0.000000164 35 1 0.000000943 0.000000949 0.000000058 36 1 0.000000255 -0.000000386 0.000000154 37 1 -0.000000961 0.000000275 -0.000000320 38 1 -0.000000863 0.000000251 -0.000000294 39 1 -0.000000717 0.000000268 -0.000000279 40 1 0.000000396 -0.000000164 0.000000124 41 1 0.000000267 -0.000000142 0.000000095 42 1 0.000000318 -0.000000709 0.000000234 43 1 -0.000000180 -0.000000816 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001167 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000021 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 Trust test= 0.00D+00 RLast= 6.19D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.27432019D-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: 0.84011 0.15989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 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0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000010 0.000004 NO Predicted change in Energy=-5.654045D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674431 5.298326 7.287586 2 9 0 -1.138054 7.910596 3.752492 3 9 0 3.818699 9.714055 3.890303 4 8 0 3.131788 5.688417 4.876422 5 1 0 3.392924 5.428574 3.966924 6 7 0 5.361997 7.361405 0.982697 7 7 0 4.546635 5.968698 2.548563 8 7 0 5.013002 7.103280 3.124360 9 7 0 2.002973 7.549955 8.467925 10 7 0 -0.396967 9.351713 15.462522 11 6 0 4.776035 6.175422 1.265675 12 6 0 5.488614 7.918868 2.171541 13 6 0 4.923097 7.276423 4.564225 14 6 0 3.513666 7.003134 5.051567 15 6 0 2.371915 8.053205 4.904687 16 6 0 1.031613 7.535120 4.535067 17 6 0 0.075981 8.370245 4.094196 18 6 0 0.272289 9.802970 4.216044 19 6 0 1.549442 10.217252 4.189921 20 6 0 2.586981 9.407345 4.364596 21 6 0 3.010221 7.632036 6.282844 22 6 0 2.259051 6.940574 7.350213 23 6 0 1.041831 5.497508 8.870146 24 6 0 1.310596 6.747811 9.347476 25 6 0 0.937087 7.290386 10.666671 26 6 0 0.276727 6.508460 11.620260 27 6 0 -0.068631 7.033704 12.852562 28 6 0 0.244914 8.362053 13.155120 29 6 0 0.905543 9.152211 12.211231 30 6 0 1.246202 8.617257 10.980706 31 6 0 -0.110387 8.910299 14.432068 32 1 0 4.511011 5.444724 0.515170 33 1 0 5.902966 8.892655 2.386243 34 1 0 0.828071 6.477935 4.636213 35 1 0 -0.575443 10.420231 4.506601 36 1 0 3.610394 8.438036 6.691619 37 1 0 0.516754 4.688288 9.354603 38 1 0 0.028928 5.475492 11.404443 39 1 0 -0.579922 6.420420 13.585465 40 1 0 1.148343 10.182086 12.446446 41 1 0 1.757883 9.222416 10.243096 42 1 0 5.251702 8.282819 4.804682 43 1 0 5.584099 6.553593 5.049809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170704 4.307261 0.981273 0.000000 6 N 7.589866 7.086892 4.046096 4.788926 4.064319 7 N 5.581873 6.126672 4.044485 2.738481 1.906445 8 N 5.633504 6.235527 2.971392 2.934369 2.477742 9 N 2.563391 5.677272 5.379110 4.199815 5.166356 10 N 9.356828 11.821626 12.321502 11.744674 12.724114 11 C 6.830275 6.646168 4.508557 3.997276 3.125304 12 C 6.898489 6.812651 2.994237 4.224443 3.717106 13 C 4.677969 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968256 16 C 3.604556 2.336849 3.596016 2.817369 3.214982 17 C 4.710571 1.342356 3.981876 4.140294 4.435283 18 C 5.629582 2.405208 3.562448 5.053947 5.379197 19 C 5.814377 3.568562 2.343610 4.846178 5.136106 20 C 5.124516 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867079 3.273026 2.402177 3.219501 22 C 1.744328 5.042307 4.700604 2.906753 3.875365 23 C 1.715912 6.063437 7.091481 4.511563 5.438196 24 C 2.544903 6.217057 6.698501 4.942608 5.918345 25 C 3.991265 7.245463 7.752227 6.396092 7.374557 26 C 4.710633 8.115994 9.087004 7.369070 8.333690 27 C 6.084305 9.204557 10.130040 8.698925 9.670231 28 C 6.771846 9.514506 10.021811 9.166200 10.145847 29 C 6.299675 8.790230 8.834025 8.411508 9.381958 30 C 4.983756 7.644025 7.621977 7.028217 7.998078 31 C 8.202167 10.775381 11.278854 10.592572 11.572157 32 H 7.343925 6.962236 5.486164 4.580629 3.628358 33 H 7.404247 7.239271 2.698345 4.914017 4.560561 34 H 3.022844 2.588267 4.469084 2.447070 2.850891 35 H 6.247377 2.680201 4.492994 6.022490 6.399674 36 H 3.736430 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671230 8.125255 5.281361 6.152030 38 H 4.437069 8.114427 9.422849 7.231054 8.163049 39 H 6.782660 9.960898 11.144150 9.495265 10.453879 40 H 7.123322 9.272114 8.975380 9.023989 9.976788 41 H 4.913297 7.227397 6.696765 6.570994 7.513783 42 H 5.279098 6.486497 2.222167 3.351135 3.507649 43 H 4.676413 6.979386 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235672 13.658457 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606276 13 C 3.609320 2.432028 1.453021 4.882707 12.303772 14 C 4.483345 2.898640 2.443800 3.775277 11.366480 15 C 4.980078 3.824382 3.323742 3.617464 10.991848 16 C 5.603725 4.330734 4.245943 4.051066 11.169160 17 C 6.216200 5.305013 5.188444 4.849297 11.420412 18 C 6.505451 5.979312 5.563673 5.113691 11.275407 19 C 5.742623 5.452287 4.777917 5.061767 11.472105 20 C 4.829474 4.354597 3.568260 4.541836 11.492215 21 C 5.804795 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046638 1.298538 8.870038 23 C 9.184214 7.243486 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040874 9.745071 3.741904 4.827104 27 C 13.057289 11.340517 10.975689 4.876792 3.506118 28 C 13.242119 11.693247 11.177447 5.071496 2.591436 29 C 12.212573 10.805530 10.180400 4.217098 3.508166 30 C 10.884719 9.434446 8.843251 2.833003 4.829710 31 C 14.602452 13.098037 12.545066 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348446 14.522017 34 H 5.889412 4.294803 4.493373 4.148692 11.268021 35 H 7.551656 7.062984 6.644055 5.529810 11.009350 36 H 6.067868 4.913155 4.058844 2.554948 9.686202 37 H 10.035474 8.012589 8.053842 3.344276 7.738805 38 H 11.857954 9.953871 9.800534 4.101632 5.628009 39 H 13.965013 12.177802 11.881995 5.842637 3.485584 40 H 12.535096 11.281362 10.550635 4.846352 3.489158 41 H 10.109796 8.807364 8.109435 2.451209 5.648230 42 H 3.933031 3.307922 2.066826 4.950827 12.109482 43 H 4.152503 2.770318 2.082225 5.049824 12.329932 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748502 4.147523 2.688463 1.558145 0.000000 16 C 5.153484 5.059484 3.900182 2.590438 1.483726 17 C 5.908324 5.761679 4.991183 3.821418 2.455346 18 C 6.492111 5.910997 5.304214 4.363909 2.818570 19 C 5.941255 4.987335 4.491116 3.864086 2.422902 20 C 4.984035 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181083 3.869324 2.619494 2.689104 23 C 8.498931 8.396915 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017399 4.834619 4.750665 25 C 10.215644 9.658086 7.288918 6.184713 5.986742 26 C 11.294783 10.882615 8.483287 7.339633 7.202428 27 C 12.588225 12.072726 9.678471 8.584249 8.376417 28 C 12.910125 12.179155 9.842128 8.843019 8.525794 29 C 11.985290 11.105001 8.839458 7.917173 7.532838 30 C 10.620928 9.802408 7.515892 6.549923 6.205110 31 C 14.307710 13.514890 11.197314 10.235470 9.882682 32 H 1.080469 3.133793 4.463158 4.899207 5.536042 33 H 3.147857 1.079836 2.883739 4.047591 4.417642 34 H 5.199852 5.465488 4.172770 2.767811 2.221938 35 H 7.560445 6.962910 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879289 38 H 11.216931 11.001125 8.601444 7.405142 7.374349 39 H 13.435904 13.013460 10.601827 9.482850 9.313175 40 H 12.418661 11.381291 9.209835 8.389561 7.931418 41 H 9.949247 8.987079 6.786387 5.912695 5.499337 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128120 4.172698 4.686528 4.607343 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884359 5.635026 6.061655 6.220485 5.790628 25 C 6.137214 6.716028 6.954539 7.133709 6.849804 26 C 7.198878 7.755526 8.104087 8.401480 8.147727 27 C 8.404920 8.860939 9.076040 9.369871 9.205000 28 C 8.695288 9.062503 9.054506 9.247613 9.157032 29 C 7.845659 8.196701 8.046583 8.117286 8.028823 30 C 6.539368 6.989597 6.936503 6.983316 6.796679 31 C 10.057132 10.353646 10.262087 10.457759 10.434406 32 H 5.712752 6.406059 7.117411 6.712057 5.849986 33 H 5.494582 6.094569 5.990106 4.894996 3.895452 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720656 37 H 5.621162 6.436069 7.254276 7.636087 7.173250 38 H 7.241255 7.862667 8.394008 8.766161 8.459465 39 H 9.260092 9.711654 9.997697 10.355016 10.196834 40 H 8.343259 8.613525 8.285572 8.266336 8.245374 41 H 5.996335 6.431482 6.234532 6.137921 5.939559 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046747 9.484214 10.919358 33 H 5.014044 6.459856 8.786277 8.610980 9.787375 34 H 2.967343 3.102828 4.351221 4.743592 6.085917 35 H 4.877095 5.313050 6.774164 6.362223 7.073199 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050945 4.061718 6.028473 6.063867 7.327122 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655722 12.788381 11.412773 33 H 11.072760 12.192601 12.176363 11.025969 9.778860 34 H 7.005842 8.283801 8.744242 8.033595 6.708512 35 H 8.162860 9.021114 8.927820 7.947485 6.962984 36 H 6.255246 7.311949 7.287598 6.188084 4.900796 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728032 9.736736 8.631449 7.368796 43 H 8.446363 9.647115 9.872867 8.940227 7.632274 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136857 5.622683 6.053743 0.000000 35 H 10.050426 8.158383 6.985642 4.186687 0.000000 36 H 8.601267 6.922394 4.898860 3.975929 5.120999 37 H 6.633199 9.729433 9.759408 5.055983 7.586250 38 H 4.580810 11.775665 11.292000 6.888575 8.508580 39 H 2.671459 14.060661 13.174307 9.059518 9.920901 40 H 2.672927 13.270474 11.201641 8.650032 8.128302 41 H 4.597318 10.792739 8.889353 6.311408 6.307658 42 H 11.037766 5.196472 2.577769 4.780638 6.213936 43 H 11.225329 4.789995 3.559139 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619236 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497803 6.335631 4.948827 4.293529 0.000000 41 H 4.081672 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872164 10.704135 8.879263 43 H 3.184678 6.905693 8.509031 10.529497 9.356929 41 42 43 41 H 0.000000 42 H 6.531919 0.000000 43 H 6.980887 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183536 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431581800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000012 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1775 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2174 362. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000679 0.000000140 -0.000000214 2 9 0.000000339 0.000001178 -0.000000194 3 9 0.000000786 -0.000000241 0.000000296 4 8 -0.000000444 -0.000000104 -0.000000074 5 1 -0.000000404 -0.000000150 -0.000000105 6 7 0.000000288 -0.000000461 0.000000225 7 7 -0.000000138 -0.000000355 0.000000016 8 7 0.000000102 -0.000000454 0.000000190 9 7 -0.000000045 -0.000000080 -0.000000018 10 7 0.000000046 0.000000045 0.000000025 11 6 -0.000000012 -0.000000334 0.000000001 12 6 0.000000302 -0.000000543 0.000000171 13 6 0.000000022 -0.000000591 0.000000105 14 6 -0.000000053 -0.000000249 0.000000077 15 6 0.000000271 0.000000162 0.000000063 16 6 0.000000100 0.000000501 -0.000000054 17 6 0.000000314 0.000000824 -0.000000068 18 6 0.000000787 0.000000715 0.000000015 19 6 0.000000924 0.000000313 0.000000175 20 6 0.000000642 0.000000106 0.000000164 21 6 0.000000056 -0.000000191 0.000000088 22 6 -0.000000235 -0.000000052 -0.000000061 23 6 -0.000000726 0.000000157 -0.000000238 24 6 -0.000000402 0.000000036 -0.000000129 25 6 -0.000000333 0.000000060 -0.000000111 26 6 -0.000000618 0.000000168 -0.000000155 27 6 -0.000000476 0.000000235 -0.000000157 28 6 -0.000000135 0.000000069 -0.000000015 29 6 0.000000101 -0.000000110 0.000000098 30 6 0.000000032 -0.000000002 0.000000039 31 6 -0.000000094 0.000000032 -0.000000162 32 1 -0.000000197 -0.000000193 -0.000000030 33 1 0.000000615 -0.000000698 0.000000323 34 1 -0.000000176 0.000000516 -0.000000166 35 1 0.000000933 0.000000960 0.000000030 36 1 0.000000244 -0.000000396 0.000000140 37 1 -0.000000962 0.000000278 -0.000000316 38 1 -0.000000868 0.000000252 -0.000000302 39 1 -0.000000710 0.000000257 -0.000000266 40 1 0.000000417 -0.000000152 0.000000134 41 1 0.000000258 -0.000000141 0.000000090 42 1 0.000000323 -0.000000694 0.000000240 43 1 -0.000000193 -0.000000813 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000376 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 0.000000064 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.09923054D-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= 5.92009300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53668 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 -0.00000 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A63 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 -0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D4 3.13526 0.00000 0.00000 0.00001 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-2.56730 D41 2.45172 0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 0.00000 0.00000 0.00001 0.00001 0.09724 D44 2.66407 -0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 0.00001 0.00001 -2.35269 D46 0.21415 -0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06644 -0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25107 D58 -2.04749 -0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 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0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.460326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674369 5.298356 7.287565 2 9 0 -1.138057 7.910549 3.752397 3 9 0 3.818671 9.714068 3.890292 4 8 0 3.131786 5.688431 4.876433 5 1 0 3.392952 5.428576 3.966947 6 7 0 5.362038 7.361391 0.982729 7 7 0 4.546693 5.968686 2.548604 8 7 0 5.013018 7.103291 3.124391 9 7 0 2.002937 7.549973 8.467920 10 7 0 -0.396837 9.351664 15.462590 11 6 0 4.776106 6.175395 1.265716 12 6 0 5.488621 7.918877 2.171565 13 6 0 4.923084 7.276454 4.564250 14 6 0 3.513648 7.003154 5.051571 15 6 0 2.371887 8.053210 4.904663 16 6 0 1.031598 7.535106 4.535021 17 6 0 0.075965 8.370216 4.094122 18 6 0 0.272253 9.802944 4.215961 19 6 0 1.549402 10.217240 4.189861 20 6 0 2.586948 9.407348 4.364564 21 6 0 3.010175 7.632061 6.282835 22 6 0 2.259003 6.940599 7.350201 23 6 0 1.041778 5.497533 8.870130 24 6 0 1.310559 6.747830 9.347468 25 6 0 0.937074 7.290393 10.666675 26 6 0 0.276678 6.508478 11.620247 27 6 0 -0.068646 7.033708 12.852565 28 6 0 0.244970 8.362033 13.155155 29 6 0 0.905632 9.152182 12.211281 30 6 0 1.246256 8.617242 10.980741 31 6 0 -0.110291 8.910263 14.432120 32 1 0 4.511115 5.444677 0.515220 33 1 0 5.902942 8.892679 2.386257 34 1 0 0.828066 6.477919 4.636170 35 1 0 -0.575492 10.420198 4.506494 36 1 0 3.610333 8.438072 6.691610 37 1 0 0.516701 4.688312 9.354586 38 1 0 0.028822 5.475529 11.404405 39 1 0 -0.579965 6.420433 13.585455 40 1 0 1.148487 10.182038 12.446521 41 1 0 1.757964 9.222392 10.243143 42 1 0 5.251672 8.282857 4.804701 43 1 0 5.584085 6.553638 5.049857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218305 0.000000 3 F 5.969758 5.276443 0.000000 4 O 2.844255 4.942957 4.201195 0.000000 5 H 3.741256 5.170713 4.307268 0.981273 0.000000 6 N 7.589860 7.086880 4.046109 4.788919 4.064312 7 N 5.581876 6.126690 4.044506 2.738483 1.906445 8 N 5.633507 6.235526 2.971401 2.934368 2.477738 9 N 2.563391 5.677325 5.379114 4.199812 5.166355 10 N 9.356828 11.821795 12.321523 11.744666 12.724108 11 C 6.830273 6.646176 4.508579 3.997273 3.125300 12 C 6.898486 6.812632 2.994239 4.224437 3.717099 13 C 4.677977 6.148057 2.759694 2.414130 2.472393 14 C 3.359904 4.914222 2.964905 1.380213 1.915796 15 C 3.708635 3.696996 2.424991 2.484034 2.968264 16 C 3.604539 2.336849 3.596016 2.817368 3.214992 17 C 4.710551 1.342356 3.981876 4.140293 4.435293 18 C 5.629564 2.405208 3.562448 5.053946 5.379207 19 C 5.814362 3.568562 2.343610 4.846177 5.136115 20 C 5.124505 4.060889 1.355048 3.793311 4.079017 21 C 2.870547 4.867083 3.273023 2.402177 3.219503 22 C 1.744328 5.042323 4.700603 2.906752 3.875366 23 C 1.715912 6.063458 7.091480 4.511562 5.438197 24 C 2.544903 6.217110 6.698505 4.942606 5.918344 25 C 3.991265 7.245551 7.752236 6.396088 7.374554 26 C 4.710633 8.116055 9.087008 7.369067 8.333688 27 C 6.084305 9.204648 10.130049 8.698920 9.670228 28 C 6.771847 9.514645 10.021828 9.166193 10.145843 29 C 6.299675 8.790395 8.834046 8.411500 9.381953 30 C 4.983756 7.644170 7.621995 7.028210 7.998075 31 C 8.202167 10.775538 11.278873 10.592565 11.572152 32 H 7.343923 6.962254 5.486191 4.580627 3.628356 33 H 7.404243 7.239239 2.698330 4.914009 4.560553 34 H 3.022829 2.588267 4.469084 2.447068 2.850898 35 H 6.247359 2.680201 4.492994 6.022490 6.399684 36 H 3.736434 5.609320 3.085280 3.329325 4.065478 37 H 2.446410 6.671249 8.125253 5.281360 6.152030 38 H 4.437069 8.114441 9.422848 7.231053 8.163048 39 H 6.782660 9.960971 11.144156 9.495261 10.453877 40 H 7.123322 9.272311 8.975407 9.023980 9.976783 41 H 4.913297 7.227563 6.696789 6.570986 7.513779 42 H 5.279106 6.486493 2.222161 3.351135 3.507648 43 H 4.676426 6.979384 3.801262 2.606229 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633962 6.149261 0.000000 10 N 15.709622 14.235661 13.658436 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440183 12 C 1.319146 2.198325 1.341363 7.206259 14.606260 13 C 3.609320 2.432027 1.453021 4.882694 12.303734 14 C 4.483342 2.898646 2.443801 3.775274 11.366473 15 C 4.980079 3.824400 3.323747 3.617481 10.991889 16 C 5.603719 4.330752 4.245945 4.051100 11.169247 17 C 6.216194 5.305033 5.188446 4.849342 11.420544 18 C 6.505450 5.979335 5.563677 5.113736 11.275548 19 C 5.742627 5.452310 4.777923 5.061798 11.472205 20 C 4.829480 4.354619 3.568267 4.541854 11.492269 21 C 5.804795 4.367171 3.777135 2.407460 9.941462 22 C 7.095815 5.406799 5.046637 1.298538 8.870038 23 C 9.184210 7.243487 7.166780 2.301763 7.770744 24 C 9.314494 7.569952 7.249914 1.377109 6.862206 25 C 10.647260 8.982167 8.575219 2.457228 5.387853 26 C 11.821385 10.040872 9.745065 3.741905 4.827104 27 C 13.057286 11.340513 10.975679 4.876792 3.506118 28 C 13.242116 11.693240 11.177431 5.071496 2.591436 29 C 12.212570 10.805521 10.180381 4.217097 3.508166 30 C 10.884717 9.434440 8.843234 2.833002 4.829710 31 C 14.602449 13.098027 12.545046 6.472079 1.157070 32 H 2.148587 2.100120 3.132201 8.600504 16.210380 33 H 2.146465 3.227306 2.130426 7.348437 14.521996 34 H 5.889401 4.294814 4.493372 4.148726 11.268104 35 H 7.551655 7.063007 6.644060 5.529863 11.009528 36 H 6.067870 4.913160 4.058845 2.554940 9.686183 37 H 10.035469 8.012589 8.053840 3.344276 7.738806 38 H 11.857951 9.953872 9.800533 4.101633 5.628009 39 H 13.965010 12.177798 11.881987 5.842637 3.485584 40 H 12.535095 11.281352 10.550611 4.846351 3.489157 41 H 10.109795 8.807357 8.109415 2.451207 5.648230 42 H 3.933033 3.307923 2.066827 4.950815 12.109443 43 H 4.152505 2.770310 2.082224 5.049798 12.329858 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541158 0.000000 14 C 4.075743 3.610194 1.516141 0.000000 15 C 4.748515 4.147518 2.688464 1.558146 0.000000 16 C 5.153495 5.059472 3.900182 2.590438 1.483726 17 C 5.908337 5.761665 4.991182 3.821417 2.455347 18 C 6.492129 5.910986 5.304213 4.363910 2.818571 19 C 5.941275 4.987328 4.491116 3.864086 2.422902 20 C 4.984054 3.929949 3.168299 2.666628 1.473652 21 C 5.514695 4.809106 2.595999 1.471401 1.576114 22 C 6.628899 6.181079 3.869321 2.619494 2.689108 23 C 8.498930 8.396910 6.063802 4.791496 4.901592 24 C 8.812060 8.385770 6.017388 4.834617 4.750679 25 C 10.215645 9.658077 7.288899 6.184709 5.986765 26 C 11.294782 10.882609 8.483275 7.339631 7.202441 27 C 12.588224 12.072717 9.678453 8.584245 8.376439 28 C 12.910125 12.179143 9.842097 8.843014 8.525829 29 C 11.985291 11.104987 8.839420 7.917166 7.532882 30 C 10.620930 9.802396 7.515858 6.549916 6.205151 31 C 14.307710 13.514876 11.197279 10.235463 9.882721 32 H 1.080469 3.133794 4.463157 4.899211 5.536059 33 H 3.147857 1.079836 2.883741 4.047584 4.417627 34 H 5.199855 5.465474 4.172768 2.767811 2.221938 35 H 7.560463 6.962900 6.334098 5.356712 3.801081 36 H 5.993251 4.922229 2.756507 2.181300 2.207951 37 H 9.261952 9.314093 7.004428 5.732026 5.879292 38 H 11.216930 11.001122 8.601444 7.405143 7.374349 39 H 13.435903 13.013452 10.601813 9.482848 9.313191 40 H 12.418663 11.381273 9.209788 8.389552 7.931471 41 H 9.949250 8.987065 6.786345 5.912687 5.499387 42 H 4.146320 2.668713 1.085649 2.172398 2.890656 43 H 3.887881 3.187092 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734290 4.059669 3.632843 2.647740 22 C 3.128131 4.172710 4.686540 4.607349 3.886699 23 C 4.790091 5.656443 6.386706 6.666201 6.162331 24 C 4.884390 5.635069 6.061697 6.220512 5.790642 25 C 6.137263 6.716098 6.954610 7.133757 6.849830 26 C 7.198909 7.755572 8.104133 8.401511 8.147744 27 C 8.404967 8.861009 9.076111 9.369920 9.205025 28 C 8.695361 9.062612 9.054621 9.247694 9.157076 29 C 7.845748 8.196834 8.046726 8.117387 8.028879 30 C 6.539450 6.989715 6.936629 6.983405 6.796729 31 C 10.057213 10.353769 10.262218 10.457851 10.434456 32 H 5.712770 6.406082 7.117438 6.712086 5.850012 33 H 5.494560 6.094541 5.990080 4.894973 3.895434 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302622 2.190176 1.088156 2.157921 3.323708 36 H 3.480819 4.386719 4.374299 3.697517 2.720654 37 H 5.621171 6.436082 7.254287 7.636093 7.173252 38 H 7.241260 7.862675 8.394016 8.766164 8.459466 39 H 9.260128 9.711709 9.997753 10.355053 10.196853 40 H 8.343365 8.613685 8.285748 8.266463 8.245443 41 H 5.996433 6.431624 6.234685 6.138033 5.939622 42 H 4.294285 5.224988 5.239455 4.222164 2.925570 43 H 4.685454 5.878161 6.282430 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398127 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348453 7.350290 9.046747 9.484217 10.919362 33 H 5.014038 6.459850 8.786271 8.610971 9.787364 34 H 2.967346 3.102840 4.351235 4.743625 6.085966 35 H 4.877100 5.313063 6.774180 6.362272 7.073285 36 H 1.084869 2.121853 4.471040 3.898649 4.925913 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853525 2.729306 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925265 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151783 6.481432 6.206885 7.345984 43 H 3.050942 4.061711 6.028466 6.063844 7.327084 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255539 13.655729 12.788391 11.412783 33 H 11.072752 12.192589 12.176346 11.025949 9.778842 34 H 7.005876 8.283848 8.744312 8.033679 6.708589 35 H 8.162918 9.021203 8.927964 7.947662 6.963138 36 H 6.255242 7.311941 7.287583 6.188063 4.900776 37 H 2.916134 4.251984 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622683 9.728015 9.736705 8.631409 7.368762 43 H 8.446339 9.647077 9.872806 8.940154 7.632209 31 32 33 34 35 31 C 0.000000 32 H 15.068105 0.000000 33 H 13.463362 4.162533 0.000000 34 H 10.136935 5.622692 6.053721 0.000000 35 H 10.050590 8.158410 6.985616 4.186688 0.000000 36 H 8.601250 6.922400 4.898856 3.975933 5.121005 37 H 6.633200 9.729431 9.759401 5.055996 7.586264 38 H 4.580809 11.775663 11.291997 6.888583 8.508591 39 H 2.671459 14.060662 13.174298 9.059556 9.920971 40 H 2.672927 13.270486 11.201616 8.650130 8.128521 41 H 4.597317 10.792751 8.889332 6.311497 6.307845 42 H 11.037731 5.196473 2.577772 4.780637 6.213936 43 H 11.225260 4.789989 3.559150 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249331 0.000000 39 H 8.315922 4.701400 2.453659 0.000000 40 H 6.497777 6.335633 4.948827 4.293529 0.000000 41 H 4.081644 4.784157 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872167 10.704123 8.879214 43 H 3.184673 6.905688 8.509027 10.529467 9.356840 41 42 43 41 H 0.000000 42 H 6.531874 0.000000 43 H 6.980808 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183507 0.0636779 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2413005983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000024 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2865 1861. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000758 0.000000054 -0.000000148 2 9 0.000000075 0.000001085 -0.000000178 3 9 0.000000580 -0.000000198 0.000000289 4 8 -0.000000277 -0.000000144 -0.000000177 5 1 -0.000000509 0.000000059 0.000000074 6 7 0.000000360 -0.000000301 0.000000040 7 7 -0.000000220 -0.000000411 0.000000042 8 7 -0.000000108 -0.000000648 -0.000000284 9 7 -0.000000166 -0.000000024 0.000000039 10 7 -0.000000106 0.000000106 -0.000000004 11 6 -0.000000084 -0.000000220 0.000000367 12 6 0.000000450 -0.000000645 0.000000358 13 6 0.000000137 -0.000000615 0.000000339 14 6 -0.000000075 -0.000000336 -0.000000084 15 6 0.000000259 0.000000070 0.000000062 16 6 0.000000180 0.000000507 -0.000000073 17 6 0.000000565 0.000000768 -0.000000096 18 6 0.000000827 0.000000741 0.000000079 19 6 0.000000927 0.000000550 0.000000110 20 6 0.000000791 -0.000000005 0.000000139 21 6 0.000000053 -0.000000163 -0.000000102 22 6 -0.000000060 -0.000000106 -0.000000063 23 6 -0.000000655 0.000000201 -0.000000250 24 6 -0.000000357 -0.000000015 -0.000000068 25 6 -0.000000233 0.000000094 -0.000000074 26 6 -0.000000575 0.000000130 -0.000000280 27 6 -0.000000538 0.000000218 -0.000000099 28 6 -0.000000224 0.000000028 -0.000000010 29 6 0.000000117 0.000000031 0.000000091 30 6 0.000000077 -0.000000157 -0.000000011 31 6 0.000000020 0.000000028 -0.000000093 32 1 -0.000000240 -0.000000121 0.000000000 33 1 0.000000626 -0.000000714 0.000000315 34 1 -0.000000186 0.000000593 -0.000000145 35 1 0.000000894 0.000000986 0.000000102 36 1 0.000000220 -0.000000389 0.000000162 37 1 -0.000000966 0.000000289 -0.000000353 38 1 -0.000000848 0.000000258 -0.000000273 39 1 -0.000000706 0.000000251 -0.000000260 40 1 0.000000352 -0.000000133 0.000000106 41 1 0.000000231 -0.000000122 0.000000083 42 1 0.000000288 -0.000000763 0.000000213 43 1 -0.000000139 -0.000000815 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001085 RMS 0.000000384 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 0.000000075 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 7.87D-11 DEPred=-3.46D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.87552403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26483 0.73517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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-0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.601526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674373 5.298351 7.287567 2 9 0 -1.138054 7.910579 3.752417 3 9 0 3.818688 9.714063 3.890300 4 8 0 3.131779 5.688427 4.876428 5 1 0 3.392938 5.428575 3.966939 6 7 0 5.362029 7.361390 0.982722 7 7 0 4.546675 5.968685 2.548593 8 7 0 5.013014 7.103282 3.124384 9 7 0 2.002946 7.549967 8.467921 10 7 0 -0.396872 9.351675 15.462573 11 6 0 4.776086 6.175399 1.265706 12 6 0 5.488622 7.918869 2.171561 13 6 0 4.923086 7.276439 4.564245 14 6 0 3.513651 7.003146 5.051570 15 6 0 2.371896 8.053211 4.904670 16 6 0 1.031602 7.535117 4.535031 17 6 0 0.075973 8.370236 4.094139 18 6 0 0.272272 9.802962 4.215982 19 6 0 1.549423 10.217250 4.189878 20 6 0 2.586964 9.407350 4.364575 21 6 0 3.010186 7.632053 6.282837 22 6 0 2.259012 6.940592 7.350203 23 6 0 1.041782 5.497529 8.870131 24 6 0 1.310565 6.747824 9.347469 25 6 0 0.937077 7.290390 10.666674 26 6 0 0.276721 6.508462 11.620263 27 6 0 -0.068612 7.033696 12.852577 28 6 0 0.244955 8.362037 13.155147 29 6 0 0.905579 9.152198 12.211256 30 6 0 1.246212 8.617254 10.980720 31 6 0 -0.110317 8.910271 14.432107 32 1 0 4.511086 5.444687 0.515206 33 1 0 5.902953 8.892666 2.386257 34 1 0 0.828064 6.477932 4.636178 35 1 0 -0.575468 10.420221 4.506521 36 1 0 3.610351 8.438058 6.691614 37 1 0 0.516699 4.688310 9.354585 38 1 0 0.028905 5.475499 11.404438 39 1 0 -0.579899 6.420410 13.585480 40 1 0 1.148397 10.182067 12.446480 41 1 0 1.757891 9.222415 10.243110 42 1 0 5.251683 8.282838 4.804699 43 1 0 5.584085 6.553616 5.049845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218310 0.000000 3 F 5.969759 5.276443 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170711 4.307267 0.981273 0.000000 6 N 7.589861 7.086882 4.046106 4.788921 4.064313 7 N 5.581876 6.126686 4.044502 2.738483 1.906445 8 N 5.633506 6.235526 2.971400 2.934368 2.477739 9 N 2.563391 5.677314 5.379113 4.199812 5.166355 10 N 9.356827 11.821753 12.321517 11.744668 12.724110 11 C 6.830274 6.646174 4.508575 3.997274 3.125301 12 C 6.898487 6.812635 2.994238 4.224438 3.717100 13 C 4.677975 6.148058 2.759694 2.414129 2.472393 14 C 3.359903 4.914222 2.964906 1.380213 1.915795 15 C 3.708637 3.696996 2.424991 2.484034 2.968262 16 C 3.604543 2.336849 3.596016 2.817368 3.214989 17 C 4.710556 1.342356 3.981876 4.140293 4.435291 18 C 5.629569 2.405208 3.562448 5.053946 5.379205 19 C 5.814366 3.568562 2.343610 4.846178 5.136113 20 C 5.124508 4.060889 1.355048 3.793311 4.079014 21 C 2.870547 4.867083 3.273023 2.402177 3.219503 22 C 1.744328 5.042320 4.700603 2.906752 3.875366 23 C 1.715912 6.063455 7.091480 4.511563 5.438196 24 C 2.544902 6.217100 6.698504 4.942606 5.918344 25 C 3.991264 7.245533 7.752233 6.396089 7.374555 26 C 4.710633 8.116065 9.087010 7.369066 8.333687 27 C 6.084304 9.204648 10.130049 8.698920 9.670228 28 C 6.771846 9.514612 10.021823 9.166195 10.145844 29 C 6.299675 8.790336 8.834037 8.411503 9.381955 30 C 4.983756 7.644114 7.621987 7.028213 7.998077 31 C 8.202167 10.775500 11.278868 10.592566 11.572153 32 H 7.343924 6.962251 5.486186 4.580628 3.628357 33 H 7.404243 7.239245 2.698332 4.914011 4.560554 34 H 3.022832 2.588267 4.469084 2.447069 2.850897 35 H 6.247364 2.680201 4.492994 6.022490 6.399682 36 H 3.736433 5.609319 3.085281 3.329325 4.065478 37 H 2.446410 6.671245 8.125253 5.281361 6.152030 38 H 4.437068 8.114483 9.422853 7.231050 8.163045 39 H 6.782660 9.960987 11.144158 9.495260 10.453875 40 H 7.123322 9.272229 8.975395 9.023984 9.976786 41 H 4.913297 7.227482 6.696776 6.570990 7.513782 42 H 5.279104 6.486494 2.222162 3.351135 3.507648 43 H 4.676423 6.979385 3.801263 2.606229 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149262 0.000000 10 N 15.709622 14.235665 13.658442 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440183 12 C 1.319146 2.198325 1.341363 7.206259 14.606264 13 C 3.609320 2.432027 1.453021 4.882697 12.303744 14 C 4.483342 2.898645 2.443801 3.775275 11.366475 15 C 4.980078 3.824396 3.323745 3.617477 10.991879 16 C 5.603720 4.330749 4.245945 4.051093 11.169225 17 C 6.216194 5.305029 5.188445 4.849333 11.420512 18 C 6.505449 5.979330 5.563676 5.113727 11.275514 19 C 5.742625 5.452306 4.777921 5.061792 11.472181 20 C 4.829478 4.354615 3.568265 4.541850 11.492255 21 C 5.804795 4.367170 3.777134 2.407460 9.941463 22 C 7.095816 5.406798 5.046637 1.298538 8.870038 23 C 9.184211 7.243487 7.166780 2.301763 7.770744 24 C 9.314495 7.569953 7.249915 1.377109 6.862206 25 C 10.647261 8.982168 8.575220 2.457228 5.387853 26 C 11.821384 10.040870 9.745063 3.741904 4.827104 27 C 13.057285 11.340512 10.975678 4.876791 3.506118 28 C 13.242117 11.693242 11.177435 5.071496 2.591436 29 C 12.212572 10.805526 10.180389 4.217098 3.508166 30 C 10.884719 9.434444 8.843242 2.833003 4.829710 31 C 14.602450 13.098030 12.545051 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600503 16.210379 33 H 2.146465 3.227306 2.130426 7.348438 14.522001 34 H 5.889404 4.294813 4.493372 4.148718 11.268083 35 H 7.551654 7.063002 6.644058 5.529853 11.009485 36 H 6.067869 4.913159 4.058845 2.554941 9.686188 37 H 10.035470 8.012590 8.053840 3.344276 7.738805 38 H 11.857949 9.953867 9.800526 4.101632 5.628009 39 H 13.965009 12.177795 11.881983 5.842636 3.485584 40 H 12.535097 11.281358 10.550623 4.846352 3.489157 41 H 10.109797 8.807364 8.109427 2.451209 5.648230 42 H 3.933033 3.307923 2.066827 4.950817 12.109453 43 H 4.152505 2.770311 2.082224 5.049803 12.329877 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075742 3.610195 1.516141 0.000000 15 C 4.748512 4.147518 2.688463 1.558146 0.000000 16 C 5.153493 5.059474 3.900182 2.590438 1.483726 17 C 5.908334 5.761667 4.991182 3.821417 2.455347 18 C 6.492125 5.910987 5.304213 4.363910 2.818571 19 C 5.941271 4.987328 4.491116 3.864086 2.422902 20 C 4.984050 3.929949 3.168299 2.666628 1.473652 21 C 5.514694 4.809106 2.595999 1.471401 1.576114 22 C 6.628898 6.181079 3.869322 2.619494 2.689107 23 C 8.498930 8.396911 6.063802 4.791496 4.901592 24 C 8.812060 8.385771 6.017389 4.834618 4.750676 25 C 10.215645 9.658079 7.288903 6.184710 5.986760 26 C 11.294781 10.882607 8.483272 7.339630 7.202445 27 C 12.588223 12.072716 9.678452 8.584245 8.376439 28 C 12.910126 12.179146 9.842105 8.843015 8.525821 29 C 11.985292 11.104992 8.839435 7.917169 7.532866 30 C 10.620931 9.802401 7.515873 6.549920 6.205135 31 C 14.307710 13.514879 11.197288 10.235465 9.882712 32 H 1.080469 3.133793 4.463157 4.899211 5.536056 33 H 3.147857 1.079836 2.883741 4.047585 4.417629 34 H 5.199855 5.465477 4.172769 2.767811 2.221938 35 H 7.560458 6.962901 6.334098 5.356712 3.801081 36 H 5.993250 4.922229 2.756507 2.181300 2.207951 37 H 9.261953 9.314094 7.004428 5.732026 5.879291 38 H 11.216928 11.001117 8.601432 7.405140 7.374361 39 H 13.435902 13.013450 10.601808 9.482846 9.313196 40 H 12.418665 11.381282 9.209809 8.389557 7.931449 41 H 9.949251 8.987073 6.786368 5.912693 5.499362 42 H 4.146319 2.668713 1.085649 2.172398 2.890656 43 H 3.887881 3.187091 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734289 4.059669 3.632843 2.647740 22 C 3.128129 4.172708 4.686538 4.607348 3.886699 23 C 4.790090 5.656442 6.386705 6.666201 6.162331 24 C 4.884384 5.635061 6.061689 6.220507 5.790640 25 C 6.137252 6.716084 6.954596 7.133748 6.849825 26 C 7.198915 7.755582 8.104143 8.401518 8.147748 27 C 8.404967 8.861009 9.076112 9.369921 9.205026 28 C 8.695344 9.062587 9.054594 9.247675 9.157065 29 C 7.845716 8.196786 8.046675 8.117351 8.028858 30 C 6.539418 6.989669 6.936580 6.983370 6.796709 31 C 10.057193 10.353739 10.262187 10.457829 10.434444 32 H 5.712766 6.406077 7.117432 6.712080 5.850007 33 H 5.494563 6.094546 5.990083 4.894976 3.895436 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302622 2.190176 1.088157 2.157921 3.323708 36 H 3.480819 4.386719 4.374298 3.697517 2.720654 37 H 5.621169 6.436079 7.254285 7.636091 7.173251 38 H 7.241283 7.862709 8.394049 8.766188 8.459479 39 H 9.260137 9.711722 9.997768 10.355064 10.196859 40 H 8.343321 8.613618 8.285675 8.266410 8.245414 41 H 5.996385 6.431555 6.234611 6.137978 5.939591 42 H 4.294286 5.224988 5.239456 4.222165 2.925570 43 H 4.685454 5.878161 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705140 4.230784 32 H 6.348452 7.350289 9.046747 9.484217 10.919362 33 H 5.014039 6.459850 8.786271 8.610972 9.787365 34 H 2.967345 3.102837 4.351232 4.743618 6.085955 35 H 4.877099 5.313061 6.774178 6.362264 7.073268 36 H 1.084869 2.121854 4.471040 3.898650 4.925915 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206887 7.345987 43 H 3.050942 4.061712 6.028467 6.063848 7.327092 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255539 13.655728 12.788389 11.412781 33 H 11.072750 12.192589 12.176350 11.025956 9.778849 34 H 7.005880 8.283847 8.744295 8.033649 6.708559 35 H 8.162929 9.021204 8.927931 7.947599 6.963079 36 H 6.255239 7.311940 7.287587 6.188072 4.900785 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622678 9.728013 9.736713 8.631425 7.368777 43 H 8.446333 9.647076 9.872821 8.940182 7.632235 31 32 33 34 35 31 C 0.000000 32 H 15.068104 0.000000 33 H 13.463366 4.162533 0.000000 34 H 10.136915 5.622691 6.053725 0.000000 35 H 10.050551 8.158404 6.985620 4.186687 0.000000 36 H 8.601255 6.922399 4.898856 3.975932 5.121004 37 H 6.633199 9.729432 9.759402 5.055992 7.586261 38 H 4.580809 11.775664 11.291991 6.888604 8.508631 39 H 2.671459 14.060663 13.174294 9.059563 9.920989 40 H 2.672927 13.270484 11.201627 8.650089 8.128431 41 H 4.597317 10.792749 8.889343 6.311454 6.307754 42 H 11.037740 5.196473 2.577771 4.780637 6.213936 43 H 11.225277 4.789990 3.559148 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619231 2.249335 0.000000 39 H 8.315918 4.701401 2.453659 0.000000 40 H 6.497789 6.335631 4.948827 4.293529 0.000000 41 H 4.081660 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872154 10.704117 8.879237 43 H 3.184674 6.905689 8.509007 10.529459 9.356879 41 42 43 41 H 0.000000 42 H 6.531899 0.000000 43 H 6.980848 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183514 0.0636780 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2417288194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000019 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2342 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3204. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000704 0.000000070 -0.000000197 2 9 0.000000159 0.000001129 -0.000000172 3 9 0.000000776 -0.000000191 0.000000223 4 8 -0.000000349 -0.000000119 -0.000000114 5 1 -0.000000464 -0.000000051 -0.000000046 6 7 0.000000325 -0.000000398 0.000000047 7 7 -0.000000219 -0.000000363 0.000000043 8 7 -0.000000032 -0.000000611 -0.000000024 9 7 -0.000000139 -0.000000055 0.000000028 10 7 -0.000000059 0.000000089 0.000000010 11 6 -0.000000090 -0.000000250 0.000000179 12 6 0.000000437 -0.000000590 0.000000329 13 6 0.000000092 -0.000000600 0.000000233 14 6 -0.000000024 -0.000000238 -0.000000052 15 6 0.000000172 -0.000000046 0.000000093 16 6 0.000000178 0.000000490 -0.000000070 17 6 0.000000545 0.000000810 -0.000000073 18 6 0.000000765 0.000000754 0.000000089 19 6 0.000000780 0.000000517 0.000000109 20 6 0.000000753 -0.000000001 0.000000213 21 6 0.000000018 -0.000000177 -0.000000049 22 6 -0.000000149 -0.000000090 -0.000000027 23 6 -0.000000681 0.000000172 -0.000000224 24 6 -0.000000358 0.000000060 -0.000000103 25 6 -0.000000280 0.000000067 -0.000000087 26 6 -0.000000574 0.000000143 -0.000000236 27 6 -0.000000534 0.000000183 -0.000000161 28 6 -0.000000186 0.000000062 -0.000000046 29 6 0.000000128 -0.000000021 0.000000065 30 6 0.000000066 -0.000000096 0.000000007 31 6 -0.000000035 0.000000050 -0.000000060 32 1 -0.000000223 -0.000000143 -0.000000008 33 1 0.000000633 -0.000000693 0.000000314 34 1 -0.000000178 0.000000613 -0.000000157 35 1 0.000000956 0.000000943 0.000000066 36 1 0.000000254 -0.000000374 0.000000166 37 1 -0.000000963 0.000000277 -0.000000334 38 1 -0.000000874 0.000000268 -0.000000290 39 1 -0.000000739 0.000000257 -0.000000256 40 1 0.000000397 -0.000000143 0.000000131 41 1 0.000000265 -0.000000143 0.000000103 42 1 0.000000306 -0.000000740 0.000000224 43 1 -0.000000153 -0.000000823 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001129 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000044 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.03D-10 DEPred=-2.60D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.45134192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71126 0.28874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 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D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000024 0.000004 NO Predicted change in Energy=-8.847045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674411 5.298335 7.287580 2 9 0 -1.138055 7.910579 3.752463 3 9 0 3.818690 9.714059 3.890302 4 8 0 3.131788 5.688421 4.876425 5 1 0 3.392933 5.428575 3.966930 6 7 0 5.362009 7.361404 0.982707 7 7 0 4.546652 5.968696 2.548574 8 7 0 5.013006 7.103285 3.124369 9 7 0 2.002964 7.549959 8.467925 10 7 0 -0.396929 9.351701 15.462541 11 6 0 4.776056 6.175416 1.265686 12 6 0 5.488616 7.918872 2.171549 13 6 0 4.923093 7.276432 4.564232 14 6 0 3.513661 7.003139 5.051568 15 6 0 2.371907 8.053205 4.904680 16 6 0 1.031609 7.535114 4.535054 17 6 0 0.075976 8.370234 4.094173 18 6 0 0.272278 9.802960 4.216019 19 6 0 1.549429 10.217247 4.189903 20 6 0 2.586970 9.407346 4.364588 21 6 0 3.010207 7.632042 6.282841 22 6 0 2.259038 6.940580 7.350210 23 6 0 1.041814 5.497516 8.870142 24 6 0 1.310586 6.747816 9.347474 25 6 0 0.937084 7.290388 10.666672 26 6 0 0.276710 6.508467 11.620255 27 6 0 -0.068638 7.033707 12.852562 28 6 0 0.244931 8.362048 13.155131 29 6 0 0.905573 9.152202 12.211247 30 6 0 1.246222 8.617251 10.980718 31 6 0 -0.110359 8.910290 14.432082 32 1 0 4.511043 5.444713 0.515184 33 1 0 5.902958 8.892664 2.386248 34 1 0 0.828070 6.477929 4.636201 35 1 0 -0.575460 10.420218 4.506568 36 1 0 3.610376 8.438046 6.691616 37 1 0 0.516736 4.688295 9.354598 38 1 0 0.028891 5.475505 11.404430 39 1 0 -0.579940 6.420427 13.585460 40 1 0 1.148391 10.182071 12.446469 41 1 0 1.757913 9.222407 10.243112 42 1 0 5.251693 8.282830 4.804688 43 1 0 5.584095 6.553606 5.049822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844255 4.942958 4.201195 0.000000 5 H 3.741255 5.170705 4.307263 0.981273 0.000000 6 N 7.589866 7.086888 4.046101 4.788925 4.064318 7 N 5.581875 6.126676 4.044491 2.738482 1.906446 8 N 5.633506 6.235526 2.971395 2.934369 2.477741 9 N 2.563391 5.677290 5.379110 4.199814 5.166356 10 N 9.356828 11.821676 12.321505 11.744672 12.724113 11 C 6.830276 6.646169 4.508564 3.997276 3.125303 12 C 6.898489 6.812645 2.994238 4.224442 3.717104 13 C 4.677973 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914222 2.964906 1.380213 1.915794 15 C 3.708642 3.696996 2.424991 2.484034 2.968257 16 C 3.604549 2.336849 3.596016 2.817368 3.214984 17 C 4.710563 1.342356 3.981876 4.140293 4.435285 18 C 5.629575 2.405208 3.562448 5.053946 5.379199 19 C 5.814372 3.568562 2.343610 4.846178 5.136108 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870548 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042313 4.700603 2.906753 3.875366 23 C 1.715912 6.063442 7.091480 4.511564 5.438197 24 C 2.544903 6.217074 6.698501 4.942608 5.918346 25 C 3.991265 7.245490 7.752228 6.396092 7.374556 26 C 4.710633 8.116011 9.087003 7.369070 8.333690 27 C 6.084305 9.204583 10.130041 8.698924 9.670231 28 C 6.771847 9.514548 10.021814 9.166199 10.145847 29 C 6.299675 8.790282 8.834029 8.411505 9.381956 30 C 4.983756 7.644071 7.621980 7.028215 7.998077 31 C 8.202167 10.775428 11.278857 10.592570 11.572156 32 H 7.343927 6.962240 5.486173 4.580629 3.628359 33 H 7.404247 7.239261 2.698340 4.914014 4.560559 34 H 3.022838 2.588267 4.469084 2.447069 2.850892 35 H 6.247370 2.680201 4.492994 6.022490 6.399676 36 H 3.736432 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671233 8.125253 5.281362 6.152031 38 H 4.437069 8.114428 9.422847 7.231055 8.163050 39 H 6.782660 9.960917 11.144149 9.495265 10.453880 40 H 7.123322 9.272176 8.975385 9.023986 9.976786 41 H 4.913297 7.227451 6.696770 6.570991 7.513781 42 H 5.279102 6.486496 2.222165 3.351135 3.507649 43 H 4.676419 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709623 14.235669 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606270 13 C 3.609320 2.432028 1.453021 4.882703 12.303761 14 C 4.483344 2.898642 2.443800 3.775276 11.366478 15 C 4.980078 3.824387 3.323743 3.617469 10.991859 16 C 5.603723 4.330739 4.245943 4.051077 11.169185 17 C 6.216197 5.305017 5.188443 4.849313 11.420451 18 C 6.505449 5.979317 5.563673 5.113706 11.275449 19 C 5.742623 5.452293 4.777917 5.061777 11.472134 20 C 4.829476 4.354604 3.568261 4.541841 11.492229 21 C 5.804795 4.367166 3.777133 2.407460 9.941463 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184214 7.243488 7.166782 2.301763 7.770744 24 C 9.314497 7.569954 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575225 2.457228 5.387853 26 C 11.821388 10.040875 9.745070 3.741904 4.827104 27 C 13.057288 11.340517 10.975686 4.876792 3.506118 28 C 13.242118 11.693246 11.177442 5.071496 2.591436 29 C 12.212571 10.805527 10.180394 4.217097 3.508166 30 C 10.884718 9.434445 8.843245 2.833002 4.829710 31 C 14.602451 13.098034 12.545060 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210375 33 H 2.146465 3.227306 2.130426 7.348442 14.522009 34 H 5.889410 4.294806 4.493372 4.148703 11.268045 35 H 7.551654 7.062990 6.644055 5.529828 11.009403 36 H 6.067868 4.913156 4.058844 2.554945 9.686196 37 H 10.035474 8.012591 8.053842 3.344276 7.738805 38 H 11.857954 9.953873 9.800535 4.101633 5.628009 39 H 13.965013 12.177802 11.881993 5.842637 3.485584 40 H 12.535094 11.281358 10.550627 4.846352 3.489158 41 H 10.109795 8.807362 8.109427 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950822 12.109470 43 H 4.152504 2.770316 2.082224 5.049816 12.329911 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558146 0.000000 16 C 5.153487 5.059480 3.900182 2.590438 1.483725 17 C 5.908326 5.761673 4.991182 3.821417 2.455346 18 C 6.492115 5.910992 5.304213 4.363910 2.818570 19 C 5.941260 4.987332 4.491116 3.864087 2.422902 20 C 4.984040 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471400 1.576113 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498932 8.396914 6.063805 4.791496 4.901589 24 C 8.812061 8.385774 6.017395 4.834619 4.750669 25 C 10.215645 9.658083 7.288912 6.184712 5.986748 26 C 11.294784 10.882613 8.483284 7.339633 7.202431 27 C 12.588225 12.072723 9.678466 8.584248 8.376423 28 C 12.910126 12.179151 9.842119 8.843018 8.525804 29 C 11.985290 11.104995 8.839446 7.917171 7.532851 30 C 10.620929 9.802403 7.515881 6.549921 6.205123 31 C 14.307710 13.514885 11.197303 10.235468 9.882693 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883739 4.047588 4.417637 34 H 5.199853 5.465484 4.172769 2.767811 2.221938 35 H 7.560449 6.962906 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261956 9.314098 7.004430 5.732027 5.879289 38 H 11.216933 11.001124 8.601445 7.405143 7.374348 39 H 13.435905 13.013458 10.601824 9.482850 9.313179 40 H 12.418661 11.381283 9.209819 8.389557 7.931433 41 H 9.949247 8.987073 6.786373 5.912692 5.499352 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887883 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647741 22 C 3.128124 4.172702 4.686533 4.607345 3.886697 23 C 4.790083 5.656432 6.386697 6.666196 6.162329 24 C 4.884369 5.635040 6.061668 6.220493 5.790632 25 C 6.137229 6.716050 6.954561 7.133724 6.849811 26 C 7.198886 7.755539 8.104099 8.401488 8.147731 27 C 8.404933 8.860959 9.076060 9.369884 9.205006 28 C 8.695310 9.062536 9.054540 9.247637 9.157044 29 C 7.845687 8.196742 8.046628 8.117316 8.028839 30 C 6.539394 6.989634 6.936543 6.983344 6.796693 31 C 10.057156 10.353683 10.262126 10.457785 10.434419 32 H 5.712757 6.406064 7.117418 6.712064 5.849994 33 H 5.494575 6.094560 5.990097 4.894988 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621163 6.436071 7.254278 7.636088 7.173250 38 H 7.241255 7.862667 8.394008 8.766160 8.459464 39 H 9.260101 9.711668 9.997712 10.355025 10.196838 40 H 8.343292 8.613575 8.285627 8.266375 8.245394 41 H 5.996366 6.431529 6.234582 6.137957 5.939578 42 H 4.294286 5.224989 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046749 9.484216 10.919360 33 H 5.014042 6.459853 8.786275 8.610977 9.787370 34 H 2.967343 3.102831 4.351224 4.743602 6.085932 35 H 4.877097 5.313055 6.774168 6.362238 7.073225 36 H 1.084869 2.121854 4.471041 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481433 6.206891 7.345996 43 H 3.050944 4.061717 6.028473 6.063861 7.327112 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255538 13.655725 12.788385 11.412777 33 H 11.072757 12.192596 12.176356 11.025961 9.778852 34 H 7.005851 8.283814 8.744262 8.033621 6.708536 35 H 8.162876 9.021139 8.927863 7.947540 6.963033 36 H 6.255245 7.311947 7.287593 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728027 9.736726 8.631436 7.368785 43 H 8.446358 9.647105 9.872850 8.940205 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136880 5.622687 6.053736 0.000000 35 H 10.050475 8.158389 6.985633 4.186687 0.000000 36 H 8.601262 6.922396 4.898857 3.975930 5.121002 37 H 6.633199 9.729435 9.759406 5.055985 7.586252 38 H 4.580809 11.775667 11.291999 6.888575 8.508580 39 H 2.671459 14.060663 13.174303 9.059528 9.920919 40 H 2.672927 13.270477 11.201630 8.650062 8.128371 41 H 4.597317 10.792743 8.889344 6.311436 6.307719 42 H 11.037755 5.196472 2.577769 4.780638 6.213937 43 H 11.225309 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497794 6.335631 4.948827 4.293529 0.000000 41 H 4.081662 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872166 10.704132 8.879247 43 H 3.184677 6.905694 8.509033 10.529491 9.356902 41 42 43 41 H 0.000000 42 H 6.531903 0.000000 43 H 6.980862 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183527 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2426032697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3059 3017. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2848 1708. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000635 0.000000133 -0.000000270 2 9 0.000000282 0.000001178 -0.000000205 3 9 0.000000688 -0.000000277 0.000000307 4 8 -0.000000454 -0.000000123 -0.000000084 5 1 -0.000000408 -0.000000154 -0.000000109 6 7 0.000000254 -0.000000524 0.000000259 7 7 -0.000000187 -0.000000354 -0.000000023 8 7 0.000000132 -0.000000443 0.000000303 9 7 -0.000000077 -0.000000126 -0.000000001 10 7 0.000000072 -0.000000003 -0.000000111 11 6 -0.000000009 -0.000000302 -0.000000085 12 6 0.000000350 -0.000000530 0.000000110 13 6 0.000000028 -0.000000561 0.000000107 14 6 -0.000000055 -0.000000235 0.000000078 15 6 0.000000236 0.000000212 0.000000035 16 6 0.000000160 0.000000502 -0.000000038 17 6 0.000000338 0.000000699 -0.000000010 18 6 0.000000741 0.000000785 -0.000000024 19 6 0.000001116 0.000000264 0.000000206 20 6 0.000000678 0.000000129 0.000000127 21 6 0.000000026 -0.000000183 0.000000107 22 6 -0.000000265 -0.000000050 -0.000000047 23 6 -0.000000732 0.000000199 -0.000000220 24 6 -0.000000385 0.000000106 -0.000000095 25 6 -0.000000344 0.000000044 -0.000000100 26 6 -0.000000534 0.000000211 -0.000000243 27 6 -0.000000510 -0.000000043 -0.000000249 28 6 -0.000000093 0.000000023 -0.000000156 29 6 0.000000211 0.000000028 -0.000000130 30 6 0.000000001 -0.000000092 -0.000000017 31 6 -0.000000240 0.000000240 0.000000348 32 1 -0.000000204 -0.000000188 -0.000000019 33 1 0.000000620 -0.000000701 0.000000334 34 1 -0.000000187 0.000000536 -0.000000178 35 1 0.000000889 0.000000976 0.000000057 36 1 0.000000253 -0.000000401 0.000000153 37 1 -0.000000954 0.000000267 -0.000000311 38 1 -0.000000845 0.000000258 -0.000000267 39 1 -0.000000722 0.000000250 -0.000000195 40 1 0.000000393 -0.000000100 0.000000173 41 1 0.000000235 -0.000000136 0.000000115 42 1 0.000000326 -0.000000688 0.000000243 43 1 -0.000000189 -0.000000826 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001178 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000062 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.27D-11 DEPred=-8.85D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.29900748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29628 0.70372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.146682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674393 5.298342 7.287574 2 9 0 -1.138054 7.910581 3.752444 3 9 0 3.818690 9.714060 3.890301 4 8 0 3.131783 5.688423 4.876426 5 1 0 3.392933 5.428575 3.966934 6 7 0 5.362019 7.361397 0.982714 7 7 0 4.546661 5.968691 2.548582 8 7 0 5.013009 7.103283 3.124376 9 7 0 2.002956 7.549962 8.467923 10 7 0 -0.396905 9.351690 15.462555 11 6 0 4.776069 6.175409 1.265694 12 6 0 5.488620 7.918870 2.171555 13 6 0 4.923090 7.276434 4.564238 14 6 0 3.513656 7.003142 5.051569 15 6 0 2.371902 8.053208 4.904676 16 6 0 1.031606 7.535116 4.535044 17 6 0 0.075976 8.370237 4.094159 18 6 0 0.272277 9.802963 4.216003 19 6 0 1.549428 10.217249 4.189892 20 6 0 2.586969 9.407348 4.364582 21 6 0 3.010198 7.632047 6.282840 22 6 0 2.259026 6.940585 7.350207 23 6 0 1.041799 5.497522 8.870136 24 6 0 1.310577 6.747820 9.347472 25 6 0 0.937081 7.290389 10.666673 26 6 0 0.276720 6.508463 11.620261 27 6 0 -0.068622 7.033700 12.852571 28 6 0 0.244941 8.362043 13.155138 29 6 0 0.905570 9.152202 12.211249 30 6 0 1.246213 8.617254 10.980717 31 6 0 -0.110341 8.910281 14.432093 32 1 0 4.511060 5.444703 0.515193 33 1 0 5.902959 8.892663 2.386253 34 1 0 0.828067 6.477932 4.636191 35 1 0 -0.575462 10.420221 4.506548 36 1 0 3.610366 8.438051 6.691615 37 1 0 0.516717 4.688303 9.354591 38 1 0 0.028907 5.475499 11.404438 39 1 0 -0.579913 6.420416 13.585473 40 1 0 1.148385 10.182072 12.446470 41 1 0 1.757895 9.222413 10.243108 42 1 0 5.251689 8.282832 4.804693 43 1 0 5.584090 6.553609 5.049832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218313 0.000000 3 F 5.969761 5.276444 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170707 4.307264 0.981273 0.000000 6 N 7.589864 7.086886 4.046103 4.788923 4.064316 7 N 5.581876 6.126680 4.044495 2.738483 1.906446 8 N 5.633506 6.235526 2.971396 2.934369 2.477740 9 N 2.563391 5.677301 5.379112 4.199813 5.166355 10 N 9.356828 11.821709 12.321511 11.744671 12.724111 11 C 6.830276 6.646171 4.508568 3.997275 3.125303 12 C 6.898488 6.812642 2.994238 4.224441 3.717103 13 C 4.677974 6.148058 2.759694 2.414129 2.472394 14 C 3.359903 4.914222 2.964906 1.380213 1.915794 15 C 3.708639 3.696996 2.424991 2.484034 2.968259 16 C 3.604546 2.336849 3.596016 2.817368 3.214986 17 C 4.710560 1.342356 3.981876 4.140293 4.435287 18 C 5.629572 2.405208 3.562448 5.053946 5.379200 19 C 5.814369 3.568562 2.343610 4.846178 5.136109 20 C 5.124510 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042316 4.700603 2.906752 3.875366 23 C 1.715912 6.063447 7.091480 4.511563 5.438197 24 C 2.544903 6.217085 6.698503 4.942607 5.918345 25 C 3.991264 7.245508 7.752231 6.396091 7.374556 26 C 4.710633 8.116038 9.087007 7.369068 8.333689 27 C 6.084305 9.204614 10.130045 8.698922 9.670229 28 C 6.771846 9.514575 10.021818 9.166197 10.145846 29 C 6.299675 8.790302 8.834033 8.411505 9.381956 30 C 4.983756 7.644086 7.621983 7.028214 7.998077 31 C 8.202167 10.775459 11.278862 10.592569 11.572155 32 H 7.343926 6.962244 5.486177 4.580629 3.628358 33 H 7.404246 7.239256 2.698338 4.914013 4.560557 34 H 3.022834 2.588267 4.469084 2.447069 2.850894 35 H 6.247367 2.680201 4.492994 6.022490 6.399677 36 H 3.736432 5.609318 3.085282 3.329325 4.065478 37 H 2.446410 6.671237 8.125253 5.281361 6.152030 38 H 4.437069 8.114458 9.422851 7.231052 8.163047 39 H 6.782660 9.960952 11.144154 9.495262 10.453877 40 H 7.123322 9.272193 8.975389 9.023986 9.976787 41 H 4.913297 7.227457 6.696772 6.570991 7.513782 42 H 5.279103 6.486495 2.222164 3.351135 3.507649 43 H 4.676421 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149264 0.000000 10 N 15.709623 14.235667 13.658447 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206261 14.606268 13 C 3.609320 2.432028 1.453021 4.882700 12.303754 14 C 4.483344 2.898643 2.443800 3.775276 11.366477 15 C 4.980079 3.824390 3.323744 3.617473 10.991868 16 C 5.603723 4.330742 4.245944 4.051084 11.169202 17 C 6.216197 5.305022 5.188444 4.849322 11.420477 18 C 6.505450 5.979322 5.563674 5.113716 11.275477 19 C 5.742624 5.452297 4.777919 5.061784 11.472155 20 C 4.829477 4.354607 3.568263 4.541846 11.492241 21 C 5.804795 4.367167 3.777134 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184213 7.243488 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249917 1.377109 6.862206 25 C 10.647262 8.982169 8.575223 2.457228 5.387853 26 C 11.821386 10.040872 9.745066 3.741904 4.827104 27 C 13.057287 11.340514 10.975682 4.876792 3.506118 28 C 13.242118 11.693244 11.177439 5.071496 2.591436 29 C 12.212572 10.805527 10.180392 4.217098 3.508166 30 C 10.884719 9.434445 8.843244 2.833003 4.829710 31 C 14.602451 13.098033 12.545056 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600502 16.210377 33 H 2.146465 3.227306 2.130426 7.348440 14.522006 34 H 5.889409 4.294809 4.493372 4.148709 11.268061 35 H 7.551655 7.062994 6.644056 5.529839 11.009439 36 H 6.067869 4.913157 4.058844 2.554943 9.686193 37 H 10.035473 8.012591 8.053841 3.344276 7.738805 38 H 11.857952 9.953870 9.800530 4.101632 5.628009 39 H 13.965011 12.177799 11.881988 5.842637 3.485584 40 H 12.535096 11.281359 10.550626 4.846352 3.489158 41 H 10.109797 8.807363 8.109428 2.451209 5.648230 42 H 3.933032 3.307923 2.066826 4.950820 12.109463 43 H 4.152504 2.770314 2.082224 5.049811 12.329897 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075742 3.610196 1.516141 0.000000 15 C 4.748508 4.147521 2.688463 1.558146 0.000000 16 C 5.153489 5.059479 3.900182 2.590438 1.483725 17 C 5.908329 5.761672 4.991182 3.821417 2.455346 18 C 6.492119 5.910991 5.304213 4.363910 2.818571 19 C 5.941264 4.987331 4.491116 3.864086 2.422902 20 C 4.984044 3.929951 3.168299 2.666628 1.473652 21 C 5.514693 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498932 8.396913 6.063804 4.791496 4.901590 24 C 8.812061 8.385773 6.017393 4.834618 4.750672 25 C 10.215645 9.658081 7.288908 6.184711 5.986754 26 C 11.294783 10.882610 8.483278 7.339631 7.202438 27 C 12.588224 12.072720 9.678459 8.584246 8.376431 28 C 12.910126 12.179149 9.842113 8.843017 8.525812 29 C 11.985291 11.104995 8.839443 7.917171 7.532856 30 C 10.620930 9.802403 7.515879 6.549921 6.205127 31 C 14.307711 13.514883 11.197297 10.235467 9.882701 32 H 1.080469 3.133793 4.463158 4.899210 5.536051 33 H 3.147857 1.079836 2.883740 4.047587 4.417635 34 H 5.199855 5.465482 4.172769 2.767811 2.221938 35 H 7.560452 6.962904 6.334098 5.356712 3.801081 36 H 5.993249 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004429 5.732027 5.879290 38 H 11.216931 11.001121 8.601438 7.405141 7.374355 39 H 13.435904 13.013454 10.601816 9.482848 9.313187 40 H 12.418663 11.381284 9.209817 8.389558 7.931439 41 H 9.949249 8.987074 6.786373 5.912693 5.499355 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887883 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734289 4.059668 3.632843 2.647740 22 C 3.128126 4.172705 4.686535 4.607347 3.886698 23 C 4.790086 5.656436 6.386701 6.666198 6.162330 24 C 4.884375 5.635049 6.061678 6.220500 5.790635 25 C 6.137239 6.716064 6.954577 7.133735 6.849817 26 C 7.198901 7.755560 8.104121 8.401503 8.147739 27 C 8.404949 8.860983 9.076086 9.369902 9.205016 28 C 8.695324 9.062558 9.054564 9.247654 9.157053 29 C 7.845697 8.196758 8.046646 8.117330 8.028847 30 C 6.539402 6.989647 6.936556 6.983353 6.796699 31 C 10.057172 10.353707 10.262153 10.457805 10.434430 32 H 5.712761 6.406069 7.117423 6.712070 5.849998 33 H 5.494571 6.094555 5.990093 4.894985 3.895443 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386718 4.374298 3.697517 2.720655 37 H 5.621165 6.436074 7.254281 7.636089 7.173250 38 H 7.241270 7.862690 8.394031 8.766176 8.459473 39 H 9.260119 9.711696 9.997740 10.355046 10.196849 40 H 8.343301 8.613589 8.285643 8.266387 8.245401 41 H 5.996370 6.431534 6.234588 6.137962 5.939582 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350289 9.046748 9.484217 10.919361 33 H 5.014041 6.459852 8.786274 8.610975 9.787368 34 H 2.967344 3.102834 4.351227 4.743609 6.085941 35 H 4.877098 5.313058 6.774172 6.362250 7.073244 36 H 1.084869 2.121854 4.471040 3.898652 4.925917 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206889 7.345992 43 H 3.050943 4.061715 6.028470 6.063855 7.327103 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932467 13.255539 13.655726 12.788387 11.412779 33 H 11.072754 12.192593 12.176354 11.025960 9.778852 34 H 7.005865 8.283829 8.744276 8.033631 6.708543 35 H 8.162903 9.021170 8.927893 7.947562 6.963049 36 H 6.255242 7.311944 7.287591 6.188076 4.900788 37 H 2.916135 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622684 9.728020 9.736721 8.631432 7.368782 43 H 8.446346 9.647091 9.872838 8.940197 7.632248 31 32 33 34 35 31 C 0.000000 32 H 15.068102 0.000000 33 H 13.463370 4.162533 0.000000 34 H 10.136894 5.622689 6.053733 0.000000 35 H 10.050508 8.158395 6.985629 4.186687 0.000000 36 H 8.601259 6.922397 4.898857 3.975931 5.121003 37 H 6.633199 9.729434 9.759405 5.055988 7.586256 38 H 4.580810 11.775666 11.291995 6.888591 8.508609 39 H 2.671459 14.060663 13.174299 9.059545 9.920955 40 H 2.672927 13.270480 11.201630 8.650071 8.128391 41 H 4.597318 10.792745 8.889345 6.311440 6.307727 42 H 11.037749 5.196472 2.577770 4.780638 6.213937 43 H 11.225296 4.789992 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619233 2.249335 0.000000 39 H 8.315922 4.701401 2.453659 0.000000 40 H 6.497793 6.335631 4.948827 4.293529 0.000000 41 H 4.081663 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872159 10.704124 8.879244 43 H 3.184676 6.905692 8.509018 10.529475 9.356895 41 42 43 41 H 0.000000 42 H 6.531904 0.000000 43 H 6.980859 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183521 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2422234248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000020 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2687 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3193 1143. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000658 0.000000095 -0.000000185 2 9 0.000000337 0.000001182 -0.000000147 3 9 0.000000836 -0.000000223 0.000000241 4 8 -0.000000410 -0.000000103 -0.000000100 5 1 -0.000000440 -0.000000119 -0.000000085 6 7 0.000000297 -0.000000411 0.000000142 7 7 -0.000000178 -0.000000254 0.000000042 8 7 0.000000105 -0.000000532 0.000000068 9 7 -0.000000124 -0.000000055 -0.000000016 10 7 -0.000000037 0.000000072 -0.000000039 11 6 -0.000000101 -0.000000353 0.000000065 12 6 0.000000374 -0.000000594 0.000000322 13 6 0.000000067 -0.000000605 0.000000099 14 6 -0.000000032 -0.000000282 0.000000069 15 6 0.000000313 0.000000067 0.000000071 16 6 0.000000073 0.000000514 -0.000000116 17 6 0.000000327 0.000000877 -0.000000082 18 6 0.000000800 0.000000694 0.000000086 19 6 0.000000839 0.000000380 0.000000178 20 6 0.000000597 0.000000107 0.000000155 21 6 0.000000065 -0.000000190 0.000000032 22 6 -0.000000223 -0.000000063 -0.000000033 23 6 -0.000000703 0.000000159 -0.000000236 24 6 -0.000000368 0.000000034 -0.000000147 25 6 -0.000000302 0.000000057 -0.000000090 26 6 -0.000000597 0.000000171 -0.000000172 27 6 -0.000000518 0.000000199 -0.000000170 28 6 -0.000000159 0.000000053 -0.000000062 29 6 0.000000114 -0.000000065 0.000000066 30 6 0.000000058 -0.000000044 0.000000039 31 6 -0.000000055 0.000000043 -0.000000045 32 1 -0.000000240 -0.000000175 -0.000000049 33 1 0.000000644 -0.000000708 0.000000315 34 1 -0.000000182 0.000000512 -0.000000158 35 1 0.000000967 0.000000929 0.000000047 36 1 0.000000253 -0.000000386 0.000000157 37 1 -0.000000948 0.000000282 -0.000000323 38 1 -0.000000859 0.000000252 -0.000000289 39 1 -0.000000731 0.000000269 -0.000000264 40 1 0.000000397 -0.000000142 0.000000138 41 1 0.000000273 -0.000000144 0.000000103 42 1 0.000000326 -0.000000695 0.000000244 43 1 -0.000000194 -0.000000807 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000028 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 5.00D-12 DEPred=-1.15D-11 R=-4.36D-01 Trust test=-4.36D-01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.59267635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76055 0.23945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 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0.00000 -0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 -0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 -0.00000 -0.00000 -0.00000 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-0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 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 0.000008 0.000004 NO Predicted change in Energy=-2.721536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674405 5.298337 7.287578 2 9 0 -1.138054 7.910584 3.752458 3 9 0 3.818693 9.714059 3.890302 4 8 0 3.131786 5.688421 4.876425 5 1 0 3.392931 5.428575 3.966931 6 7 0 5.362011 7.361401 0.982709 7 7 0 4.546653 5.968694 2.548576 8 7 0 5.013007 7.103283 3.124371 9 7 0 2.002962 7.549960 8.467924 10 7 0 -0.396924 9.351698 15.462545 11 6 0 4.776058 6.175413 1.265688 12 6 0 5.488617 7.918870 2.171550 13 6 0 4.923092 7.276431 4.564234 14 6 0 3.513660 7.003139 5.051568 15 6 0 2.371907 8.053206 4.904680 16 6 0 1.031608 7.535117 4.535051 17 6 0 0.075977 8.370238 4.094170 18 6 0 0.272280 9.802964 4.216016 19 6 0 1.549431 10.217249 4.189901 20 6 0 2.586972 9.407347 4.364587 21 6 0 3.010205 7.632043 6.282841 22 6 0 2.259034 6.940582 7.350209 23 6 0 1.041809 5.497517 8.870140 24 6 0 1.310583 6.747817 9.347473 25 6 0 0.937083 7.290388 10.666673 26 6 0 0.276720 6.508463 11.620260 27 6 0 -0.068627 7.033703 12.852567 28 6 0 0.244933 8.362046 13.155132 29 6 0 0.905564 9.152204 12.211244 30 6 0 1.246212 8.617254 10.980715 31 6 0 -0.110355 8.910287 14.432085 32 1 0 4.511045 5.444710 0.515185 33 1 0 5.902960 8.892662 2.386250 34 1 0 0.828068 6.477932 4.636198 35 1 0 -0.575457 10.420223 4.506564 36 1 0 3.610375 8.438046 6.691617 37 1 0 0.516729 4.688298 9.354595 38 1 0 0.028909 5.475499 11.404438 39 1 0 -0.579921 6.420419 13.585469 40 1 0 1.148376 10.182075 12.446464 41 1 0 1.757896 9.222412 10.243106 42 1 0 5.251693 8.282829 4.804690 43 1 0 5.584093 6.553604 5.049825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170705 4.307264 0.981273 0.000000 6 N 7.589865 7.086886 4.046101 4.788924 4.064317 7 N 5.581875 6.126677 4.044492 2.738482 1.906445 8 N 5.633505 6.235525 2.971396 2.934369 2.477741 9 N 2.563391 5.677292 5.379110 4.199814 5.166356 10 N 9.356828 11.821684 12.321507 11.744672 12.724112 11 C 6.830276 6.646169 4.508565 3.997276 3.125303 12 C 6.898489 6.812643 2.994238 4.224441 3.717104 13 C 4.677973 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708641 3.696996 2.424991 2.484034 2.968258 16 C 3.604549 2.336849 3.596016 2.817368 3.214984 17 C 4.710563 1.342356 3.981876 4.140293 4.435285 18 C 5.629575 2.405208 3.562448 5.053946 5.379199 19 C 5.814372 3.568562 2.343610 4.846178 5.136108 20 C 5.124512 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867081 3.273024 2.402177 3.219502 22 C 1.744328 5.042313 4.700603 2.906752 3.875366 23 C 1.715912 6.063444 7.091480 4.511563 5.438197 24 C 2.544903 6.217077 6.698502 4.942608 5.918345 25 C 3.991265 7.245495 7.752229 6.396091 7.374556 26 C 4.710633 8.116023 9.087005 7.369069 8.333689 27 C 6.084305 9.204595 10.130043 8.698923 9.670230 28 C 6.771847 9.514555 10.021815 9.166198 10.145846 29 C 6.299675 8.790282 8.834029 8.411506 9.381957 30 C 4.983756 7.644069 7.621981 7.028215 7.998078 31 C 8.202167 10.775435 11.278859 10.592570 11.572156 32 H 7.343926 6.962240 5.486174 4.580629 3.628358 33 H 7.404246 7.239259 2.698339 4.914014 4.560558 34 H 3.022837 2.588267 4.469084 2.447069 2.850893 35 H 6.247370 2.680201 4.492994 6.022490 6.399676 36 H 3.736432 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671235 8.125253 5.281361 6.152030 38 H 4.437069 8.114446 9.422849 7.231053 8.163048 39 H 6.782660 9.960933 11.144152 9.495263 10.453878 40 H 7.123322 9.272172 8.975385 9.023987 9.976787 41 H 4.913297 7.227442 6.696769 6.570992 7.513782 42 H 5.279102 6.486496 2.222165 3.351135 3.507649 43 H 4.676419 6.979385 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235669 13.658450 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606270 13 C 3.609320 2.432028 1.453021 4.882702 12.303759 14 C 4.483344 2.898642 2.443800 3.775276 11.366478 15 C 4.980078 3.824388 3.323743 3.617470 10.991861 16 C 5.603722 4.330739 4.245943 4.051079 11.169189 17 C 6.216196 5.305018 5.188444 4.849315 11.420457 18 C 6.505449 5.979318 5.563673 5.113708 11.275455 19 C 5.742623 5.452294 4.777918 5.061778 11.472139 20 C 4.829476 4.354604 3.568262 4.541842 11.492232 21 C 5.804795 4.367166 3.777133 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184213 7.243488 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575225 2.457228 5.387853 26 C 11.821387 10.040873 9.745068 3.741904 4.827104 27 C 13.057288 11.340516 10.975685 4.876792 3.506118 28 C 13.242118 11.693245 11.177441 5.071496 2.591436 29 C 12.212571 10.805528 10.180394 4.217097 3.508166 30 C 10.884719 9.434445 8.843246 2.833003 4.829710 31 C 14.602451 13.098034 12.545059 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210375 33 H 2.146465 3.227306 2.130426 7.348442 14.522009 34 H 5.889409 4.294806 4.493372 4.148704 11.268049 35 H 7.551654 7.062991 6.644056 5.529831 11.009411 36 H 6.067868 4.913156 4.058844 2.554945 9.686195 37 H 10.035473 8.012591 8.053842 3.344276 7.738805 38 H 11.857953 9.953871 9.800532 4.101632 5.628009 39 H 13.965012 12.177800 11.881991 5.842637 3.485584 40 H 12.535095 11.281359 10.550628 4.846352 3.489158 41 H 10.109796 8.807363 8.109430 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950822 12.109469 43 H 4.152504 2.770316 2.082224 5.049815 12.329908 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558146 0.000000 16 C 5.153487 5.059479 3.900182 2.590438 1.483726 17 C 5.908326 5.761673 4.991182 3.821418 2.455346 18 C 6.492116 5.910992 5.304213 4.363910 2.818571 19 C 5.941261 4.987331 4.491116 3.864086 2.422902 20 C 4.984041 3.929951 3.168299 2.666628 1.473652 21 C 5.514692 4.809107 2.595999 1.471401 1.576113 22 C 6.628898 6.181081 3.869323 2.619494 2.689106 23 C 8.498932 8.396913 6.063804 4.791496 4.901590 24 C 8.812061 8.385774 6.017395 4.834619 4.750670 25 C 10.215645 9.658082 7.288911 6.184712 5.986750 26 C 11.294783 10.882611 8.483281 7.339632 7.202434 27 C 12.588224 12.072722 9.678463 8.584247 8.376426 28 C 12.910125 12.179150 9.842118 8.843017 8.525806 29 C 11.985291 11.104996 8.839447 7.917171 7.532851 30 C 10.620929 9.802404 7.515882 6.549921 6.205122 31 C 14.307710 13.514885 11.197302 10.235468 9.882695 32 H 1.080469 3.133793 4.463158 4.899209 5.536048 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199853 5.465483 4.172769 2.767811 2.221938 35 H 7.560449 6.962905 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732027 5.879289 38 H 11.216931 11.001122 8.601441 7.405142 7.374352 39 H 13.435904 13.013456 10.601820 9.482849 9.313183 40 H 12.418662 11.381285 9.209821 8.389558 7.931433 41 H 9.949248 8.987075 6.786376 5.912693 5.499350 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887883 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734288 4.059667 3.632843 2.647740 22 C 3.128124 4.172703 4.686533 4.607346 3.886697 23 C 4.790084 5.656434 6.386698 6.666197 6.162329 24 C 4.884371 5.635042 6.061671 6.220495 5.790633 25 C 6.137231 6.716053 6.954565 7.133726 6.849813 26 C 7.198893 7.755549 8.104109 8.401495 8.147735 27 C 8.404940 8.860969 9.076070 9.369891 9.205010 28 C 8.695313 9.062541 9.054546 9.247641 9.157046 29 C 7.845687 8.196742 8.046628 8.117316 8.028839 30 C 6.539393 6.989633 6.936541 6.983343 6.796693 31 C 10.057160 10.353688 10.262132 10.457790 10.434422 32 H 5.712757 6.406065 7.117419 6.712065 5.849995 33 H 5.494573 6.094558 5.990096 4.894987 3.895445 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386718 4.374297 3.697517 2.720655 37 H 5.621164 6.436072 7.254279 7.636088 7.173250 38 H 7.241264 7.862681 8.394021 8.766169 8.459469 39 H 9.260110 9.711681 9.997725 10.355035 10.196843 40 H 8.343290 8.613572 8.285624 8.266373 8.245393 41 H 5.996361 6.431521 6.234574 6.137951 5.939575 42 H 4.294286 5.224989 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046748 9.484216 10.919360 33 H 5.014041 6.459853 8.786274 8.610976 9.787370 34 H 2.967344 3.102832 4.351225 4.743604 6.085934 35 H 4.877097 5.313056 6.774169 6.362241 7.073230 36 H 1.084869 2.121854 4.471040 3.898652 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206891 7.345995 43 H 3.050944 4.061716 6.028472 6.063860 7.327109 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255538 13.655725 12.788385 11.412777 33 H 11.072756 12.192595 12.176356 11.025962 9.778853 34 H 7.005858 8.283820 8.744266 8.033621 6.708535 35 H 8.162888 9.021151 8.927870 7.947540 6.963031 36 H 6.255243 7.311945 7.287593 6.188078 4.900790 37 H 2.916135 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622687 9.728024 9.736725 8.631437 7.368786 43 H 8.446352 9.647100 9.872847 8.940206 7.632255 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136883 5.622687 6.053735 0.000000 35 H 10.050482 8.158390 6.985632 4.186687 0.000000 36 H 8.601261 6.922396 4.898857 3.975930 5.121002 37 H 6.633199 9.729434 9.759405 5.055986 7.586254 38 H 4.580810 11.775666 11.291997 6.888585 8.508597 39 H 2.671459 14.060663 13.174301 9.059536 9.920935 40 H 2.672927 13.270478 11.201632 8.650060 8.128366 41 H 4.597318 10.792743 8.889346 6.311432 6.307710 42 H 11.037754 5.196472 2.577769 4.780638 6.213937 43 H 11.225307 4.789993 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315924 4.701401 2.453659 0.000000 40 H 6.497795 6.335631 4.948827 4.293529 0.000000 41 H 4.081665 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872162 10.704128 8.879249 43 H 3.184677 6.905693 8.509024 10.529483 9.356905 41 42 43 41 H 0.000000 42 H 6.531907 0.000000 43 H 6.980866 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183526 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2425253812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000010 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 318. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3442 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2268 210. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000706 0.000000097 -0.000000190 2 9 0.000000461 0.000001207 -0.000000139 3 9 0.000000929 -0.000000219 0.000000225 4 8 -0.000000432 -0.000000098 -0.000000084 5 1 -0.000000421 -0.000000143 -0.000000105 6 7 0.000000363 -0.000000392 0.000000060 7 7 -0.000000114 -0.000000173 0.000000079 8 7 0.000000064 -0.000000547 0.000000069 9 7 -0.000000064 -0.000000064 0.000000034 10 7 0.000000040 0.000000030 -0.000000030 11 6 -0.000000108 -0.000000467 0.000000093 12 6 0.000000290 -0.000000572 0.000000436 13 6 0.000000060 -0.000000599 0.000000005 14 6 -0.000000001 -0.000000303 0.000000080 15 6 0.000000361 0.000000041 0.000000127 16 6 -0.000000017 0.000000503 -0.000000121 17 6 0.000000212 0.000000962 -0.000000139 18 6 0.000000847 0.000000676 0.000000079 19 6 0.000000688 0.000000304 0.000000169 20 6 0.000000571 0.000000193 0.000000183 21 6 0.000000072 -0.000000189 0.000000053 22 6 -0.000000251 -0.000000056 -0.000000033 23 6 -0.000000715 0.000000170 -0.000000231 24 6 -0.000000386 0.000000009 -0.000000179 25 6 -0.000000329 0.000000050 -0.000000102 26 6 -0.000000605 0.000000168 -0.000000170 27 6 -0.000000497 0.000000165 -0.000000178 28 6 -0.000000136 0.000000041 -0.000000070 29 6 0.000000129 -0.000000059 0.000000046 30 6 0.000000039 -0.000000020 0.000000024 31 6 -0.000000124 0.000000099 0.000000003 32 1 -0.000000203 -0.000000196 -0.000000069 33 1 0.000000636 -0.000000687 0.000000299 34 1 -0.000000168 0.000000474 -0.000000154 35 1 0.000001000 0.000000913 0.000000018 36 1 0.000000261 -0.000000365 0.000000156 37 1 -0.000000951 0.000000294 -0.000000328 38 1 -0.000000862 0.000000258 -0.000000294 39 1 -0.000000715 0.000000261 -0.000000253 40 1 0.000000408 -0.000000139 0.000000144 41 1 0.000000257 -0.000000140 0.000000095 42 1 0.000000324 -0.000000688 0.000000256 43 1 -0.000000206 -0.000000798 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000380 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 0.000000052 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.46D-11 DEPred=-2.72D-12 R=-9.02D+00 Trust test=-9.02D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.09516245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53668 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 -0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.352411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674356 5.298358 7.287561 2 9 0 -1.138056 7.910564 3.752398 3 9 0 3.818677 9.714066 3.890293 4 8 0 3.131781 5.688429 4.876431 5 1 0 3.392944 5.428576 3.966943 6 7 0 5.362045 7.361387 0.982730 7 7 0 4.546686 5.968686 2.548601 8 7 0 5.013018 7.103287 3.124391 9 7 0 2.002939 7.549971 8.467920 10 7 0 -0.396840 9.351666 15.462588 11 6 0 4.776104 6.175395 1.265715 12 6 0 5.488629 7.918871 2.171568 13 6 0 4.923083 7.276447 4.564251 14 6 0 3.513647 7.003151 5.051570 15 6 0 2.371889 8.053210 4.904663 16 6 0 1.031598 7.535111 4.535020 17 6 0 0.075968 8.370226 4.094124 18 6 0 0.272260 9.802953 4.215968 19 6 0 1.549410 10.217245 4.189867 20 6 0 2.586954 9.407349 4.364567 21 6 0 3.010175 7.632058 6.282835 22 6 0 2.259000 6.940597 7.350200 23 6 0 1.041768 5.497535 8.870127 24 6 0 1.310557 6.747829 9.347467 25 6 0 0.937074 7.290392 10.666675 26 6 0 0.276706 6.508468 11.620259 27 6 0 -0.068619 7.033699 12.852576 28 6 0 0.244969 8.362033 13.155154 29 6 0 0.905604 9.152191 12.211269 30 6 0 1.246229 8.617249 10.980729 31 6 0 -0.110293 8.910264 14.432119 32 1 0 4.511110 5.444680 0.515216 33 1 0 5.902956 8.892670 2.386262 34 1 0 0.828064 6.477925 4.636166 35 1 0 -0.575483 10.420208 4.506504 36 1 0 3.610336 8.438067 6.691612 37 1 0 0.516684 4.688317 9.354580 38 1 0 0.028874 5.475511 11.404427 39 1 0 -0.579916 6.420416 13.585475 40 1 0 1.148438 10.182054 12.446499 41 1 0 1.757917 9.222407 10.243123 42 1 0 5.251674 8.282849 4.804702 43 1 0 5.584083 6.553629 5.049856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218300 0.000000 3 F 5.969759 5.276442 0.000000 4 O 2.844256 4.942959 4.201196 0.000000 5 H 3.741257 5.170711 4.307267 0.981273 0.000000 6 N 7.589864 7.086887 4.046110 4.788922 4.064314 7 N 5.581878 6.126688 4.044503 2.738483 1.906445 8 N 5.633508 6.235527 2.971401 2.934368 2.477739 9 N 2.563391 5.677326 5.379116 4.199812 5.166355 10 N 9.356828 11.821790 12.321523 11.744667 12.724109 11 C 6.830276 6.646179 4.508577 3.997274 3.125301 12 C 6.898489 6.812639 2.994241 4.224439 3.717101 13 C 4.677979 6.148058 2.759695 2.414130 2.472394 14 C 3.359905 4.914223 2.964906 1.380213 1.915795 15 C 3.708634 3.696996 2.424992 2.484033 2.968262 16 C 3.604537 2.336848 3.596016 2.817368 3.214990 17 C 4.710547 1.342356 3.981875 4.140294 4.435292 18 C 5.629559 2.405208 3.562448 5.053946 5.379206 19 C 5.814359 3.568561 2.343610 4.846178 5.136114 20 C 5.124504 4.060888 1.355048 3.793311 4.079015 21 C 2.870547 4.867083 3.273024 2.402177 3.219503 22 C 1.744328 5.042322 4.700604 2.906752 3.875366 23 C 1.715912 6.063455 7.091481 4.511564 5.438198 24 C 2.544902 6.217110 6.698506 4.942606 5.918345 25 C 3.991264 7.245550 7.752237 6.396089 7.374555 26 C 4.710633 8.116074 9.087012 7.369066 8.333687 27 C 6.084305 9.204664 10.130052 8.698920 9.670228 28 C 6.771846 9.514642 10.021828 9.166194 10.145844 29 C 6.299675 8.790374 8.834044 8.411501 9.381954 30 C 4.983756 7.644148 7.621993 7.028211 7.998076 31 C 8.202167 10.775534 11.278874 10.592565 11.572153 32 H 7.343926 6.962256 5.486188 4.580628 3.628357 33 H 7.404247 7.239248 2.698336 4.914011 4.560555 34 H 3.022828 2.588267 4.469083 2.447069 2.850895 35 H 6.247352 2.680201 4.492994 6.022490 6.399682 36 H 3.736435 5.609319 3.085282 3.329325 4.065478 37 H 2.446410 6.671243 8.125254 5.281362 6.152031 38 H 4.437069 8.114478 9.422854 7.231051 8.163047 39 H 6.782660 9.960998 11.144161 9.495260 10.453876 40 H 7.123322 9.272277 8.975403 9.023982 9.976785 41 H 4.913297 7.227524 6.696783 6.570988 7.513780 42 H 5.279108 6.486493 2.222163 3.351135 3.507648 43 H 4.676429 6.979385 3.801263 2.606229 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149261 0.000000 10 N 15.709623 14.235661 13.658436 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839112 15.440183 12 C 1.319146 2.198325 1.341363 7.206260 14.606261 13 C 3.609320 2.432027 1.453021 4.882694 12.303734 14 C 4.483344 2.898645 2.443801 3.775275 11.366474 15 C 4.980081 3.824397 3.323746 3.617482 10.991889 16 C 5.603723 4.330749 4.245945 4.051102 11.169246 17 C 6.216200 5.305031 5.188447 4.849343 11.420540 18 C 6.505457 5.979333 5.563678 5.113734 11.275541 19 C 5.742633 5.452308 4.777924 5.061796 11.472199 20 C 4.829484 4.354617 3.568267 4.541854 11.492267 21 C 5.804797 4.367170 3.777135 2.407460 9.941462 22 C 7.095818 5.406798 5.046637 1.298538 8.870038 23 C 9.184213 7.243488 7.166781 2.301763 7.770744 24 C 9.314496 7.569952 7.249914 1.377109 6.862206 25 C 10.647262 8.982167 8.575218 2.457228 5.387853 26 C 11.821386 10.040870 9.745062 3.741904 4.827104 27 C 13.057287 11.340511 10.975676 4.876791 3.506118 28 C 13.242117 11.693239 11.177431 5.071496 2.591436 29 C 12.212572 10.805522 10.180383 4.217097 3.508166 30 C 10.884719 9.434441 8.843237 2.833002 4.829710 31 C 14.602450 13.098027 12.545047 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600505 16.210381 33 H 2.146465 3.227306 2.130426 7.348438 14.521997 34 H 5.889405 4.294811 4.493371 4.148729 11.268105 35 H 7.551662 7.063005 6.644061 5.529859 11.009517 36 H 6.067871 4.913159 4.058845 2.554939 9.686183 37 H 10.035472 8.012591 8.053841 3.344276 7.738806 38 H 11.857951 9.953868 9.800528 4.101632 5.628009 39 H 13.965010 12.177795 11.881983 5.842637 3.485584 40 H 12.535097 11.281354 10.550616 4.846352 3.489158 41 H 10.109797 8.807360 8.109420 2.451208 5.648230 42 H 3.933033 3.307922 2.066826 4.950814 12.109443 43 H 4.152504 2.770312 2.082224 5.049797 12.329859 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075743 3.610196 1.516141 0.000000 15 C 4.748514 4.147521 2.688463 1.558145 0.000000 16 C 5.153495 5.059477 3.900182 2.590438 1.483726 17 C 5.908339 5.761671 4.991182 3.821418 2.455347 18 C 6.492132 5.910993 5.304214 4.363910 2.818571 19 C 5.941277 4.987334 4.491116 3.864086 2.422901 20 C 4.984054 3.929954 3.168299 2.666628 1.473652 21 C 5.514695 4.809107 2.595999 1.471401 1.576114 22 C 6.628900 6.181080 3.869322 2.619494 2.689108 23 C 8.498932 8.396912 6.063803 4.791496 4.901591 24 C 8.812061 8.385772 6.017387 4.834618 4.750680 25 C 10.215646 9.658078 7.288899 6.184709 5.986765 26 C 11.294782 10.882607 8.483270 7.339630 7.202447 27 C 12.588224 12.072716 9.678448 8.584244 8.376443 28 C 12.910126 12.179144 9.842097 8.843014 8.525829 29 C 11.985292 11.104989 8.839425 7.917167 7.532877 30 C 10.620931 9.802398 7.515864 6.549918 6.205145 31 C 14.307711 13.514877 11.197279 10.235463 9.882721 32 H 1.080469 3.133794 4.463157 4.899212 5.536058 33 H 3.147857 1.079836 2.883740 4.047586 4.417632 34 H 5.199855 5.465477 4.172769 2.767811 2.221939 35 H 7.560465 6.962907 6.334098 5.356712 3.801080 36 H 5.993251 4.922230 2.756507 2.181300 2.207951 37 H 9.261955 9.314096 7.004430 5.732027 5.879290 38 H 11.216930 11.001119 8.601434 7.405141 7.374360 39 H 13.435903 13.013450 10.601806 9.482846 9.313199 40 H 12.418664 11.381277 9.209796 8.389554 7.931463 41 H 9.949251 8.987069 6.786356 5.912690 5.499376 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887881 3.187090 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641784 3.734289 4.059667 3.632842 2.647740 22 C 3.128131 4.172709 4.686537 4.607347 3.886699 23 C 4.790091 5.656441 6.386702 6.666198 6.162331 24 C 4.884392 5.635068 6.061694 6.220510 5.790642 25 C 6.137264 6.716097 6.954607 7.133755 6.849830 26 C 7.198921 7.755588 8.104145 8.401519 8.147750 27 C 8.404977 8.861021 9.076121 9.369926 9.205030 28 C 8.695361 9.062610 9.054615 9.247689 9.157074 29 C 7.845739 8.196816 8.046704 8.117371 8.028871 30 C 6.539439 6.989697 6.936606 6.983388 6.796720 31 C 10.057213 10.353766 10.262211 10.457845 10.434454 32 H 5.712769 6.406082 7.117440 6.712086 5.850011 33 H 5.494566 6.094550 5.990090 4.894983 3.895441 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480819 4.386719 4.374297 3.697515 2.720654 37 H 5.621169 6.436077 7.254280 7.636087 7.173250 38 H 7.241282 7.862704 8.394042 8.766182 8.459477 39 H 9.260144 9.711729 9.997771 10.355066 10.196862 40 H 8.343348 8.613657 8.285714 8.266438 8.245430 41 H 5.996411 6.431590 6.234646 6.138003 5.939606 42 H 4.294285 5.224988 5.239455 4.222164 2.925570 43 H 4.685454 5.878161 6.282430 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398127 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348453 7.350291 9.046749 9.484219 10.919363 33 H 5.014040 6.459852 8.786273 8.610973 9.787365 34 H 2.967347 3.102842 4.351236 4.743628 6.085969 35 H 4.877097 5.313059 6.774172 6.362267 7.073279 36 H 1.084869 2.121853 4.471040 3.898648 4.925912 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151783 6.481432 6.206884 7.345983 43 H 3.050942 4.061711 6.028468 6.063844 7.327084 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932469 13.255541 13.655730 12.788391 11.412783 33 H 11.072751 12.192588 12.176347 11.025952 9.778846 34 H 7.005889 8.283859 8.744314 8.033672 6.708581 35 H 8.162931 9.021213 8.927955 7.947634 6.963109 36 H 6.255238 7.311938 7.287582 6.188065 4.900779 37 H 2.916135 4.251985 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622677 9.728010 9.736705 8.631414 7.368767 43 H 8.446329 9.647069 9.872807 8.940162 7.632218 31 32 33 34 35 31 C 0.000000 32 H 15.068106 0.000000 33 H 13.463363 4.162533 0.000000 34 H 10.136936 5.622691 6.053726 0.000000 35 H 10.050580 8.158412 6.985626 4.186687 0.000000 36 H 8.601250 6.922400 4.898858 3.975934 5.121002 37 H 6.633199 9.729434 9.759404 5.055995 7.586254 38 H 4.580810 11.775666 11.291993 6.888606 8.508620 39 H 2.671459 14.060665 13.174295 9.059573 9.920992 40 H 2.672927 13.270486 11.201621 8.650117 8.128478 41 H 4.597318 10.792750 8.889338 6.311480 6.307795 42 H 11.037730 5.196473 2.577771 4.780637 6.213935 43 H 11.225261 4.789990 3.559147 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619232 2.249334 0.000000 39 H 8.315917 4.701401 2.453659 0.000000 40 H 6.497781 6.335631 4.948827 4.293529 0.000000 41 H 4.081651 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872156 10.704115 8.879222 43 H 3.184673 6.905691 8.509010 10.529455 9.356855 41 42 43 41 H 0.000000 42 H 6.531885 0.000000 43 H 6.980826 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183507 0.0636779 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2412696900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000030 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 762 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2791 122. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000670 0.000000086 -0.000000213 2 9 -0.000000007 0.000001085 -0.000000222 3 9 0.000000486 -0.000000244 0.000000334 4 8 -0.000000343 -0.000000121 -0.000000114 5 1 -0.000000466 -0.000000022 -0.000000018 6 7 0.000000238 -0.000000436 0.000000221 7 7 -0.000000267 -0.000000537 -0.000000033 8 7 0.000000000 -0.000000576 -0.000000000 9 7 -0.000000178 -0.000000071 -0.000000011 10 7 -0.000000109 0.000000117 0.000000019 11 6 -0.000000005 -0.000000085 0.000000162 12 6 0.000000487 -0.000000586 0.000000060 13 6 0.000000080 -0.000000573 0.000000378 14 6 -0.000000108 -0.000000284 -0.000000055 15 6 0.000000133 0.000000236 -0.000000025 16 6 0.000000334 0.000000471 0.000000002 17 6 0.000000589 0.000000598 0.000000007 18 6 0.000000751 0.000000800 -0.000000009 19 6 0.000001289 0.000000470 0.000000155 20 6 0.000000747 -0.000000036 0.000000103 21 6 0.000000039 -0.000000151 -0.000000046 22 6 -0.000000095 -0.000000097 -0.000000061 23 6 -0.000000672 0.000000199 -0.000000224 24 6 -0.000000364 0.000000072 -0.000000026 25 6 -0.000000260 0.000000083 -0.000000076 26 6 -0.000000547 0.000000168 -0.000000287 27 6 -0.000000539 0.000000178 -0.000000145 28 6 -0.000000199 0.000000052 -0.000000043 29 6 0.000000128 0.000000000 0.000000047 30 6 0.000000063 -0.000000160 0.000000001 31 6 0.000000009 0.000000025 -0.000000077 32 1 -0.000000235 -0.000000103 0.000000045 33 1 0.000000625 -0.000000731 0.000000332 34 1 -0.000000186 0.000000648 -0.000000163 35 1 0.000000805 0.000001044 0.000000132 36 1 0.000000219 -0.000000423 0.000000150 37 1 -0.000000970 0.000000261 -0.000000329 38 1 -0.000000855 0.000000255 -0.000000275 39 1 -0.000000728 0.000000252 -0.000000245 40 1 0.000000367 -0.000000133 0.000000125 41 1 0.000000244 -0.000000134 0.000000105 42 1 0.000000295 -0.000000756 0.000000209 43 1 -0.000000124 -0.000000842 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000076 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 7.37D-11 DEPred=-1.35D-11 R=-5.45D+00 Trust test=-5.45D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-9.53369582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009299D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14497 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96939 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 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-0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000356 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.006947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674404 5.298333 7.287577 2 9 0 -1.138049 7.910626 3.752477 3 9 0 3.818717 9.714053 3.890312 4 8 0 3.131773 5.688417 4.876418 5 1 0 3.392912 5.428574 3.966922 6 7 0 5.362002 7.361397 0.982703 7 7 0 4.546634 5.968689 2.548565 8 7 0 5.013002 7.103270 3.124365 9 7 0 2.002970 7.549953 8.467926 10 7 0 -0.396961 9.351706 15.462528 11 6 0 4.776037 6.175414 1.265678 12 6 0 5.488618 7.918858 2.171548 13 6 0 4.923095 7.276411 4.564229 14 6 0 3.513661 7.003131 5.051567 15 6 0 2.371917 8.053210 4.904686 16 6 0 1.031613 7.535134 4.535061 17 6 0 0.075989 8.370267 4.094185 18 6 0 0.272306 9.802990 4.216034 19 6 0 1.549461 10.217264 4.189918 20 6 0 2.586994 9.407350 4.364598 21 6 0 3.010216 7.632034 6.282844 22 6 0 2.259041 6.940575 7.350211 23 6 0 1.041808 5.497514 8.870139 24 6 0 1.310588 6.747812 9.347474 25 6 0 0.937086 7.290384 10.666672 26 6 0 0.276783 6.508439 11.620284 27 6 0 -0.068574 7.033681 12.852588 28 6 0 0.244917 8.362048 13.155124 29 6 0 0.905491 9.152225 12.211212 30 6 0 1.246148 8.617272 10.980686 31 6 0 -0.110382 8.910293 14.432072 32 1 0 4.511014 5.444718 0.515172 33 1 0 5.902972 8.892643 2.386252 34 1 0 0.828063 6.477951 4.636206 35 1 0 -0.575424 10.420256 4.506587 36 1 0 3.610395 8.438030 6.691621 37 1 0 0.516719 4.688299 9.354591 38 1 0 0.029030 5.475455 11.404487 39 1 0 -0.579820 6.420382 13.585509 40 1 0 1.148249 10.182114 12.446410 41 1 0 1.757787 9.222445 10.243059 42 1 0 5.251706 8.282804 4.804689 43 1 0 5.584090 6.553575 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969762 5.276445 0.000000 4 O 2.844253 4.942958 4.201195 0.000000 5 H 3.741254 5.170703 4.307262 0.981273 0.000000 6 N 7.589865 7.086886 4.046098 4.788925 4.064318 7 N 5.581874 6.126675 4.044490 2.738483 1.906446 8 N 5.633504 6.235525 2.971394 2.934369 2.477741 9 N 2.563391 5.677283 5.379109 4.199814 5.166355 10 N 9.356827 11.821642 12.321502 11.744674 12.724113 11 C 6.830276 6.646167 4.508562 3.997276 3.125304 12 C 6.898488 6.812644 2.994236 4.224442 3.717104 13 C 4.677970 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915793 15 C 3.708644 3.696996 2.424991 2.484034 2.968256 16 C 3.604553 2.336849 3.596016 2.817368 3.214982 17 C 4.710569 1.342356 3.981876 4.140293 4.435283 18 C 5.629581 2.405209 3.562448 5.053946 5.379196 19 C 5.814377 3.568563 2.343609 4.846178 5.136106 20 C 5.124514 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867081 3.273024 2.402177 3.219501 22 C 1.744329 5.042311 4.700603 2.906752 3.875365 23 C 1.715912 6.063443 7.091480 4.511563 5.438196 24 C 2.544903 6.217069 6.698500 4.942608 5.918345 25 C 3.991264 7.245480 7.752227 6.396092 7.374556 26 C 4.710633 8.116050 9.087009 7.369066 8.333687 27 C 6.084304 9.204609 10.130045 8.698922 9.670229 28 C 6.771846 9.514523 10.021811 9.166199 10.145847 29 C 6.299674 8.790212 8.834019 8.411509 9.381959 30 C 4.983756 7.644001 7.621971 7.028219 7.998080 31 C 8.202166 10.775398 11.278854 10.592572 11.572157 32 H 7.343926 6.962237 5.486171 4.580630 3.628359 33 H 7.404244 7.239261 2.698339 4.914014 4.560558 34 H 3.022840 2.588267 4.469085 2.447070 2.850892 35 H 6.247378 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609317 3.085282 3.329325 4.065478 37 H 2.446410 6.671231 8.125253 5.281361 6.152030 38 H 4.437068 8.114517 9.422858 7.231047 8.163043 39 H 6.782660 9.960972 11.144157 9.495260 10.453875 40 H 7.123322 9.272070 8.975370 9.023993 9.976791 41 H 4.913297 7.227336 6.696753 6.570999 7.513787 42 H 5.279099 6.486496 2.222165 3.351134 3.507649 43 H 4.676415 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149265 0.000000 10 N 15.709625 14.235673 13.658456 7.611205 0.000000 11 C 1.352769 1.319530 2.090881 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206262 14.606274 13 C 3.609320 2.432028 1.453021 4.882704 12.303770 14 C 4.483344 2.898642 2.443800 3.775277 11.366481 15 C 4.980077 3.824386 3.323742 3.617467 10.991851 16 C 5.603722 4.330738 4.245943 4.051072 11.169167 17 C 6.216195 5.305016 5.188442 4.849308 11.420426 18 C 6.505445 5.979315 5.563671 5.113703 11.275424 19 C 5.742619 5.452290 4.777915 5.061775 11.472118 20 C 4.829473 4.354602 3.568260 4.541840 11.492220 21 C 5.804794 4.367166 3.777133 2.407461 9.941465 22 C 7.095817 5.406797 5.046637 1.298538 8.870039 23 C 9.184213 7.243487 7.166781 2.301763 7.770743 24 C 9.314496 7.569954 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821385 10.040870 9.745063 3.741903 4.827104 27 C 13.057286 11.340514 10.975681 4.876791 3.506118 28 C 13.242118 11.693248 11.177446 5.071496 2.591436 29 C 12.212574 10.805534 10.180405 4.217099 3.508166 30 C 10.884721 9.434452 8.843256 2.833004 4.829710 31 C 14.602452 13.098037 12.545065 6.472080 1.157070 32 H 2.148586 2.100120 3.132199 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348441 14.522014 34 H 5.889411 4.294807 4.493373 4.148696 11.268025 35 H 7.551650 7.062987 6.644054 5.529825 11.009372 36 H 6.067867 4.913156 4.058843 2.554947 9.686202 37 H 10.035473 8.012591 8.053841 3.344276 7.738803 38 H 11.857948 9.953862 9.800519 4.101630 5.628009 39 H 13.965009 12.177796 11.881984 5.842636 3.485584 40 H 12.535100 11.281370 10.550645 4.846354 3.489158 41 H 10.109800 8.807374 8.109447 2.451212 5.648230 42 H 3.933031 3.307922 2.066826 4.950824 12.109480 43 H 4.152504 2.770316 2.082225 5.049820 12.329928 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147520 2.688463 1.558146 0.000000 16 C 5.153486 5.059480 3.900182 2.590438 1.483725 17 C 5.908324 5.761672 4.991182 3.821418 2.455346 18 C 6.492111 5.910990 5.304213 4.363910 2.818571 19 C 5.941256 4.987329 4.491116 3.864087 2.422902 20 C 4.984037 3.929949 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471400 1.576113 22 C 6.628897 6.181080 3.869323 2.619494 2.689105 23 C 8.498931 8.396912 6.063804 4.791495 4.901590 24 C 8.812060 8.385774 6.017396 4.834619 4.750668 25 C 10.215645 9.658083 7.288914 6.184712 5.986746 26 C 11.294781 10.882607 8.483273 7.339629 7.202442 27 C 12.588223 12.072719 9.678459 8.584246 8.376430 28 C 12.910126 12.179153 9.842126 8.843019 8.525798 29 C 11.985293 11.105003 8.839466 7.917176 7.532832 30 C 10.620931 9.802411 7.515901 6.549926 6.205103 31 C 14.307711 13.514888 11.197312 10.235470 9.882686 32 H 1.080469 3.133793 4.463157 4.899208 5.536046 33 H 3.147857 1.079836 2.883739 4.047588 4.417636 34 H 5.199855 5.465485 4.172769 2.767811 2.221938 35 H 7.560444 6.962903 6.334098 5.356712 3.801081 36 H 5.993247 4.922228 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732026 5.879289 38 H 11.216927 11.001112 8.601420 7.405136 7.374371 39 H 13.435902 13.013450 10.601809 9.482845 9.313193 40 H 12.418665 11.381297 9.209850 8.389565 7.931405 41 H 9.949251 8.987087 6.786408 5.912702 5.499317 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887883 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128122 4.172702 4.686534 4.607347 3.886697 23 C 4.790083 5.656434 6.386700 6.666199 6.162330 24 C 4.884365 5.635037 6.061668 6.220494 5.790631 25 C 6.137222 6.716042 6.954556 7.133721 6.849809 26 C 7.198907 7.755572 8.104135 8.401514 8.147745 27 C 8.404947 8.860981 9.076086 9.369903 9.205016 28 C 8.695296 9.062517 9.054523 9.247626 9.157037 29 C 7.845647 8.196686 8.046569 8.117275 8.028816 30 C 6.539353 6.989577 6.936484 6.983302 6.796670 31 C 10.057139 10.353660 10.262105 10.457771 10.434411 32 H 5.712756 6.406061 7.117413 6.712059 5.849990 33 H 5.494574 6.094559 5.990095 4.894986 3.895444 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697518 2.720655 37 H 5.621162 6.436070 7.254279 7.636089 7.173250 38 H 7.241302 7.862738 8.394080 8.766211 8.459492 39 H 9.260130 9.711713 9.997760 10.355061 10.196857 40 H 8.343233 8.613489 8.285535 8.266309 8.245358 41 H 5.996298 6.431431 6.234478 6.137881 5.939535 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471970 5.509340 4.953611 3.761157 2.419309 30 C 5.113937 4.125242 3.772142 2.483227 1.398126 31 C 8.819411 7.723129 6.626440 5.705140 4.230784 32 H 6.348448 7.350288 9.046748 9.484216 10.919359 33 H 5.014040 6.459852 8.786273 8.610976 9.787370 34 H 2.967342 3.102828 4.351222 4.743596 6.085923 35 H 4.877099 5.313056 6.774172 6.362238 7.073219 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306308 4.853522 2.729309 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141065 5.894618 4.628627 3.402082 41 H 4.447616 3.718435 4.033937 2.669432 2.141462 42 H 2.762738 4.151783 6.481431 6.206892 7.345998 43 H 3.050945 4.061717 6.028472 6.063863 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788384 11.412776 33 H 11.072750 12.192591 12.176359 11.025971 9.778862 34 H 7.005868 8.283823 8.744247 8.033583 6.708496 35 H 8.162920 9.021171 8.927843 7.947468 6.962962 36 H 6.255239 7.311943 7.287598 6.188090 4.900803 37 H 2.916136 4.251984 5.292860 5.313950 4.314288 38 H 1.083977 2.129458 3.382862 3.864923 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622678 9.728019 9.736733 8.631457 7.368806 43 H 8.446339 9.647093 9.872862 8.940240 7.632289 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463377 4.162532 0.000000 34 H 10.136862 5.622688 6.053737 0.000000 35 H 10.050448 8.158384 6.985631 4.186687 0.000000 36 H 8.601267 6.922395 4.898856 3.975929 5.121003 37 H 6.633197 9.729435 9.759404 5.055981 7.586254 38 H 4.580810 11.775666 11.291985 6.888619 8.508668 39 H 2.671459 14.060663 13.174294 9.059552 9.920980 40 H 2.672927 13.270476 11.201647 8.650007 8.128256 41 H 4.597318 10.792742 8.889361 6.311374 6.307594 42 H 11.037764 5.196472 2.577768 4.780638 6.213937 43 H 11.225325 4.789993 3.559141 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619223 2.249339 0.000000 39 H 8.315918 4.701402 2.453660 0.000000 40 H 6.497813 6.335627 4.948827 4.293530 0.000000 41 H 4.081687 4.784152 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872140 10.704116 8.879281 43 H 3.184678 6.905694 8.508989 10.529465 9.356955 41 42 43 41 H 0.000000 42 H 6.531941 0.000000 43 H 6.980921 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429325587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000005 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3340 3232. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000580 0.000000156 -0.000000219 2 9 0.000000449 0.000001249 -0.000000138 3 9 0.000000918 -0.000000284 0.000000225 4 8 -0.000000490 -0.000000099 -0.000000002 5 1 -0.000000384 -0.000000278 -0.000000251 6 7 0.000000237 -0.000000569 0.000000303 7 7 -0.000000221 -0.000000247 0.000000015 8 7 0.000000258 -0.000000406 0.000000460 9 7 -0.000000051 -0.000000105 -0.000000076 10 7 0.000000005 0.000000076 0.000000030 11 6 -0.000000082 -0.000000339 -0.000000246 12 6 0.000000367 -0.000000521 0.000000125 13 6 0.000000006 -0.000000599 -0.000000016 14 6 -0.000000023 -0.000000121 0.000000119 15 6 0.000000217 0.000000088 0.000000042 16 6 0.000000100 0.000000494 -0.000000089 17 6 0.000000269 0.000000818 -0.000000069 18 6 0.000000737 0.000000766 0.000000104 19 6 0.000000752 0.000000263 0.000000192 20 6 0.000000672 0.000000138 0.000000189 21 6 0.000000008 -0.000000210 0.000000174 22 6 -0.000000322 -0.000000023 -0.000000025 23 6 -0.000000738 0.000000105 -0.000000200 24 6 -0.000000407 0.000000105 -0.000000158 25 6 -0.000000358 0.000000019 -0.000000121 26 6 -0.000000593 0.000000182 -0.000000067 27 6 -0.000000479 0.000000212 -0.000000229 28 6 -0.000000130 0.000000122 -0.000000039 29 6 0.000000076 -0.000000170 0.000000062 30 6 0.000000022 0.000000072 0.000000072 31 6 -0.000000075 -0.000000007 -0.000000183 32 1 -0.000000224 -0.000000221 -0.000000056 33 1 0.000000652 -0.000000692 0.000000329 34 1 -0.000000179 0.000000518 -0.000000183 35 1 0.000001001 0.000000900 0.000000009 36 1 0.000000288 -0.000000389 0.000000150 37 1 -0.000000956 0.000000262 -0.000000291 38 1 -0.000000864 0.000000248 -0.000000305 39 1 -0.000000739 0.000000270 -0.000000271 40 1 0.000000432 -0.000000155 0.000000147 41 1 0.000000299 -0.000000159 0.000000111 42 1 0.000000353 -0.000000655 0.000000248 43 1 -0.000000223 -0.000000814 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 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= -6.64D-11 DEPred=-3.01D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.95969555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43166 0.56834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.079028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674413 5.298332 7.287580 2 9 0 -1.138052 7.910598 3.752473 3 9 0 3.818701 9.714056 3.890305 4 8 0 3.131783 5.688419 4.876422 5 1 0 3.392924 5.428575 3.966926 6 7 0 5.362004 7.361402 0.982704 7 7 0 4.546642 5.968695 2.548568 8 7 0 5.013004 7.103279 3.124366 9 7 0 2.002968 7.549956 8.467925 10 7 0 -0.396948 9.351705 15.462533 11 6 0 4.776045 6.175417 1.265681 12 6 0 5.488617 7.918866 2.171547 13 6 0 4.923094 7.276423 4.564230 14 6 0 3.513662 7.003135 5.051567 15 6 0 2.371912 8.053207 4.904684 16 6 0 1.031611 7.535122 4.535059 17 6 0 0.075982 8.370247 4.094181 18 6 0 0.272290 9.802972 4.216028 19 6 0 1.549443 10.217253 4.189911 20 6 0 2.586981 9.407347 4.364593 21 6 0 3.010213 7.632038 6.282843 22 6 0 2.259041 6.940577 7.350211 23 6 0 1.041816 5.497514 8.870142 24 6 0 1.310589 6.747814 9.347475 25 6 0 0.937085 7.290386 10.666672 26 6 0 0.276738 6.508456 11.620266 27 6 0 -0.068615 7.033698 12.852571 28 6 0 0.244923 8.362049 13.155127 29 6 0 0.905539 9.152212 12.211232 30 6 0 1.246193 8.617260 10.980705 31 6 0 -0.110372 8.910292 14.432076 32 1 0 4.511025 5.444718 0.515177 33 1 0 5.902965 8.892655 2.386249 34 1 0 0.828068 6.477938 4.636206 35 1 0 -0.575444 10.420234 4.506580 36 1 0 3.610386 8.438039 6.691618 37 1 0 0.516734 4.688295 9.354597 38 1 0 0.028946 5.475486 11.404452 39 1 0 -0.579896 6.420410 13.585478 40 1 0 1.148334 10.182088 12.446445 41 1 0 1.757865 9.222422 10.243091 42 1 0 5.251700 8.282819 4.804687 43 1 0 5.584094 6.553593 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969762 5.276444 0.000000 4 O 2.844253 4.942958 4.201195 0.000000 5 H 3.741254 5.170703 4.307262 0.981273 0.000000 6 N 7.589865 7.086888 4.046098 4.788925 4.064318 7 N 5.581874 6.126673 4.044489 2.738482 1.906446 8 N 5.633505 6.235525 2.971394 2.934369 2.477741 9 N 2.563391 5.677284 5.379110 4.199814 5.166356 10 N 9.356828 11.821655 12.321504 11.744673 12.724113 11 C 6.830276 6.646167 4.508561 3.997276 3.125304 12 C 6.898489 6.812646 2.994237 4.224442 3.717105 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604552 2.336849 3.596016 2.817368 3.214983 17 C 4.710567 1.342356 3.981876 4.140293 4.435283 18 C 5.629579 2.405208 3.562448 5.053946 5.379197 19 C 5.814375 3.568563 2.343609 4.846178 5.136106 20 C 5.124514 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273024 2.402177 3.219501 22 C 1.744329 5.042311 4.700603 2.906753 3.875365 23 C 1.715912 6.063442 7.091480 4.511563 5.438197 24 C 2.544903 6.217069 6.698501 4.942608 5.918345 25 C 3.991264 7.245482 7.752228 6.396092 7.374556 26 C 4.710633 8.116021 9.087005 7.369069 8.333689 27 C 6.084305 9.204587 10.130042 8.698924 9.670230 28 C 6.771846 9.514532 10.021813 9.166199 10.145847 29 C 6.299675 8.790248 8.834025 8.411507 9.381958 30 C 4.983756 7.644039 7.621977 7.028217 7.998078 31 C 8.202167 10.775409 11.278856 10.592571 11.572156 32 H 7.343926 6.962236 5.486169 4.580629 3.628359 33 H 7.404246 7.239263 2.698341 4.914015 4.560559 34 H 3.022839 2.588267 4.469084 2.447070 2.850892 35 H 6.247375 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609317 3.085283 3.329325 4.065478 37 H 2.446410 6.671232 8.125253 5.281361 6.152030 38 H 4.437069 8.114458 9.422851 7.231052 8.163047 39 H 6.782660 9.960932 11.144152 9.495263 10.453878 40 H 7.123322 9.272129 8.975380 9.023989 9.976789 41 H 4.913297 7.227402 6.696764 6.570994 7.513783 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676417 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149265 0.000000 10 N 15.709624 14.235671 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303766 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980078 3.824385 3.323742 3.617467 10.991854 16 C 5.603723 4.330737 4.245943 4.051073 11.169174 17 C 6.216196 5.305015 5.188443 4.849308 11.420435 18 C 6.505447 5.979314 5.563671 5.113703 11.275434 19 C 5.742621 5.452290 4.777916 5.061775 11.472124 20 C 4.829474 4.354601 3.568260 4.541840 11.492224 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046637 1.298538 8.870039 23 C 9.184214 7.243487 7.166781 2.301763 7.770744 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575226 2.457228 5.387853 26 C 11.821387 10.040873 9.745068 3.741904 4.827104 27 C 13.057288 11.340516 10.975685 4.876791 3.506118 28 C 13.242118 11.693247 11.177444 5.071496 2.591436 29 C 12.212573 10.805530 10.180399 4.217098 3.508166 30 C 10.884719 9.434447 8.843250 2.833003 4.829710 31 C 14.602452 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348443 14.522013 34 H 5.889411 4.294805 4.493373 4.148698 11.268033 35 H 7.551652 7.062986 6.644054 5.529825 11.009384 36 H 6.067868 4.913156 4.058844 2.554946 9.686199 37 H 10.035474 8.012590 8.053842 3.344276 7.738804 38 H 11.857952 9.953869 9.800529 4.101631 5.628009 39 H 13.965012 12.177800 11.881990 5.842636 3.485584 40 H 12.535097 11.281363 10.550635 4.846353 3.489158 41 H 10.109797 8.807367 8.109436 2.451210 5.648230 42 H 3.933031 3.307922 2.066826 4.950824 12.109476 43 H 4.152504 2.770317 2.082225 5.049819 12.329922 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558146 0.000000 16 C 5.153485 5.059481 3.900182 2.590438 1.483725 17 C 5.908324 5.761674 4.991182 3.821418 2.455346 18 C 6.492112 5.910992 5.304213 4.363910 2.818571 19 C 5.941256 4.987331 4.491116 3.864087 2.422902 20 C 4.984037 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628898 6.181081 3.869324 2.619494 2.689105 23 C 8.498932 8.396914 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215645 9.658083 7.288914 6.184712 5.986746 26 C 11.294782 10.882611 8.483281 7.339631 7.202434 27 C 12.588224 12.072722 9.678465 8.584247 8.376424 28 C 12.910126 12.179153 9.842123 8.843019 8.525800 29 C 11.985291 11.105000 8.839456 7.917173 7.532842 30 C 10.620930 9.802407 7.515890 6.549923 6.205113 31 C 14.307710 13.514887 11.197308 10.235469 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883739 4.047589 4.417638 34 H 5.199853 5.465486 4.172769 2.767811 2.221938 35 H 7.560445 6.962905 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314097 7.004430 5.732026 5.879289 38 H 11.216930 11.001120 8.601437 7.405140 7.374356 39 H 13.435904 13.013456 10.601820 9.482848 9.313183 40 H 12.418663 11.381290 9.209833 8.389561 7.931421 41 H 9.949248 8.987079 6.786388 5.912696 5.499337 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128122 4.172701 4.686533 4.607346 3.886697 23 C 4.790083 5.656433 6.386698 6.666197 6.162329 24 C 4.884366 5.635036 6.061666 6.220492 5.790631 25 C 6.137223 6.716043 6.954556 7.133721 6.849809 26 C 7.198891 7.755548 8.104110 8.401496 8.147735 27 C 8.404935 8.860963 9.076066 9.369889 9.205008 28 C 8.695301 9.062524 9.054529 9.247630 9.157040 29 C 7.845668 8.196715 8.046600 8.117298 8.028829 30 C 6.539375 6.989608 6.936516 6.983325 6.796683 31 C 10.057145 10.353668 10.262112 10.457776 10.434415 32 H 5.712755 6.406061 7.117413 6.712059 5.849990 33 H 5.494577 6.094562 5.990098 4.894989 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697517 2.720656 37 H 5.621162 6.436071 7.254279 7.636088 7.173250 38 H 7.241271 7.862691 8.394033 8.766178 8.459474 39 H 9.260109 9.711681 9.997726 10.355036 10.196844 40 H 8.343266 8.613537 8.285587 8.266346 8.245378 41 H 5.996337 6.431487 6.234538 6.137925 5.939561 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350288 9.046748 9.484215 10.919359 33 H 5.014042 6.459854 8.786275 8.610977 9.787372 34 H 2.967342 3.102829 4.351222 4.743597 6.085925 35 H 4.877098 5.313055 6.774170 6.362236 7.073219 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729307 2.737258 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141064 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050945 4.061718 6.028473 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655724 12.788384 11.412776 33 H 11.072756 12.192596 12.176359 11.025966 9.778858 34 H 7.005855 8.283814 8.744252 8.033602 6.708517 35 H 8.162889 9.021146 8.927849 7.947506 6.963001 36 H 6.255243 7.311946 7.287596 6.188083 4.900795 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622686 9.728026 9.736731 8.631446 7.368795 43 H 8.446353 9.647103 9.872858 8.940222 7.632270 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136868 5.622686 6.053738 0.000000 35 H 10.050458 8.158384 6.985635 4.186687 0.000000 36 H 8.601265 6.922395 4.898857 3.975929 5.121003 37 H 6.633198 9.729434 9.759406 5.055983 7.586254 38 H 4.580810 11.775666 11.291995 6.888589 8.508611 39 H 2.671459 14.060662 13.174301 9.059533 9.920937 40 H 2.672927 13.270476 11.201639 8.650037 8.128320 41 H 4.597318 10.792741 8.889352 6.311409 6.307666 42 H 11.037760 5.196472 2.577769 4.780638 6.213937 43 H 11.225319 4.789994 3.559141 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619232 2.249336 0.000000 39 H 8.315923 4.701401 2.453659 0.000000 40 H 6.497803 6.335630 4.948827 4.293529 0.000000 41 H 4.081673 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872157 10.704128 8.879262 43 H 3.184678 6.905694 8.509018 10.529483 9.356926 41 42 43 41 H 0.000000 42 H 6.531920 0.000000 43 H 6.980887 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428375557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000032 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1151 255. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000625 0.000000146 -0.000000203 2 9 0.000000314 0.000001193 -0.000000172 3 9 0.000000803 -0.000000256 0.000000264 4 8 -0.000000442 -0.000000114 -0.000000076 5 1 -0.000000418 -0.000000183 -0.000000134 6 7 0.000000269 -0.000000476 0.000000207 7 7 -0.000000190 -0.000000251 -0.000000003 8 7 0.000000194 -0.000000444 0.000000257 9 7 -0.000000092 -0.000000089 -0.000000013 10 7 0.000000027 0.000000013 -0.000000143 11 6 -0.000000096 -0.000000393 -0.000000051 12 6 0.000000353 -0.000000555 0.000000244 13 6 0.000000031 -0.000000602 0.000000045 14 6 -0.000000078 -0.000000168 0.000000072 15 6 0.000000225 0.000000115 -0.000000033 16 6 0.000000104 0.000000525 -0.000000070 17 6 0.000000420 0.000000761 -0.000000018 18 6 0.000000736 0.000000722 0.000000072 19 6 0.000000916 0.000000376 0.000000187 20 6 0.000000653 0.000000041 0.000000169 21 6 0.000000044 -0.000000210 0.000000129 22 6 -0.000000252 -0.000000064 -0.000000071 23 6 -0.000000717 0.000000176 -0.000000222 24 6 -0.000000403 0.000000055 -0.000000092 25 6 -0.000000325 0.000000032 -0.000000102 26 6 -0.000000536 0.000000191 -0.000000228 27 6 -0.000000519 -0.000000053 -0.000000257 28 6 -0.000000112 0.000000032 -0.000000159 29 6 0.000000198 0.000000037 -0.000000143 30 6 0.000000021 -0.000000075 -0.000000015 31 6 -0.000000212 0.000000239 0.000000395 32 1 -0.000000226 -0.000000188 -0.000000048 33 1 0.000000649 -0.000000705 0.000000325 34 1 -0.000000173 0.000000554 -0.000000177 35 1 0.000000949 0.000000945 0.000000033 36 1 0.000000268 -0.000000386 0.000000155 37 1 -0.000000956 0.000000276 -0.000000311 38 1 -0.000000825 0.000000251 -0.000000263 39 1 -0.000000718 0.000000247 -0.000000195 40 1 0.000000373 -0.000000088 0.000000163 41 1 0.000000234 -0.000000130 0.000000105 42 1 0.000000335 -0.000000684 0.000000247 43 1 -0.000000203 -0.000000812 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001193 RMS 0.000000378 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 0.000000052 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= -5.00D-12 DEPred=-1.08D-11 R= 4.64D-01 Trust test= 4.64D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.87246824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27986 0.72014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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=-2.278585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674406 5.298333 7.287577 2 9 0 -1.138050 7.910618 3.752474 3 9 0 3.818712 9.714053 3.890308 4 8 0 3.131776 5.688418 4.876420 5 1 0 3.392916 5.428574 3.966924 6 7 0 5.362006 7.361397 0.982704 7 7 0 4.546636 5.968692 2.548567 8 7 0 5.013003 7.103272 3.124366 9 7 0 2.002967 7.549955 8.467925 10 7 0 -0.396952 9.351704 15.462532 11 6 0 4.776040 6.175415 1.265680 12 6 0 5.488621 7.918859 2.171548 13 6 0 4.923094 7.276415 4.564230 14 6 0 3.513661 7.003133 5.051567 15 6 0 2.371915 8.053209 4.904685 16 6 0 1.031612 7.535131 4.535059 17 6 0 0.075986 8.370261 4.094183 18 6 0 0.272301 9.802985 4.216032 19 6 0 1.549455 10.217260 4.189915 20 6 0 2.586990 9.407349 4.364596 21 6 0 3.010214 7.632036 6.282844 22 6 0 2.259039 6.940577 7.350210 23 6 0 1.041809 5.497515 8.870139 24 6 0 1.310586 6.747813 9.347474 25 6 0 0.937084 7.290385 10.666672 26 6 0 0.276770 6.508444 11.620280 27 6 0 -0.068584 7.033686 12.852584 28 6 0 0.244920 8.362048 13.155126 29 6 0 0.905504 9.152221 12.211218 30 6 0 1.246159 8.617269 10.980691 31 6 0 -0.110376 8.910291 14.432075 32 1 0 4.511017 5.444718 0.515174 33 1 0 5.902974 8.892645 2.386252 34 1 0 0.828064 6.477947 4.636203 35 1 0 -0.575431 10.420249 4.506584 36 1 0 3.610390 8.438033 6.691620 37 1 0 0.516722 4.688298 9.354592 38 1 0 0.029007 5.475464 11.404477 39 1 0 -0.579839 6.420389 13.585502 40 1 0 1.148273 10.182107 12.446420 41 1 0 1.757807 9.222439 10.243067 42 1 0 5.251704 8.282809 4.804689 43 1 0 5.584091 6.553581 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170704 4.307262 0.981273 0.000000 6 N 7.589865 7.086888 4.046098 4.788925 4.064318 7 N 5.581873 6.126673 4.044487 2.738482 1.906445 8 N 5.633504 6.235525 2.971393 2.934369 2.477741 9 N 2.563391 5.677283 5.379110 4.199814 5.166356 10 N 9.356827 11.821651 12.321504 11.744673 12.724113 11 C 6.830275 6.646166 4.508560 3.997276 3.125303 12 C 6.898489 6.812647 2.994237 4.224442 3.717105 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817368 3.214983 17 C 4.710568 1.342356 3.981876 4.140293 4.435283 18 C 5.629580 2.405208 3.562448 5.053946 5.379197 19 C 5.814376 3.568563 2.343610 4.846178 5.136106 20 C 5.124514 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273024 2.402177 3.219501 22 C 1.744328 5.042311 4.700604 2.906752 3.875365 23 C 1.715912 6.063444 7.091481 4.511563 5.438196 24 C 2.544903 6.217070 6.698502 4.942608 5.918345 25 C 3.991264 7.245481 7.752228 6.396092 7.374556 26 C 4.710633 8.116044 9.087009 7.369067 8.333687 27 C 6.084304 9.204606 10.130046 8.698922 9.670229 28 C 6.771846 9.514529 10.021814 9.166199 10.145847 29 C 6.299674 8.790224 8.834023 8.411509 9.381959 30 C 4.983756 7.644013 7.621974 7.028218 7.998080 31 C 8.202166 10.775405 11.278857 10.592571 11.572156 32 H 7.343925 6.962236 5.486169 4.580629 3.628359 33 H 7.404246 7.239265 2.698342 4.914016 4.560560 34 H 3.022841 2.588267 4.469084 2.447070 2.850892 35 H 6.247376 2.680201 4.492994 6.022490 6.399674 36 H 3.736431 5.609317 3.085284 3.329325 4.065478 37 H 2.446411 6.671233 8.125254 5.281361 6.152030 38 H 4.437068 8.114503 9.422857 7.231048 8.163044 39 H 6.782660 9.960965 11.144157 9.495260 10.453876 40 H 7.123322 9.272089 8.975375 9.023991 9.976791 41 H 4.913297 7.227355 6.696757 6.570997 7.513786 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617467 10.991854 16 C 5.603723 4.330736 4.245943 4.051073 11.169172 17 C 6.216197 5.305014 5.188443 4.849307 11.420432 18 C 6.505448 5.979313 5.563672 5.113702 11.275430 19 C 5.742621 5.452289 4.777916 5.061774 11.472122 20 C 4.829474 4.354600 3.568260 4.541840 11.492223 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870039 23 C 9.184214 7.243487 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647263 8.982170 8.575226 2.457228 5.387853 26 C 11.821386 10.040870 9.745064 3.741903 4.827104 27 C 13.057287 11.340513 10.975682 4.876791 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212574 10.805532 10.180403 4.217099 3.508166 30 C 10.884721 9.434450 8.843255 2.833004 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210374 33 H 2.146465 3.227306 2.130426 7.348444 14.522015 34 H 5.889411 4.294804 4.493373 4.148697 11.268032 35 H 7.551653 7.062986 6.644054 5.529823 11.009379 36 H 6.067868 4.913156 4.058844 2.554946 9.686200 37 H 10.035474 8.012590 8.053842 3.344276 7.738803 38 H 11.857950 9.953863 9.800522 4.101630 5.628009 39 H 13.965010 12.177796 11.881985 5.842636 3.485584 40 H 12.535100 11.281367 10.550642 4.846354 3.489158 41 H 10.109800 8.807371 8.109444 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109478 43 H 4.152504 2.770317 2.082225 5.049820 12.329924 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558146 0.000000 16 C 5.153485 5.059482 3.900182 2.590438 1.483725 17 C 5.908323 5.761675 4.991182 3.821418 2.455346 18 C 6.492111 5.910993 5.304213 4.363910 2.818571 19 C 5.941256 4.987332 4.491116 3.864086 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215645 9.658084 7.288914 6.184712 5.986746 26 C 11.294781 10.882609 8.483275 7.339630 7.202440 27 C 12.588223 12.072721 9.678460 8.584246 8.376429 28 C 12.910126 12.179154 9.842124 8.843019 8.525800 29 C 11.985292 11.105003 8.839463 7.917175 7.532835 30 C 10.620930 9.802411 7.515898 6.549925 6.205106 31 C 14.307711 13.514889 11.197310 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883739 4.047590 4.417639 34 H 5.199853 5.465486 4.172769 2.767811 2.221938 35 H 7.560445 6.962907 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879289 38 H 11.216928 11.001115 8.601424 7.405137 7.374367 39 H 13.435902 13.013452 10.601811 9.482846 9.313191 40 H 12.418664 11.381296 9.209845 8.389564 7.931411 41 H 9.949250 8.987086 6.786402 5.912700 5.499323 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128122 4.172701 4.686532 4.607345 3.886697 23 C 4.790084 5.656434 6.386699 6.666198 6.162330 24 C 4.884366 5.635037 6.061667 6.220493 5.790631 25 C 6.137224 6.716043 6.954556 7.133721 6.849809 26 C 7.198905 7.755566 8.104129 8.401509 8.147743 27 C 8.404945 8.860978 9.076081 9.369900 9.205015 28 C 8.695299 9.062521 9.054526 9.247628 9.157039 29 C 7.845655 8.196696 8.046579 8.117282 8.028821 30 C 6.539360 6.989586 6.936493 6.983309 6.796674 31 C 10.057144 10.353665 10.262109 10.457774 10.434414 32 H 5.712754 6.406060 7.117412 6.712059 5.849989 33 H 5.494578 6.094564 5.990100 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621163 6.436071 7.254279 7.636089 7.173250 38 H 7.241295 7.862726 8.394068 8.766202 8.459488 39 H 9.260126 9.711706 9.997753 10.355055 10.196855 40 H 8.343245 8.613504 8.285551 8.266320 8.245365 41 H 5.996310 6.431447 6.234494 6.137893 5.939543 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953611 3.761157 2.419309 30 C 5.113937 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919359 33 H 5.014043 6.459855 8.786275 8.610978 9.787373 34 H 2.967343 3.102829 4.351224 4.743598 6.085926 35 H 4.877097 5.313055 6.774171 6.362237 7.073219 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402082 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050945 4.061718 6.028471 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655723 12.788383 11.412775 33 H 11.072753 12.192594 12.176361 11.025971 9.778863 34 H 7.005867 8.283824 8.744251 8.033591 6.708504 35 H 8.162912 9.021165 8.927846 7.947480 6.962973 36 H 6.255239 7.311943 7.287597 6.188088 4.900800 37 H 2.916135 4.251984 5.292860 5.313950 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622680 9.728020 9.736732 8.631454 7.368803 43 H 8.446341 9.647094 9.872859 8.940234 7.632283 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136867 5.622685 6.053739 0.000000 35 H 10.050454 8.158384 6.985637 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121002 37 H 6.633197 9.729434 9.759407 5.055984 7.586254 38 H 4.580810 11.775665 11.291989 6.888614 8.508653 39 H 2.671459 14.060662 13.174298 9.059550 9.920970 40 H 2.672927 13.270476 11.201646 8.650018 8.128275 41 H 4.597318 10.792741 8.889361 6.311385 6.307613 42 H 11.037762 5.196472 2.577769 4.780638 6.213937 43 H 11.225321 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619225 2.249338 0.000000 39 H 8.315919 4.701402 2.453660 0.000000 40 H 6.497810 6.335628 4.948827 4.293529 0.000000 41 H 4.081683 4.784152 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872145 10.704119 8.879275 43 H 3.184678 6.905693 8.508996 10.529468 9.356945 41 42 43 41 H 0.000000 42 H 6.531935 0.000000 43 H 6.980911 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428724838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000024 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1775 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1770 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000643 0.000000107 -0.000000211 2 9 0.000000347 0.000001190 -0.000000154 3 9 0.000000953 -0.000000193 0.000000210 4 8 -0.000000449 -0.000000107 -0.000000045 5 1 -0.000000413 -0.000000173 -0.000000165 6 7 0.000000266 -0.000000483 0.000000200 7 7 -0.000000210 -0.000000358 0.000000028 8 7 0.000000137 -0.000000481 0.000000243 9 7 -0.000000115 -0.000000093 -0.000000065 10 7 -0.000000016 0.000000068 -0.000000009 11 6 -0.000000035 -0.000000267 -0.000000018 12 6 0.000000355 -0.000000569 0.000000139 13 6 0.000000016 -0.000000614 0.000000119 14 6 -0.000000037 -0.000000174 0.000000072 15 6 0.000000246 -0.000000025 0.000000079 16 6 0.000000085 0.000000486 -0.000000090 17 6 0.000000355 0.000000900 -0.000000089 18 6 0.000000804 0.000000722 0.000000106 19 6 0.000000699 0.000000418 0.000000167 20 6 0.000000578 0.000000054 0.000000179 21 6 0.000000070 -0.000000222 0.000000075 22 6 -0.000000226 -0.000000019 0.000000004 23 6 -0.000000714 0.000000126 -0.000000217 24 6 -0.000000351 0.000000100 -0.000000153 25 6 -0.000000314 0.000000047 -0.000000097 26 6 -0.000000607 0.000000157 -0.000000170 27 6 -0.000000507 0.000000204 -0.000000175 28 6 -0.000000151 0.000000087 -0.000000040 29 6 0.000000106 -0.000000087 0.000000072 30 6 0.000000065 -0.000000012 0.000000038 31 6 -0.000000061 0.000000035 -0.000000085 32 1 -0.000000226 -0.000000170 -0.000000018 33 1 0.000000652 -0.000000695 0.000000331 34 1 -0.000000166 0.000000539 -0.000000163 35 1 0.000000997 0.000000915 0.000000024 36 1 0.000000253 -0.000000379 0.000000140 37 1 -0.000000966 0.000000263 -0.000000308 38 1 -0.000000869 0.000000251 -0.000000302 39 1 -0.000000736 0.000000260 -0.000000263 40 1 0.000000410 -0.000000150 0.000000135 41 1 0.000000270 -0.000000153 0.000000102 42 1 0.000000329 -0.000000690 0.000000241 43 1 -0.000000182 -0.000000819 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001190 RMS 0.000000378 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 0.000000027 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= -2.46D-11 DEPred=-2.28D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.85762910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73024 0.26976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 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0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.344300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674411 5.298332 7.287579 2 9 0 -1.138050 7.910614 3.752476 3 9 0 3.818709 9.714054 3.890308 4 8 0 3.131778 5.688418 4.876420 5 1 0 3.392918 5.428574 3.966924 6 7 0 5.362003 7.361398 0.982703 7 7 0 4.546637 5.968692 2.548566 8 7 0 5.013003 7.103274 3.124365 9 7 0 2.002968 7.549955 8.467925 10 7 0 -0.396954 9.351706 15.462530 11 6 0 4.776040 6.175415 1.265679 12 6 0 5.488619 7.918861 2.171547 13 6 0 4.923095 7.276417 4.564229 14 6 0 3.513662 7.003133 5.051567 15 6 0 2.371915 8.053208 4.904685 16 6 0 1.031612 7.535129 4.535060 17 6 0 0.075985 8.370258 4.094185 18 6 0 0.272298 9.802982 4.216035 19 6 0 1.549453 10.217259 4.189917 20 6 0 2.586989 9.407349 4.364596 21 6 0 3.010215 7.632036 6.282844 22 6 0 2.259041 6.940576 7.350211 23 6 0 1.041813 5.497513 8.870140 24 6 0 1.310588 6.747813 9.347474 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276762 6.508447 11.620276 27 6 0 -0.068593 7.033689 12.852580 28 6 0 0.244919 8.362049 13.155125 29 6 0 0.905512 9.152219 12.211220 30 6 0 1.246167 8.617267 10.980694 31 6 0 -0.110377 8.910293 14.432074 32 1 0 4.511017 5.444718 0.515174 33 1 0 5.902971 8.892648 2.386249 34 1 0 0.828065 6.477945 4.636204 35 1 0 -0.575433 10.420246 4.506588 36 1 0 3.610391 8.438034 6.691620 37 1 0 0.516728 4.688296 9.354595 38 1 0 0.028992 5.475469 11.404471 39 1 0 -0.579854 6.420395 13.585495 40 1 0 1.148287 10.182103 12.446425 41 1 0 1.757821 9.222435 10.243072 42 1 0 5.251703 8.282811 4.804688 43 1 0 5.584092 6.553583 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170705 4.307263 0.981273 0.000000 6 N 7.589865 7.086888 4.046099 4.788925 4.064318 7 N 5.581873 6.126674 4.044489 2.738482 1.906445 8 N 5.633504 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677281 5.379109 4.199814 5.166356 10 N 9.356827 11.821647 12.321503 11.744673 12.724113 11 C 6.830275 6.646167 4.508562 3.997275 3.125303 12 C 6.898488 6.812646 2.994237 4.224442 3.717105 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968257 16 C 3.604555 2.336849 3.596016 2.817368 3.214983 17 C 4.710569 1.342356 3.981876 4.140294 4.435284 18 C 5.629581 2.405208 3.562448 5.053946 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042310 4.700603 2.906752 3.875366 23 C 1.715912 6.063443 7.091481 4.511563 5.438196 24 C 2.544903 6.217068 6.698501 4.942608 5.918345 25 C 3.991264 7.245478 7.752227 6.396092 7.374556 26 C 4.710633 8.116035 9.087007 7.369067 8.333688 27 C 6.084304 9.204598 10.130044 8.698923 9.670229 28 C 6.771846 9.514525 10.021812 9.166199 10.145847 29 C 6.299674 8.790226 8.834022 8.411508 9.381959 30 C 4.983756 7.644016 7.621974 7.028218 7.998080 31 C 8.202167 10.775401 11.278855 10.592571 11.572157 32 H 7.343925 6.962236 5.486170 4.580629 3.628358 33 H 7.404246 7.239264 2.698342 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247377 2.680200 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114489 9.422855 7.231049 8.163045 39 H 6.782660 9.960953 11.144155 9.495261 10.453877 40 H 7.123322 9.272094 8.975375 9.023991 9.976790 41 H 4.913297 7.227363 6.696758 6.570996 7.513785 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980077 3.824385 3.323742 3.617466 10.991853 16 C 5.603722 4.330736 4.245943 4.051071 11.169170 17 C 6.216197 5.305015 5.188443 4.849305 11.420429 18 C 6.505448 5.979315 5.563672 5.113699 11.275425 19 C 5.742622 5.452290 4.777917 5.061772 11.472118 20 C 4.829474 4.354601 3.568260 4.541839 11.492221 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870039 23 C 9.184213 7.243487 7.166781 2.301763 7.770743 24 C 9.314496 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040870 9.745065 3.741903 4.827104 27 C 13.057287 11.340514 10.975683 4.876791 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212573 10.805532 10.180403 4.217098 3.508166 30 C 10.884720 9.434449 8.843254 2.833004 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522015 34 H 5.889410 4.294804 4.493373 4.148697 11.268031 35 H 7.551653 7.062987 6.644055 5.529820 11.009374 36 H 6.067868 4.913156 4.058844 2.554947 9.686200 37 H 10.035474 8.012590 8.053842 3.344276 7.738804 38 H 11.857950 9.953865 9.800524 4.101631 5.628009 39 H 13.965010 12.177797 11.881987 5.842636 3.485584 40 H 12.535099 11.281366 10.550641 4.846353 3.489158 41 H 10.109799 8.807370 8.109442 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109478 43 H 4.152504 2.770317 2.082225 5.049820 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147521 2.688463 1.558146 0.000000 16 C 5.153485 5.059481 3.900182 2.590438 1.483725 17 C 5.908324 5.761675 4.991182 3.821418 2.455346 18 C 6.492112 5.910993 5.304213 4.363910 2.818570 19 C 5.941257 4.987332 4.491116 3.864087 2.422902 20 C 4.984037 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017397 4.834619 4.750668 25 C 10.215644 9.658084 7.288915 6.184712 5.986746 26 C 11.294781 10.882610 8.483277 7.339630 7.202438 27 C 12.588223 12.072721 9.678462 8.584246 8.376427 28 C 12.910125 12.179154 9.842125 8.843019 8.525799 29 C 11.985291 11.105002 8.839462 7.917174 7.532836 30 C 10.620930 9.802410 7.515897 6.549924 6.205107 31 C 14.307710 13.514889 11.197310 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047589 4.417639 34 H 5.199852 5.465485 4.172769 2.767811 2.221938 35 H 7.560446 6.962906 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879290 38 H 11.216928 11.001117 8.601428 7.405138 7.374364 39 H 13.435902 13.013453 10.601814 9.482847 9.313188 40 H 12.418664 11.381294 9.209842 8.389563 7.931412 41 H 9.949249 8.987084 6.786399 5.912699 5.499326 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790084 5.656433 6.386698 6.666197 6.162330 24 C 4.884365 5.635035 6.061664 6.220491 5.790630 25 C 6.137222 6.716040 6.954552 7.133718 6.849808 26 C 7.198900 7.755559 8.104120 8.401503 8.147740 27 C 8.404941 8.860971 9.076073 9.369894 9.205012 28 C 8.695298 9.062518 9.054522 9.247624 9.157037 29 C 7.845656 8.196697 8.046579 8.117282 8.028820 30 C 6.539362 6.989588 6.936494 6.983309 6.796674 31 C 10.057142 10.353662 10.262105 10.457771 10.434412 32 H 5.712754 6.406061 7.117414 6.712060 5.849990 33 H 5.494577 6.094563 5.990100 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621163 6.436071 7.254279 7.636088 7.173250 38 H 7.241288 7.862715 8.394056 8.766194 8.459483 39 H 9.260120 9.711697 9.997742 10.355047 10.196850 40 H 8.343248 8.613508 8.285554 8.266322 8.245366 41 H 5.996315 6.431453 6.234500 6.137897 5.939545 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014043 6.459855 8.786275 8.610978 9.787373 34 H 2.967343 3.102829 4.351224 4.743598 6.085925 35 H 4.877097 5.313053 6.774169 6.362233 7.073215 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345999 43 H 3.050945 4.061718 6.028472 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072754 12.192595 12.176361 11.025970 9.778862 34 H 7.005864 8.283820 8.744251 8.033592 6.708506 35 H 8.162901 9.021155 8.927841 7.947480 6.962974 36 H 6.255240 7.311944 7.287597 6.188087 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728022 9.736733 8.631452 7.368801 43 H 8.446345 9.647098 9.872860 8.940232 7.632281 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136866 5.622684 6.053738 0.000000 35 H 10.050448 8.158385 6.985636 4.186687 0.000000 36 H 8.601266 6.922395 4.898858 3.975930 5.121001 37 H 6.633198 9.729433 9.759406 5.055985 7.586253 38 H 4.580810 11.775665 11.291991 6.888607 8.508639 39 H 2.671459 14.060662 13.174299 9.059545 9.920956 40 H 2.672927 13.270475 11.201645 8.650022 8.128280 41 H 4.597318 10.792741 8.889359 6.311390 6.307621 42 H 11.037763 5.196472 2.577769 4.780638 6.213937 43 H 11.225322 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619227 2.249338 0.000000 39 H 8.315920 4.701402 2.453660 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081681 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872148 10.704122 8.879272 43 H 3.184678 6.905693 8.509002 10.529473 9.356942 41 42 43 41 H 0.000000 42 H 6.531932 0.000000 43 H 6.980906 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429055541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2577 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2922 1784. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 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 -0.000000667 0.000000078 -0.000000246 2 9 0.000000409 0.000001197 -0.000000137 3 9 0.000001022 -0.000000189 0.000000167 4 8 -0.000000459 -0.000000115 -0.000000040 5 1 -0.000000406 -0.000000145 -0.000000156 6 7 0.000000273 -0.000000513 0.000000220 7 7 -0.000000248 -0.000000378 0.000000006 8 7 0.000000113 -0.000000492 0.000000265 9 7 -0.000000088 -0.000000150 -0.000000044 10 7 -0.000000005 0.000000057 -0.000000026 11 6 -0.000000022 -0.000000229 -0.000000031 12 6 0.000000384 -0.000000564 0.000000089 13 6 0.000000017 -0.000000613 0.000000130 14 6 -0.000000006 -0.000000206 0.000000066 15 6 0.000000321 -0.000000101 0.000000142 16 6 0.000000005 0.000000506 -0.000000133 17 6 0.000000283 0.000000968 -0.000000118 18 6 0.000000838 0.000000700 0.000000088 19 6 0.000000604 0.000000376 0.000000160 20 6 0.000000544 0.000000153 0.000000240 21 6 0.000000062 -0.000000224 0.000000062 22 6 -0.000000254 0.000000027 0.000000055 23 6 -0.000000726 0.000000138 -0.000000214 24 6 -0.000000322 0.000000144 -0.000000185 25 6 -0.000000316 0.000000052 -0.000000093 26 6 -0.000000567 0.000000150 -0.000000158 27 6 -0.000000472 0.000000189 -0.000000149 28 6 -0.000000150 0.000000078 -0.000000057 29 6 0.000000077 -0.000000070 0.000000047 30 6 0.000000022 -0.000000010 0.000000024 31 6 -0.000000077 0.000000050 -0.000000056 32 1 -0.000000223 -0.000000175 -0.000000013 33 1 0.000000654 -0.000000684 0.000000342 34 1 -0.000000164 0.000000500 -0.000000153 35 1 0.000001025 0.000000892 0.000000024 36 1 0.000000266 -0.000000371 0.000000143 37 1 -0.000000973 0.000000262 -0.000000313 38 1 -0.000000832 0.000000238 -0.000000282 39 1 -0.000000693 0.000000248 -0.000000244 40 1 0.000000370 -0.000000140 0.000000123 41 1 0.000000227 -0.000000144 0.000000089 42 1 0.000000332 -0.000000672 0.000000245 43 1 -0.000000180 -0.000000823 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001197 RMS 0.000000378 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 0.000000052 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= 3.46D-11 DEPred=-2.34D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.54411446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24627 0.75373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 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0.00000 2.50910 R32 2.79120 0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 -0.00000 0.00000 0.00000 2.78641 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 -0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A3 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0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.613199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674407 5.298332 7.287578 2 9 0 -1.138050 7.910617 3.752474 3 9 0 3.818711 9.714054 3.890309 4 8 0 3.131777 5.688418 4.876420 5 1 0 3.392917 5.428574 3.966923 6 7 0 5.362005 7.361397 0.982704 7 7 0 4.546636 5.968692 2.548567 8 7 0 5.013004 7.103273 3.124366 9 7 0 2.002967 7.549955 8.467925 10 7 0 -0.396951 9.351705 15.462531 11 6 0 4.776040 6.175415 1.265680 12 6 0 5.488621 7.918859 2.171548 13 6 0 4.923095 7.276416 4.564230 14 6 0 3.513661 7.003133 5.051567 15 6 0 2.371915 8.053209 4.904685 16 6 0 1.031612 7.535130 4.535058 17 6 0 0.075986 8.370261 4.094184 18 6 0 0.272300 9.802984 4.216035 19 6 0 1.549454 10.217260 4.189918 20 6 0 2.586990 9.407349 4.364597 21 6 0 3.010214 7.632035 6.282843 22 6 0 2.259039 6.940576 7.350210 23 6 0 1.041810 5.497514 8.870139 24 6 0 1.310586 6.747813 9.347473 25 6 0 0.937083 7.290385 10.666671 26 6 0 0.276768 6.508445 11.620278 27 6 0 -0.068586 7.033687 12.852583 28 6 0 0.244920 8.362048 13.155125 29 6 0 0.905506 9.152221 12.211218 30 6 0 1.246160 8.617269 10.980691 31 6 0 -0.110376 8.910292 14.432075 32 1 0 4.511018 5.444717 0.515174 33 1 0 5.902974 8.892646 2.386251 34 1 0 0.828065 6.477946 4.636202 35 1 0 -0.575431 10.420248 4.506588 36 1 0 3.610390 8.438033 6.691620 37 1 0 0.516724 4.688297 9.354593 38 1 0 0.029003 5.475465 11.404476 39 1 0 -0.579842 6.420391 13.585500 40 1 0 1.148276 10.182106 12.446420 41 1 0 1.757809 9.222438 10.243068 42 1 0 5.251704 8.282810 4.804689 43 1 0 5.584091 6.553582 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741255 5.170705 4.307263 0.981273 0.000000 6 N 7.589865 7.086888 4.046099 4.788925 4.064318 7 N 5.581873 6.126673 4.044489 2.738482 1.906445 8 N 5.633504 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677282 5.379110 4.199814 5.166356 10 N 9.356827 11.821650 12.321503 11.744673 12.724113 11 C 6.830275 6.646167 4.508562 3.997276 3.125303 12 C 6.898489 6.812647 2.994238 4.224442 3.717105 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968257 16 C 3.604554 2.336849 3.596016 2.817369 3.214983 17 C 4.710569 1.342356 3.981876 4.140294 4.435284 18 C 5.629580 2.405208 3.562448 5.053946 5.379198 19 C 5.814376 3.568562 2.343610 4.846178 5.136107 20 C 5.124514 4.060889 1.355048 3.793311 4.079009 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042311 4.700604 2.906753 3.875366 23 C 1.715912 6.063444 7.091481 4.511563 5.438197 24 C 2.544903 6.217069 6.698501 4.942608 5.918345 25 C 3.991264 7.245480 7.752228 6.396092 7.374556 26 C 4.710633 8.116042 9.087008 7.369067 8.333688 27 C 6.084305 9.204604 10.130045 8.698922 9.670229 28 C 6.771846 9.514528 10.021812 9.166199 10.145847 29 C 6.299674 8.790224 8.834022 8.411509 9.381959 30 C 4.983756 7.644013 7.621973 7.028218 7.998080 31 C 8.202166 10.775404 11.278855 10.592571 11.572157 32 H 7.343925 6.962236 5.486170 4.580629 3.628358 33 H 7.404247 7.239265 2.698343 4.914016 4.560560 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247375 2.680200 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671234 8.125254 5.281362 6.152031 38 H 4.437069 8.114500 9.422857 7.231049 8.163045 39 H 6.782660 9.960962 11.144156 9.495261 10.453877 40 H 7.123322 9.272090 8.975374 9.023991 9.976790 41 H 4.913297 7.227356 6.696757 6.570997 7.513786 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882705 12.303767 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980078 3.824384 3.323742 3.617467 10.991853 16 C 5.603723 4.330736 4.245943 4.051072 11.169172 17 C 6.216198 5.305015 5.188444 4.849306 11.420430 18 C 6.505450 5.979315 5.563673 5.113699 11.275426 19 C 5.742623 5.452291 4.777917 5.061772 11.472118 20 C 4.829475 4.354601 3.568261 4.541839 11.492222 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166781 2.301763 7.770743 24 C 9.314497 7.569953 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821386 10.040870 9.745065 3.741903 4.827104 27 C 13.057287 11.340513 10.975682 4.876791 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212574 10.805532 10.180403 4.217098 3.508166 30 C 10.884721 9.434449 8.843254 2.833004 4.829710 31 C 14.602452 13.098036 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889410 4.294803 4.493372 4.148698 11.268033 35 H 7.551655 7.062987 6.644055 5.529820 11.009375 36 H 6.067868 4.913155 4.058844 2.554946 9.686200 37 H 10.035474 8.012590 8.053842 3.344276 7.738803 38 H 11.857950 9.953864 9.800522 4.101630 5.628009 39 H 13.965010 12.177796 11.881986 5.842636 3.485584 40 H 12.535099 11.281366 10.550641 4.846353 3.489157 41 H 10.109799 8.807370 8.109443 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109477 43 H 4.152504 2.770317 2.082225 5.049820 12.329923 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558146 0.000000 16 C 5.153485 5.059481 3.900182 2.590438 1.483726 17 C 5.908324 5.761676 4.991182 3.821418 2.455346 18 C 6.492113 5.910994 5.304213 4.363910 2.818570 19 C 5.941258 4.987334 4.491116 3.864087 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063804 4.791496 4.901590 24 C 8.812060 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986746 26 C 11.294781 10.882609 8.483275 7.339630 7.202440 27 C 12.588223 12.072721 9.678460 8.584246 8.376429 28 C 12.910125 12.179154 9.842124 8.843019 8.525800 29 C 11.985292 11.105003 8.839462 7.917175 7.532835 30 C 10.620930 9.802410 7.515897 6.549924 6.205106 31 C 14.307710 13.514888 11.197309 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199851 5.465485 4.172769 2.767811 2.221938 35 H 7.560446 6.962908 6.334098 5.356712 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732027 5.879290 38 H 11.216928 11.001116 8.601425 7.405137 7.374366 39 H 13.435902 13.013453 10.601812 9.482846 9.313191 40 H 12.418664 11.381295 9.209843 8.389563 7.931410 41 H 9.949250 8.987085 6.786401 5.912699 5.499323 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059666 3.632843 2.647740 22 C 3.128123 4.172700 4.686531 4.607344 3.886697 23 C 4.790085 5.656434 6.386698 6.666197 6.162330 24 C 4.884366 5.635036 6.061664 6.220490 5.790630 25 C 6.137224 6.716041 6.954553 7.133718 6.849808 26 C 7.198904 7.755564 8.104125 8.401506 8.147742 27 C 8.404945 8.860976 9.076077 9.369897 9.205013 28 C 8.695299 9.062520 9.054523 9.247625 9.157038 29 C 7.845655 8.196695 8.046576 8.117280 8.028819 30 C 6.539361 6.989586 6.936491 6.983306 6.796673 31 C 10.057144 10.353664 10.262105 10.457771 10.434412 32 H 5.712754 6.406061 7.117414 6.712061 5.849990 33 H 5.494578 6.094564 5.990102 4.894993 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173250 38 H 7.241294 7.862723 8.394063 8.766199 8.459486 39 H 9.260126 9.711704 9.997748 10.355051 10.196853 40 H 8.343245 8.613504 8.285549 8.266318 8.245364 41 H 5.996311 6.431447 6.234493 6.137891 5.939542 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280007 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953611 3.761157 2.419309 30 C 5.113936 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014043 6.459855 8.786276 8.610978 9.787373 34 H 2.967343 3.102830 4.351225 4.743599 6.085927 35 H 4.877096 5.313053 6.774169 6.362233 7.073215 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206892 7.345998 43 H 3.050944 4.061718 6.028472 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072754 12.192595 12.176361 11.025971 9.778862 34 H 7.005868 8.283825 8.744253 8.033593 6.708506 35 H 8.162906 9.021160 8.927841 7.947476 6.962969 36 H 6.255239 7.311943 7.287596 6.188087 4.900800 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622680 9.728021 9.736732 8.631453 7.368802 43 H 8.446342 9.647095 9.872859 8.940233 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136868 5.622684 6.053739 0.000000 35 H 10.050449 8.158386 6.985638 4.186687 0.000000 36 H 8.601265 6.922395 4.898859 3.975930 5.121000 37 H 6.633198 9.729434 9.759407 5.055986 7.586252 38 H 4.580810 11.775665 11.291990 6.888614 8.508647 39 H 2.671459 14.060662 13.174298 9.059551 9.920964 40 H 2.672927 13.270475 11.201646 8.650020 8.128273 41 H 4.597317 10.792740 8.889360 6.311387 6.307611 42 H 11.037761 5.196472 2.577770 4.780638 6.213937 43 H 11.225320 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619226 2.249338 0.000000 39 H 8.315919 4.701402 2.453660 0.000000 40 H 6.497809 6.335628 4.948827 4.293529 0.000000 41 H 4.081682 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872146 10.704119 8.879273 43 H 3.184678 6.905694 8.508998 10.529469 9.356944 41 42 43 41 H 0.000000 42 H 6.531934 0.000000 43 H 6.980909 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428548323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1276 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1151 255. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000642 0.000000010 -0.000000271 2 9 0.000000491 0.000001207 -0.000000095 3 9 0.000001113 -0.000000165 0.000000134 4 8 -0.000000476 -0.000000129 -0.000000016 5 1 -0.000000399 -0.000000134 -0.000000174 6 7 0.000000198 -0.000000516 0.000000274 7 7 -0.000000220 -0.000000500 -0.000000008 8 7 0.000000119 -0.000000487 0.000000289 9 7 -0.000000185 -0.000000186 -0.000000022 10 7 -0.000000016 0.000000041 -0.000000092 11 6 0.000000013 -0.000000152 -0.000000046 12 6 0.000000390 -0.000000537 -0.000000037 13 6 0.000000029 -0.000000620 0.000000158 14 6 0.000000038 -0.000000270 0.000000042 15 6 0.000000384 -0.000000152 0.000000206 16 6 -0.000000105 0.000000510 -0.000000189 17 6 0.000000206 0.000001075 -0.000000152 18 6 0.000000909 0.000000654 0.000000111 19 6 0.000000516 0.000000312 0.000000164 20 6 0.000000437 0.000000283 0.000000216 21 6 0.000000052 -0.000000227 0.000000047 22 6 -0.000000259 0.000000054 0.000000131 23 6 -0.000000702 0.000000168 -0.000000176 24 6 -0.000000291 0.000000216 -0.000000225 25 6 -0.000000305 0.000000056 -0.000000105 26 6 -0.000000650 0.000000192 -0.000000251 27 6 -0.000000611 0.000000122 -0.000000224 28 6 -0.000000134 0.000000051 -0.000000119 29 6 0.000000242 -0.000000049 0.000000001 30 6 0.000000136 -0.000000098 0.000000038 31 6 -0.000000122 0.000000144 0.000000185 32 1 -0.000000225 -0.000000172 0.000000004 33 1 0.000000644 -0.000000676 0.000000354 34 1 -0.000000158 0.000000452 -0.000000139 35 1 0.000001051 0.000000872 0.000000022 36 1 0.000000284 -0.000000340 0.000000149 37 1 -0.000000961 0.000000250 -0.000000314 38 1 -0.000000913 0.000000265 -0.000000308 39 1 -0.000000787 0.000000269 -0.000000253 40 1 0.000000442 -0.000000143 0.000000170 41 1 0.000000298 -0.000000176 0.000000137 42 1 0.000000337 -0.000000639 0.000000250 43 1 -0.000000168 -0.000000836 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001207 RMS 0.000000392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000099 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= -2.05D-11 DEPred=-5.61D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.41245729D-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: 0.32853 0.67147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00000 2.50910 R32 2.79120 0.00000 0.00000 -0.00000 0.00000 2.79120 R33 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 0.00000 -0.00000 2.78641 R37 2.64347 0.00000 -0.00000 0.00000 0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 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0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000003 0.000004 YES Predicted change in Energy=-9.564339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674409 5.298331 7.287578 2 9 0 -1.138050 7.910615 3.752477 3 9 0 3.818710 9.714055 3.890309 4 8 0 3.131779 5.688417 4.876420 5 1 0 3.392919 5.428574 3.966923 6 7 0 5.362003 7.361398 0.982702 7 7 0 4.546637 5.968692 2.548566 8 7 0 5.013004 7.103274 3.124365 9 7 0 2.002968 7.549954 8.467925 10 7 0 -0.396954 9.351707 15.462529 11 6 0 4.776039 6.175415 1.265679 12 6 0 5.488618 7.918861 2.171546 13 6 0 4.923095 7.276417 4.564229 14 6 0 3.513663 7.003133 5.051567 15 6 0 2.371916 8.053208 4.904685 16 6 0 1.031613 7.535128 4.535059 17 6 0 0.075986 8.370259 4.094186 18 6 0 0.272299 9.802982 4.216039 19 6 0 1.549452 10.217259 4.189921 20 6 0 2.586989 9.407349 4.364598 21 6 0 3.010216 7.632035 6.282844 22 6 0 2.259041 6.940575 7.350211 23 6 0 1.041811 5.497513 8.870140 24 6 0 1.310587 6.747813 9.347473 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276763 6.508447 11.620276 27 6 0 -0.068592 7.033689 12.852580 28 6 0 0.244919 8.362049 13.155124 29 6 0 0.905510 9.152220 12.211218 30 6 0 1.246165 8.617267 10.980693 31 6 0 -0.110378 8.910294 14.432073 32 1 0 4.511017 5.444718 0.515174 33 1 0 5.902971 8.892648 2.386249 34 1 0 0.828066 6.477944 4.636201 35 1 0 -0.575433 10.420245 4.506594 36 1 0 3.610391 8.438033 6.691620 37 1 0 0.516726 4.688297 9.354594 38 1 0 0.028994 5.475468 11.404472 39 1 0 -0.579852 6.420395 13.585496 40 1 0 1.148284 10.182104 12.446422 41 1 0 1.757818 9.222436 10.243071 42 1 0 5.251704 8.282811 4.804688 43 1 0 5.584093 6.553583 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844254 4.942959 4.201196 0.000000 5 H 3.741255 5.170705 4.307264 0.981273 0.000000 6 N 7.589865 7.086887 4.046100 4.788924 4.064317 7 N 5.581874 6.126674 4.044490 2.738481 1.906444 8 N 5.633505 6.235526 2.971395 2.934369 2.477741 9 N 2.563391 5.677281 5.379109 4.199815 5.166356 10 N 9.356827 11.821645 12.321502 11.744674 12.724114 11 C 6.830275 6.646167 4.508563 3.997275 3.125302 12 C 6.898489 6.812646 2.994238 4.224442 3.717104 13 C 4.677972 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968257 16 C 3.604554 2.336848 3.596016 2.817369 3.214983 17 C 4.710568 1.342356 3.981876 4.140294 4.435285 18 C 5.629578 2.405208 3.562448 5.053947 5.379199 19 C 5.814374 3.568562 2.343610 4.846179 5.136108 20 C 5.124514 4.060889 1.355048 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744329 5.042310 4.700604 2.906753 3.875366 23 C 1.715912 6.063442 7.091481 4.511564 5.438198 24 C 2.544903 6.217067 6.698501 4.942608 5.918346 25 C 3.991264 7.245477 7.752227 6.396092 7.374557 26 C 4.710633 8.116036 9.087008 7.369068 8.333689 27 C 6.084305 9.204598 10.130044 8.698923 9.670230 28 C 6.771846 9.514524 10.021811 9.166200 10.145847 29 C 6.299674 8.790224 8.834021 8.411509 9.381959 30 C 4.983756 7.644013 7.621973 7.028218 7.998080 31 C 8.202167 10.775400 11.278854 10.592572 11.572157 32 H 7.343925 6.962236 5.486171 4.580628 3.628357 33 H 7.404247 7.239264 2.698343 4.914015 4.560559 34 H 3.022844 2.588267 4.469084 2.447070 2.850891 35 H 6.247373 2.680200 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671232 8.125254 5.281362 6.152032 38 H 4.437069 8.114491 9.422856 7.231050 8.163046 39 H 6.782660 9.960954 11.144155 9.495262 10.453878 40 H 7.123322 9.272091 8.975373 9.023991 9.976790 41 H 4.913297 7.227360 6.696756 6.570996 7.513785 42 H 5.279101 6.486496 2.222166 3.351135 3.507649 43 H 4.676417 6.979386 3.801265 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606274 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980077 3.824384 3.323742 3.617466 10.991852 16 C 5.603722 4.330736 4.245943 4.051072 11.169171 17 C 6.216197 5.305016 5.188444 4.849304 11.420427 18 C 6.505450 5.979316 5.563674 5.113696 11.275420 19 C 5.742624 5.452292 4.777918 5.061769 11.472113 20 C 4.829476 4.354602 3.568261 4.541838 11.492219 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166782 2.301763 7.770743 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040871 9.745066 3.741903 4.827104 27 C 13.057287 11.340514 10.975683 4.876791 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212573 10.805532 10.180403 4.217098 3.508166 30 C 10.884720 9.434449 8.843254 2.833004 4.829710 31 C 14.602452 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522014 34 H 5.889408 4.294802 4.493371 4.148699 11.268033 35 H 7.551655 7.062988 6.644056 5.529816 11.009367 36 H 6.067869 4.913156 4.058844 2.554946 9.686200 37 H 10.035474 8.012591 8.053843 3.344276 7.738804 38 H 11.857950 9.953865 9.800524 4.101631 5.628009 39 H 13.965011 12.177797 11.881987 5.842636 3.485584 40 H 12.535098 11.281365 10.550640 4.846353 3.489158 41 H 10.109798 8.807370 8.109442 2.451211 5.648230 42 H 3.933032 3.307923 2.066826 4.950825 12.109478 43 H 4.152504 2.770317 2.082225 5.049821 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147521 2.688463 1.558145 0.000000 16 C 5.153484 5.059480 3.900182 2.590438 1.483726 17 C 5.908324 5.761675 4.991183 3.821418 2.455347 18 C 6.492114 5.910995 5.304214 4.363910 2.818570 19 C 5.941259 4.987334 4.491117 3.864087 2.422902 20 C 4.984039 3.929953 3.168299 2.666629 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619495 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288915 6.184712 5.986745 26 C 11.294781 10.882610 8.483277 7.339630 7.202438 27 C 12.588223 12.072721 9.678462 8.584246 8.376427 28 C 12.910125 12.179154 9.842125 8.843019 8.525798 29 C 11.985291 11.105002 8.839462 7.917174 7.532835 30 C 10.620930 9.802410 7.515897 6.549924 6.205106 31 C 14.307710 13.514889 11.197310 10.235469 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199850 5.465484 4.172769 2.767811 2.221938 35 H 7.560448 6.962908 6.334098 5.356711 3.801080 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314099 7.004431 5.732027 5.879289 38 H 11.216929 11.001117 8.601428 7.405138 7.374364 39 H 13.435902 13.013454 10.601814 9.482847 9.313188 40 H 12.418663 11.381294 9.209842 8.389563 7.931411 41 H 9.949249 8.987084 6.786399 5.912699 5.499324 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641782 3.734287 4.059666 3.632842 2.647740 22 C 3.128123 4.172700 4.686529 4.607343 3.886696 23 C 4.790084 5.656432 6.386695 6.666194 6.162329 24 C 4.884365 5.635033 6.061660 6.220487 5.790629 25 C 6.137222 6.716039 6.954548 7.133714 6.849806 26 C 7.198901 7.755559 8.104117 8.401500 8.147739 27 C 8.404942 8.860970 9.076070 9.369891 9.205010 28 C 8.695298 9.062516 9.054517 9.247620 9.157035 29 C 7.845656 8.196694 8.046574 8.117277 8.028818 30 C 6.539362 6.989586 6.936489 6.983304 6.796672 31 C 10.057142 10.353660 10.262100 10.457766 10.434410 32 H 5.712753 6.406061 7.117416 6.712063 5.849991 33 H 5.494577 6.094563 5.990101 4.894993 3.895449 34 H 1.081341 2.107193 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374295 3.697515 2.720654 37 H 5.621163 6.436069 7.254275 7.636085 7.173249 38 H 7.241290 7.862716 8.394054 8.766192 8.459483 39 H 9.260122 9.711697 9.997739 10.355044 10.196849 40 H 8.343247 8.613505 8.285548 8.266316 8.245363 41 H 5.996313 6.431450 6.234494 6.137891 5.939542 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280007 5.975166 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772142 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967344 3.102831 4.351226 4.743600 6.085927 35 H 4.877095 5.313050 6.774164 6.362228 7.073209 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762739 4.151785 6.481433 6.206893 7.345999 43 H 3.050945 4.061718 6.028473 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072754 12.192595 12.176361 11.025970 9.778862 34 H 7.005867 8.283823 8.744253 8.033594 6.708508 35 H 8.162897 9.021150 8.927834 7.947472 6.962966 36 H 6.255240 7.311944 7.287596 6.188086 4.900799 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728022 9.736733 8.631452 7.368802 43 H 8.446346 9.647098 9.872860 8.940233 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136869 5.622682 6.053737 0.000000 35 H 10.050441 8.158387 6.985638 4.186687 0.000000 36 H 8.601265 6.922395 4.898859 3.975931 5.120999 37 H 6.633198 9.729434 9.759408 5.055987 7.586247 38 H 4.580810 11.775665 11.291991 6.888611 8.508635 39 H 2.671459 14.060662 13.174299 9.059548 9.920952 40 H 2.672927 13.270475 11.201645 8.650023 8.128271 41 H 4.597318 10.792740 8.889359 6.311391 6.307612 42 H 11.037762 5.196472 2.577770 4.780638 6.213936 43 H 11.225322 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619227 2.249338 0.000000 39 H 8.315919 4.701402 2.453660 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081680 4.784153 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872149 10.704122 8.879272 43 H 3.184678 6.905695 8.509003 10.529473 9.356942 41 42 43 41 H 0.000000 42 H 6.531932 0.000000 43 H 6.980907 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428863947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2104 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3240 1792. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000636 0.000000174 -0.000000179 2 9 0.000000132 0.000001130 -0.000000223 3 9 0.000000579 -0.000000265 0.000000337 4 8 -0.000000390 -0.000000085 -0.000000129 5 1 -0.000000452 -0.000000132 -0.000000048 6 7 0.000000317 -0.000000410 0.000000117 7 7 -0.000000168 -0.000000218 0.000000025 8 7 0.000000114 -0.000000521 0.000000043 9 7 -0.000000088 -0.000000021 -0.000000034 10 7 -0.000000021 0.000000084 0.000000040 11 6 -0.000000099 -0.000000399 0.000000094 12 6 0.000000348 -0.000000574 0.000000393 13 6 0.000000047 -0.000000556 0.000000138 14 6 -0.000000113 -0.000000217 0.000000046 15 6 0.000000184 0.000000250 -0.000000057 16 6 0.000000246 0.000000499 -0.000000013 17 6 0.000000506 0.000000645 0.000000032 18 6 0.000000679 0.000000735 -0.000000022 19 6 0.000001283 0.000000412 0.000000181 20 6 0.000000687 -0.000000055 0.000000135 21 6 0.000000058 -0.000000185 0.000000063 22 6 -0.000000178 -0.000000110 -0.000000160 23 6 -0.000000702 0.000000152 -0.000000239 24 6 -0.000000439 -0.000000034 -0.000000048 25 6 -0.000000314 0.000000059 -0.000000083 26 6 -0.000000586 0.000000163 -0.000000149 27 6 -0.000000471 0.000000270 -0.000000145 28 6 -0.000000172 0.000000072 -0.000000001 29 6 0.000000055 -0.000000094 0.000000130 30 6 0.000000025 -0.000000025 0.000000046 31 6 -0.000000024 -0.000000029 -0.000000252 32 1 -0.000000220 -0.000000173 -0.000000045 33 1 0.000000630 -0.000000732 0.000000308 34 1 -0.000000171 0.000000625 -0.000000174 35 1 0.000000844 0.000001023 0.000000085 36 1 0.000000231 -0.000000420 0.000000137 37 1 -0.000000948 0.000000288 -0.000000323 38 1 -0.000000852 0.000000253 -0.000000292 39 1 -0.000000704 0.000000262 -0.000000277 40 1 0.000000395 -0.000000154 0.000000120 41 1 0.000000264 -0.000000129 0.000000083 42 1 0.000000303 -0.000000754 0.000000227 43 1 -0.000000181 -0.000000803 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000047 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= 2.73D-12 DEPred=-9.56D-12 R=-2.85D-01 Trust test=-2.85D-01 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.09737316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87148 0.12852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 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0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 0.00000 -0.00000 -0.00000 -0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000003 0.000004 YES Predicted change in Energy=-1.714764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674411 5.298332 7.287579 2 9 0 -1.138050 7.910616 3.752474 3 9 0 3.818711 9.714054 3.890309 4 8 0 3.131777 5.688418 4.876420 5 1 0 3.392917 5.428574 3.966924 6 7 0 5.362004 7.361397 0.982704 7 7 0 4.546636 5.968692 2.548567 8 7 0 5.013003 7.103273 3.124366 9 7 0 2.002966 7.549956 8.467924 10 7 0 -0.396952 9.351704 15.462532 11 6 0 4.776039 6.175414 1.265680 12 6 0 5.488620 7.918859 2.171548 13 6 0 4.923094 7.276416 4.564230 14 6 0 3.513661 7.003133 5.051567 15 6 0 2.371915 8.053209 4.904685 16 6 0 1.031612 7.535130 4.535059 17 6 0 0.075986 8.370260 4.094183 18 6 0 0.272300 9.802984 4.216032 19 6 0 1.549454 10.217260 4.189916 20 6 0 2.586989 9.407349 4.364596 21 6 0 3.010214 7.632036 6.282843 22 6 0 2.259040 6.940577 7.350210 23 6 0 1.041813 5.497514 8.870140 24 6 0 1.310587 6.747813 9.347473 25 6 0 0.937083 7.290385 10.666671 26 6 0 0.276765 6.508446 11.620277 27 6 0 -0.068589 7.033687 12.852582 28 6 0 0.244919 8.362048 13.155125 29 6 0 0.905508 9.152220 12.211219 30 6 0 1.246162 8.617268 10.980693 31 6 0 -0.110376 8.910291 14.432075 32 1 0 4.511016 5.444717 0.515174 33 1 0 5.902974 8.892645 2.386250 34 1 0 0.828064 6.477947 4.636204 35 1 0 -0.575432 10.420248 4.506585 36 1 0 3.610390 8.438034 6.691620 37 1 0 0.516729 4.688296 9.354595 38 1 0 0.028998 5.475467 11.404473 39 1 0 -0.579847 6.420392 13.585498 40 1 0 1.148280 10.182104 12.446423 41 1 0 1.757813 9.222437 10.243070 42 1 0 5.251703 8.282810 4.804689 43 1 0 5.584091 6.553582 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218327 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170704 4.307263 0.981273 0.000000 6 N 7.589864 7.086887 4.046100 4.788925 4.064318 7 N 5.581872 6.126672 4.044489 2.738481 1.906445 8 N 5.633503 6.235525 2.971394 2.934369 2.477741 9 N 2.563391 5.677282 5.379109 4.199814 5.166356 10 N 9.356827 11.821650 12.321503 11.744673 12.724113 11 C 6.830274 6.646166 4.508562 3.997275 3.125303 12 C 6.898488 6.812646 2.994238 4.224442 3.717105 13 C 4.677969 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424992 2.484034 2.968257 16 C 3.604556 2.336849 3.596016 2.817368 3.214983 17 C 4.710571 1.342356 3.981876 4.140293 4.435284 18 C 5.629583 2.405208 3.562448 5.053946 5.379198 19 C 5.814378 3.568562 2.343610 4.846178 5.136107 20 C 5.124515 4.060889 1.355048 3.793311 4.079009 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042311 4.700603 2.906752 3.875365 23 C 1.715912 6.063446 7.091481 4.511562 5.438196 24 C 2.544903 6.217069 6.698501 4.942608 5.918345 25 C 3.991265 7.245481 7.752228 6.396091 7.374556 26 C 4.710633 8.116040 9.087008 7.369067 8.333687 27 C 6.084305 9.204603 10.130044 8.698922 9.670229 28 C 6.771846 9.514528 10.021813 9.166199 10.145847 29 C 6.299674 8.790226 8.834022 8.411508 9.381959 30 C 4.983756 7.644015 7.621974 7.028218 7.998080 31 C 8.202166 10.775404 11.278856 10.592571 11.572156 32 H 7.343924 6.962235 5.486170 4.580628 3.628358 33 H 7.404246 7.239265 2.698343 4.914016 4.560560 34 H 3.022844 2.588267 4.469085 2.447070 2.850892 35 H 6.247379 2.680200 4.492994 6.022490 6.399675 36 H 3.736431 5.609316 3.085283 3.329325 4.065478 37 H 2.446411 6.671237 8.125254 5.281360 6.152029 38 H 4.437068 8.114496 9.422856 7.231048 8.163044 39 H 6.782660 9.960960 11.144156 9.495260 10.453876 40 H 7.123322 9.272093 8.975375 9.023991 9.976790 41 H 4.913297 7.227360 6.696757 6.570997 7.513786 42 H 5.279098 6.486496 2.222165 3.351135 3.507649 43 H 4.676413 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483344 2.898640 2.443800 3.775276 11.366480 15 C 4.980078 3.824384 3.323742 3.617466 10.991853 16 C 5.603723 4.330736 4.245943 4.051071 11.169172 17 C 6.216197 5.305014 5.188443 4.849306 11.420431 18 C 6.505448 5.979313 5.563672 5.113700 11.275429 19 C 5.742622 5.452289 4.777917 5.061773 11.472121 20 C 4.829475 4.354600 3.568261 4.541839 11.492223 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406795 5.046637 1.298538 8.870038 23 C 9.184213 7.243486 7.166780 2.301763 7.770743 24 C 9.314496 7.569952 7.249918 1.377109 6.862206 25 C 10.647262 8.982169 8.575226 2.457228 5.387853 26 C 11.821386 10.040870 9.745065 3.741903 4.827104 27 C 13.057287 11.340513 10.975683 4.876791 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212574 10.805532 10.180403 4.217099 3.508166 30 C 10.884721 9.434449 8.843254 2.833004 4.829710 31 C 14.602452 13.098035 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522015 34 H 5.889411 4.294804 4.493373 4.148696 11.268031 35 H 7.551653 7.062986 6.644055 5.529822 11.009379 36 H 6.067868 4.913155 4.058844 2.554947 9.686200 37 H 10.035473 8.012589 8.053841 3.344276 7.738803 38 H 11.857950 9.953864 9.800522 4.101631 5.628009 39 H 13.965010 12.177796 11.881986 5.842636 3.485584 40 H 12.535100 11.281366 10.550642 4.846354 3.489157 41 H 10.109800 8.807370 8.109443 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109478 43 H 4.152504 2.770317 2.082224 5.049820 12.329923 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610198 1.516141 0.000000 15 C 4.748503 4.147522 2.688463 1.558146 0.000000 16 C 5.153484 5.059482 3.900182 2.590438 1.483726 17 C 5.908323 5.761675 4.991182 3.821418 2.455346 18 C 6.492111 5.910993 5.304213 4.363910 2.818571 19 C 5.941256 4.987332 4.491116 3.864087 2.422902 20 C 4.984037 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063803 4.791495 4.901590 24 C 8.812059 8.385775 6.017396 4.834619 4.750668 25 C 10.215644 9.658084 7.288914 6.184712 5.986746 26 C 11.294781 10.882610 8.483276 7.339630 7.202439 27 C 12.588223 12.072721 9.678461 8.584246 8.376428 28 C 12.910125 12.179154 9.842124 8.843019 8.525800 29 C 11.985292 11.105003 8.839462 7.917175 7.532836 30 C 10.620930 9.802411 7.515897 6.549925 6.205107 31 C 14.307710 13.514889 11.197310 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047590 4.417640 34 H 5.199852 5.465486 4.172769 2.767811 2.221938 35 H 7.560444 6.962907 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216927 11.001116 8.601426 7.405137 7.374365 39 H 13.435902 13.013453 10.601812 9.482846 9.313190 40 H 12.418664 11.381296 9.209844 8.389564 7.931412 41 H 9.949250 8.987086 6.786401 5.912700 5.499325 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059667 3.632843 2.647741 22 C 3.128123 4.172701 4.686532 4.607345 3.886697 23 C 4.790085 5.656436 6.386701 6.666199 6.162331 24 C 4.884366 5.635036 6.061666 6.220492 5.790631 25 C 6.137223 6.716042 6.954555 7.133720 6.849809 26 C 7.198902 7.755563 8.104125 8.401507 8.147741 27 C 8.404944 8.860975 9.076078 9.369898 9.205013 28 C 8.695299 9.062521 9.054525 9.247627 9.157038 29 C 7.845656 8.196697 8.046580 8.117283 8.028821 30 C 6.539362 6.989588 6.936495 6.983309 6.796674 31 C 10.057143 10.353665 10.262108 10.457774 10.434413 32 H 5.712753 6.406059 7.117412 6.712059 5.849990 33 H 5.494578 6.094564 5.990101 4.894992 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386717 4.374297 3.697517 2.720655 37 H 5.621165 6.436074 7.254282 7.636090 7.173251 38 H 7.241291 7.862721 8.394062 8.766198 8.459485 39 H 9.260124 9.711702 9.997748 10.355052 10.196852 40 H 8.343247 8.613507 8.285554 8.266322 8.245366 41 H 5.996313 6.431451 6.234498 6.137896 5.939544 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113937 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786275 8.610978 9.787373 34 H 2.967343 3.102829 4.351225 4.743598 6.085925 35 H 4.877098 5.313055 6.774173 6.362236 7.073218 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402082 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481431 6.206892 7.345998 43 H 3.050944 4.061717 6.028470 6.063863 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072754 12.192595 12.176362 11.025972 9.778863 34 H 7.005865 8.283822 8.744251 8.033592 6.708505 35 H 8.162908 9.021162 8.927845 7.947482 6.962975 36 H 6.255240 7.311944 7.287597 6.188087 4.900800 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622681 9.728021 9.736732 8.631453 7.368802 43 H 8.446343 9.647095 9.872859 8.940233 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136867 5.622684 6.053740 0.000000 35 H 10.050453 8.158383 6.985637 4.186687 0.000000 36 H 8.601266 6.922395 4.898859 3.975930 5.121002 37 H 6.633197 9.729432 9.759406 5.055986 7.586257 38 H 4.580810 11.775664 11.291990 6.888610 8.508647 39 H 2.671459 14.060661 13.174299 9.059547 9.920965 40 H 2.672927 13.270475 11.201647 8.650020 8.128280 41 H 4.597317 10.792741 8.889361 6.311388 6.307618 42 H 11.037762 5.196472 2.577770 4.780638 6.213937 43 H 11.225321 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619227 2.249338 0.000000 39 H 8.315920 4.701402 2.453660 0.000000 40 H 6.497809 6.335629 4.948827 4.293529 0.000000 41 H 4.081682 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486131 8.872147 10.704120 8.879274 43 H 3.184678 6.905692 8.508999 10.529470 9.356943 41 42 43 41 H 0.000000 42 H 6.531934 0.000000 43 H 6.980908 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428534917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3060 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3287 2684. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000679 0.000000186 -0.000000183 2 9 0.000000246 0.000001173 -0.000000183 3 9 0.000000685 -0.000000249 0.000000275 4 8 -0.000000391 -0.000000108 -0.000000097 5 1 -0.000000428 -0.000000115 -0.000000072 6 7 0.000000278 -0.000000397 0.000000140 7 7 -0.000000127 -0.000000309 0.000000030 8 7 0.000000092 -0.000000522 0.000000082 9 7 0.000000001 -0.000000056 -0.000000089 10 7 -0.000000055 0.000000113 0.000000043 11 6 -0.000000094 -0.000000355 0.000000084 12 6 0.000000350 -0.000000569 0.000000296 13 6 0.000000061 -0.000000614 0.000000115 14 6 -0.000000102 -0.000000193 0.000000015 15 6 0.000000192 0.000000112 0.000000009 16 6 0.000000190 0.000000522 -0.000000095 17 6 0.000000443 0.000000686 -0.000000054 18 6 0.000000683 0.000000753 0.000000115 19 6 0.000000973 0.000000445 0.000000175 20 6 0.000000789 -0.000000001 0.000000155 21 6 0.000000016 -0.000000201 0.000000108 22 6 -0.000000169 -0.000000073 -0.000000074 23 6 -0.000000726 0.000000118 -0.000000259 24 6 -0.000000419 0.000000009 -0.000000075 25 6 -0.000000292 0.000000060 -0.000000102 26 6 -0.000000643 0.000000146 -0.000000116 27 6 -0.000000493 0.000000352 -0.000000140 28 6 -0.000000180 0.000000100 0.000000021 29 6 0.000000055 -0.000000161 0.000000181 30 6 0.000000079 0.000000022 0.000000082 31 6 0.000000024 -0.000000082 -0.000000332 32 1 -0.000000217 -0.000000169 -0.000000035 33 1 0.000000628 -0.000000699 0.000000308 34 1 -0.000000175 0.000000580 -0.000000189 35 1 0.000000924 0.000000966 0.000000082 36 1 0.000000243 -0.000000411 0.000000142 37 1 -0.000000986 0.000000271 -0.000000307 38 1 -0.000000875 0.000000245 -0.000000314 39 1 -0.000000729 0.000000265 -0.000000300 40 1 0.000000415 -0.000000172 0.000000111 41 1 0.000000285 -0.000000148 0.000000085 42 1 0.000000319 -0.000000714 0.000000234 43 1 -0.000000188 -0.000000806 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001173 RMS 0.000000381 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 0.000000057 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= -9.09D-13 DEPred=-1.71D-12 R= 5.30D-01 Trust test= 5.30D-01 RLast= 9.81D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.05822560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35173 0.64827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 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-0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.497602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674410 5.298331 7.287578 2 9 0 -1.138051 7.910617 3.752480 3 9 0 3.818709 9.714055 3.890308 4 8 0 3.131779 5.688417 4.876419 5 1 0 3.392919 5.428573 3.966923 6 7 0 5.362002 7.361398 0.982702 7 7 0 4.546638 5.968691 2.548566 8 7 0 5.013004 7.103273 3.124364 9 7 0 2.002969 7.549954 8.467925 10 7 0 -0.396956 9.351707 15.462528 11 6 0 4.776040 6.175414 1.265679 12 6 0 5.488618 7.918861 2.171546 13 6 0 4.923095 7.276416 4.564228 14 6 0 3.513663 7.003132 5.051566 15 6 0 2.371916 8.053208 4.904685 16 6 0 1.031613 7.535129 4.535060 17 6 0 0.075985 8.370260 4.094188 18 6 0 0.272299 9.802983 4.216040 19 6 0 1.549453 10.217260 4.189922 20 6 0 2.586989 9.407349 4.364598 21 6 0 3.010216 7.632035 6.282843 22 6 0 2.259042 6.940575 7.350210 23 6 0 1.041812 5.497513 8.870140 24 6 0 1.310588 6.747812 9.347473 25 6 0 0.937084 7.290385 10.666671 26 6 0 0.276763 6.508446 11.620276 27 6 0 -0.068591 7.033689 12.852580 28 6 0 0.244918 8.362049 13.155123 29 6 0 0.905509 9.152220 12.211218 30 6 0 1.246165 8.617267 10.980692 31 6 0 -0.110379 8.910294 14.432072 32 1 0 4.511018 5.444717 0.515174 33 1 0 5.902969 8.892648 2.386248 34 1 0 0.828066 6.477945 4.636202 35 1 0 -0.575432 10.420247 4.506596 36 1 0 3.610392 8.438032 6.691620 37 1 0 0.516727 4.688296 9.354594 38 1 0 0.028995 5.475468 11.404472 39 1 0 -0.579851 6.420395 13.585496 40 1 0 1.148282 10.182104 12.446422 41 1 0 1.757817 9.222436 10.243070 42 1 0 5.251704 8.282811 4.804687 43 1 0 5.584093 6.553583 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844254 4.942960 4.201195 0.000000 5 H 3.741255 5.170707 4.307263 0.981273 0.000000 6 N 7.589864 7.086889 4.046099 4.788924 4.064317 7 N 5.581874 6.126677 4.044490 2.738482 1.906445 8 N 5.633504 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677279 5.379109 4.199814 5.166356 10 N 9.356827 11.821641 12.321501 11.744673 12.724113 11 C 6.830275 6.646170 4.508563 3.997275 3.125303 12 C 6.898488 6.812646 2.994237 4.224442 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968257 16 C 3.604554 2.336849 3.596016 2.817369 3.214984 17 C 4.710568 1.342356 3.981876 4.140294 4.435286 18 C 5.629579 2.405208 3.562448 5.053947 5.379200 19 C 5.814375 3.568562 2.343610 4.846179 5.136109 20 C 5.124514 4.060889 1.355048 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063441 7.091481 4.511564 5.438197 24 C 2.544903 6.217065 6.698501 4.942608 5.918346 25 C 3.991265 7.245475 7.752227 6.396092 7.374557 26 C 4.710633 8.116033 9.087008 7.369068 8.333688 27 C 6.084305 9.204595 10.130043 8.698923 9.670230 28 C 6.771846 9.514520 10.021811 9.166199 10.145847 29 C 6.299674 8.790220 8.834021 8.411509 9.381959 30 C 4.983756 7.644010 7.621973 7.028218 7.998080 31 C 8.202166 10.775395 11.278854 10.592571 11.572157 32 H 7.343925 6.962240 5.486171 4.580628 3.628358 33 H 7.404246 7.239263 2.698341 4.914015 4.560559 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247373 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446411 6.671230 8.125254 5.281362 6.152031 38 H 4.437069 8.114489 9.422856 7.231050 8.163046 39 H 6.782660 9.960951 11.144155 9.495262 10.453877 40 H 7.123322 9.272087 8.975373 9.023991 9.976790 41 H 4.913297 7.227356 6.696757 6.570997 7.513785 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979386 3.801265 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303768 14 C 4.483344 2.898641 2.443800 3.775277 11.366480 15 C 4.980077 3.824386 3.323742 3.617466 10.991851 16 C 5.603722 4.330738 4.245943 4.051071 11.169168 17 C 6.216198 5.305018 5.188445 4.849303 11.420423 18 C 6.505451 5.979318 5.563674 5.113695 11.275417 19 C 5.742624 5.452294 4.777919 5.061769 11.472111 20 C 4.829475 4.354603 3.568262 4.541837 11.492218 21 C 5.804795 4.367165 3.777133 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770743 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821386 10.040871 9.745066 3.741904 4.827104 27 C 13.057287 11.340514 10.975683 4.876791 3.506118 28 C 13.242118 11.693247 11.177445 5.071496 2.591436 29 C 12.212573 10.805532 10.180403 4.217098 3.508166 30 C 10.884720 9.434449 8.843254 2.833004 4.829710 31 C 14.602451 13.098036 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522014 34 H 5.889408 4.294804 4.493372 4.148698 11.268030 35 H 7.551656 7.062990 6.644057 5.529815 11.009363 36 H 6.067868 4.913156 4.058844 2.554946 9.686200 37 H 10.035474 8.012591 8.053842 3.344276 7.738804 38 H 11.857950 9.953865 9.800524 4.101631 5.628009 39 H 13.965010 12.177797 11.881987 5.842636 3.485584 40 H 12.535098 11.281366 10.550641 4.846353 3.489157 41 H 10.109798 8.807370 8.109443 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109478 43 H 4.152504 2.770317 2.082224 5.049820 12.329925 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558145 0.000000 16 C 5.153485 5.059480 3.900182 2.590438 1.483725 17 C 5.908327 5.761675 4.991183 3.821418 2.455346 18 C 6.492116 5.910994 5.304214 4.363910 2.818570 19 C 5.941260 4.987334 4.491116 3.864087 2.422902 20 C 4.984039 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288915 6.184712 5.986745 26 C 11.294781 10.882610 8.483277 7.339630 7.202438 27 C 12.588223 12.072721 9.678462 8.584246 8.376427 28 C 12.910125 12.179153 9.842125 8.843019 8.525798 29 C 11.985291 11.105002 8.839462 7.917174 7.532834 30 C 10.620930 9.802410 7.515897 6.549924 6.205106 31 C 14.307710 13.514888 11.197310 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199851 5.465484 4.172769 2.767811 2.221938 35 H 7.560450 6.962908 6.334098 5.356711 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004431 5.732027 5.879289 38 H 11.216929 11.001117 8.601428 7.405138 7.374364 39 H 13.435902 13.013453 10.601814 9.482847 9.313188 40 H 12.418663 11.381294 9.209843 8.389563 7.931410 41 H 9.949249 8.987084 6.786400 5.912699 5.499324 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128122 4.172699 4.686529 4.607342 3.886696 23 C 4.790083 5.656431 6.386695 6.666195 6.162329 24 C 4.884364 5.635032 6.061660 6.220487 5.790629 25 C 6.137221 6.716037 6.954547 7.133713 6.849806 26 C 7.198900 7.755557 8.104116 8.401500 8.147739 27 C 8.404941 8.860968 9.076068 9.369890 9.205010 28 C 8.695296 9.062514 9.054515 9.247619 9.157035 29 C 7.845654 8.196691 8.046571 8.117275 8.028817 30 C 6.539360 6.989583 6.936487 6.983303 6.796671 31 C 10.057140 10.353657 10.262097 10.457764 10.434409 32 H 5.712755 6.406064 7.117418 6.712064 5.849992 33 H 5.494576 6.094562 5.990100 4.894991 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720654 37 H 5.621163 6.436068 7.254275 7.636085 7.173249 38 H 7.241289 7.862715 8.394054 8.766192 8.459483 39 H 9.260120 9.711695 9.997738 10.355044 10.196849 40 H 8.343244 8.613501 8.285545 8.266315 8.245362 41 H 5.996312 6.431447 6.234492 6.137890 5.939541 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014042 6.459854 8.786275 8.610978 9.787372 34 H 2.967344 3.102830 4.351225 4.743599 6.085926 35 H 4.877095 5.313050 6.774164 6.362228 7.073207 36 H 1.084869 2.121855 4.471040 3.898653 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306309 4.853523 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402081 41 H 4.447614 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061718 6.028473 6.063864 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255537 13.655723 12.788383 11.412775 33 H 11.072754 12.192595 12.176360 11.025970 9.778861 34 H 7.005865 8.283822 8.744251 8.033592 6.708506 35 H 8.162896 9.021148 8.927832 7.947470 6.962964 36 H 6.255240 7.311944 7.287597 6.188087 4.900800 37 H 2.916136 4.251985 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622682 9.728022 9.736733 8.631453 7.368802 43 H 8.446346 9.647098 9.872861 8.940233 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136866 5.622684 6.053736 0.000000 35 H 10.050438 8.158390 6.985636 4.186687 0.000000 36 H 8.601265 6.922395 4.898858 3.975930 5.120999 37 H 6.633198 9.729433 9.759407 5.055986 7.586248 38 H 4.580809 11.775665 11.291990 6.888610 8.508635 39 H 2.671459 14.060662 13.174298 9.059547 9.920950 40 H 2.672927 13.270475 11.201644 8.650020 8.128268 41 H 4.597317 10.792740 8.889359 6.311389 6.307610 42 H 11.037762 5.196472 2.577769 4.780638 6.213936 43 H 11.225322 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619227 2.249338 0.000000 39 H 8.315920 4.701402 2.453660 0.000000 40 H 6.497808 6.335629 4.948827 4.293529 0.000000 41 H 4.081681 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872148 10.704122 8.879273 43 H 3.184677 6.905695 8.509002 10.529473 9.356943 41 42 43 41 H 0.000000 42 H 6.531933 0.000000 43 H 6.980907 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429787614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2233 2148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000650 0.000000092 -0.000000200 2 9 0.000000281 0.000001172 -0.000000175 3 9 0.000000727 -0.000000254 0.000000288 4 8 -0.000000418 -0.000000148 -0.000000092 5 1 -0.000000427 -0.000000106 -0.000000087 6 7 0.000000315 -0.000000439 0.000000174 7 7 -0.000000221 -0.000000320 0.000000018 8 7 0.000000077 -0.000000503 0.000000139 9 7 -0.000000140 -0.000000040 0.000000015 10 7 0.000000006 0.000000037 -0.000000044 11 6 -0.000000068 -0.000000307 0.000000048 12 6 0.000000386 -0.000000590 0.000000221 13 6 0.000000065 -0.000000599 0.000000119 14 6 -0.000000062 -0.000000229 0.000000027 15 6 0.000000245 0.000000149 0.000000019 16 6 0.000000133 0.000000503 -0.000000031 17 6 0.000000374 0.000000763 -0.000000071 18 6 0.000000810 0.000000760 0.000000041 19 6 0.000000919 0.000000338 0.000000148 20 6 0.000000702 0.000000107 0.000000157 21 6 0.000000055 -0.000000176 0.000000063 22 6 -0.000000229 -0.000000091 -0.000000042 23 6 -0.000000678 0.000000197 -0.000000218 24 6 -0.000000403 0.000000029 -0.000000101 25 6 -0.000000308 0.000000048 -0.000000116 26 6 -0.000000561 0.000000172 -0.000000234 27 6 -0.000000520 0.000000078 -0.000000212 28 6 -0.000000148 0.000000045 -0.000000071 29 6 0.000000170 -0.000000013 -0.000000034 30 6 0.000000042 -0.000000074 -0.000000011 31 6 -0.000000131 0.000000148 0.000000131 32 1 -0.000000223 -0.000000164 -0.000000026 33 1 0.000000637 -0.000000705 0.000000317 34 1 -0.000000188 0.000000531 -0.000000160 35 1 0.000000923 0.000000965 0.000000044 36 1 0.000000256 -0.000000384 0.000000158 37 1 -0.000000951 0.000000279 -0.000000319 38 1 -0.000000859 0.000000261 -0.000000287 39 1 -0.000000736 0.000000251 -0.000000231 40 1 0.000000403 -0.000000115 0.000000151 41 1 0.000000256 -0.000000143 0.000000109 42 1 0.000000323 -0.000000702 0.000000240 43 1 -0.000000183 -0.000000823 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001172 RMS 0.000000376 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 0.000000026 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= -7.73D-12 DEPred=-3.50D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.02276944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95037 0.04963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 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-0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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=-1.820685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674409 5.298333 7.287579 2 9 0 -1.138050 7.910614 3.752469 3 9 0 3.818710 9.714054 3.890309 4 8 0 3.131776 5.688419 4.876421 5 1 0 3.392916 5.428575 3.966925 6 7 0 5.362008 7.361396 0.982706 7 7 0 4.546634 5.968694 2.548568 8 7 0 5.013003 7.103274 3.124367 9 7 0 2.002964 7.549957 8.467924 10 7 0 -0.396946 9.351701 15.462536 11 6 0 4.776040 6.175416 1.265681 12 6 0 5.488624 7.918859 2.171550 13 6 0 4.923094 7.276417 4.564231 14 6 0 3.513660 7.003134 5.051568 15 6 0 2.371914 8.053209 4.904684 16 6 0 1.031611 7.535130 4.535057 17 6 0 0.075985 8.370259 4.094179 18 6 0 0.272299 9.802982 4.216026 19 6 0 1.549453 10.217259 4.189911 20 6 0 2.586988 9.407349 4.364594 21 6 0 3.010212 7.632038 6.282843 22 6 0 2.259037 6.940578 7.350210 23 6 0 1.041812 5.497514 8.870141 24 6 0 1.310585 6.747814 9.347474 25 6 0 0.937082 7.290386 10.666672 26 6 0 0.276764 6.508446 11.620278 27 6 0 -0.068588 7.033687 12.852583 28 6 0 0.244921 8.362047 13.155127 29 6 0 0.905510 9.152220 12.211221 30 6 0 1.246163 8.617268 10.980694 31 6 0 -0.110372 8.910289 14.432078 32 1 0 4.511016 5.444719 0.515175 33 1 0 5.902980 8.892644 2.386253 34 1 0 0.828064 6.477946 4.636203 35 1 0 -0.575434 10.420247 4.506576 36 1 0 3.610388 8.438036 6.691620 37 1 0 0.516729 4.688296 9.354595 38 1 0 0.028996 5.475467 11.404473 39 1 0 -0.579846 6.420391 13.585499 40 1 0 1.148284 10.182103 12.446426 41 1 0 1.757814 9.222437 10.243071 42 1 0 5.251703 8.282811 4.804690 43 1 0 5.584090 6.553583 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218328 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844252 4.942958 4.201194 0.000000 5 H 3.741253 5.170702 4.307261 0.981273 0.000000 6 N 7.589865 7.086888 4.046100 4.788926 4.064319 7 N 5.581871 6.126668 4.044486 2.738481 1.906445 8 N 5.633503 6.235524 2.971393 2.934369 2.477741 9 N 2.563391 5.677284 5.379109 4.199814 5.166355 10 N 9.356827 11.821660 12.321505 11.744672 12.724112 11 C 6.830274 6.646163 4.508560 3.997276 3.125303 12 C 6.898488 6.812648 2.994239 4.224443 3.717106 13 C 4.677969 6.148058 2.759693 2.414129 2.472395 14 C 3.359901 4.914222 2.964906 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968256 16 C 3.604556 2.336849 3.596016 2.817368 3.214981 17 C 4.710573 1.342356 3.981876 4.140293 4.435282 18 C 5.629585 2.405208 3.562448 5.053946 5.379196 19 C 5.814379 3.568563 2.343610 4.846178 5.136105 20 C 5.124515 4.060889 1.355047 3.793310 4.079008 21 C 2.870547 4.867081 3.273024 2.402177 3.219501 22 C 1.744328 5.042312 4.700603 2.906752 3.875365 23 C 1.715912 6.063449 7.091481 4.511562 5.438195 24 C 2.544903 6.217073 6.698501 4.942607 5.918344 25 C 3.991264 7.245486 7.752228 6.396091 7.374555 26 C 4.710633 8.116045 9.087009 7.369066 8.333687 27 C 6.084304 9.204609 10.130045 8.698921 9.670228 28 C 6.771846 9.514536 10.021814 9.166198 10.145846 29 C 6.299674 8.790234 8.834024 8.411508 9.381958 30 C 4.983756 7.644022 7.621975 7.028217 7.998079 31 C 8.202166 10.775413 11.278857 10.592570 11.572156 32 H 7.343924 6.962230 5.486167 4.580629 3.628358 33 H 7.404247 7.239269 2.698347 4.914017 4.560561 34 H 3.022843 2.588267 4.469085 2.447069 2.850891 35 H 6.247382 2.680200 4.492994 6.022490 6.399673 36 H 3.736430 5.609317 3.085282 3.329325 4.065478 37 H 2.446411 6.671240 8.125254 5.281360 6.152029 38 H 4.437068 8.114500 9.422856 7.231048 8.163043 39 H 6.782660 9.960966 11.144156 9.495260 10.453875 40 H 7.123322 9.272102 8.975377 9.023991 9.976790 41 H 4.913297 7.227367 6.696759 6.570997 7.513785 42 H 5.279098 6.486496 2.222165 3.351135 3.507649 43 H 4.676412 6.979384 3.801263 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633961 6.149266 0.000000 10 N 15.709626 14.235669 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483345 2.898640 2.443800 3.775276 11.366479 15 C 4.980079 3.824382 3.323742 3.617467 10.991856 16 C 5.603724 4.330733 4.245943 4.051072 11.169176 17 C 6.216197 5.305009 5.188442 4.849308 11.420439 18 C 6.505448 5.979308 5.563670 5.113704 11.275439 19 C 5.742621 5.452285 4.777915 5.061776 11.472129 20 C 4.829475 4.354597 3.568259 4.541840 11.492226 21 C 5.804796 4.367164 3.777133 2.407460 9.941464 22 C 7.095818 5.406795 5.046637 1.298538 8.870038 23 C 9.184214 7.243485 7.166780 2.301763 7.770743 24 C 9.314497 7.569951 7.249918 1.377109 6.862206 25 C 10.647263 8.982168 8.575226 2.457228 5.387853 26 C 11.821386 10.040869 9.745064 3.741903 4.827104 27 C 13.057288 11.340512 10.975682 4.876791 3.506118 28 C 13.242119 11.693245 11.177444 5.071496 2.591436 29 C 12.212575 10.805531 10.180403 4.217099 3.508166 30 C 10.884722 9.434448 8.843254 2.833004 4.829710 31 C 14.602453 13.098034 12.545063 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210373 33 H 2.146465 3.227306 2.130426 7.348446 14.522016 34 H 5.889413 4.294802 4.493373 4.148696 11.268034 35 H 7.551652 7.062981 6.644053 5.529826 11.009392 36 H 6.067868 4.913155 4.058844 2.554947 9.686200 37 H 10.035474 8.012588 8.053840 3.344276 7.738803 38 H 11.857950 9.953863 9.800522 4.101630 5.628009 39 H 13.965011 12.177795 11.881985 5.842636 3.485584 40 H 12.535100 11.281365 10.550641 4.846354 3.489158 41 H 10.109801 8.807369 8.109443 2.451211 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109476 43 H 4.152503 2.770318 2.082225 5.049820 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610199 1.516141 0.000000 15 C 4.748502 4.147524 2.688463 1.558146 0.000000 16 C 5.153483 5.059484 3.900182 2.590438 1.483725 17 C 5.908320 5.761677 4.991182 3.821417 2.455346 18 C 6.492108 5.910994 5.304213 4.363910 2.818571 19 C 5.941252 4.987333 4.491116 3.864086 2.422902 20 C 4.984035 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809109 2.595999 1.471400 1.576113 22 C 6.628897 6.181083 3.869323 2.619494 2.689105 23 C 8.498930 8.396914 6.063802 4.791495 4.901591 24 C 8.812059 8.385776 6.017395 4.834618 4.750669 25 C 10.215644 9.658085 7.288914 6.184712 5.986747 26 C 11.294780 10.882610 8.483275 7.339629 7.202440 27 C 12.588223 12.072721 9.678460 8.584246 8.376429 28 C 12.910125 12.179154 9.842123 8.843018 8.525801 29 C 11.985292 11.105004 8.839461 7.917174 7.532838 30 C 10.620930 9.802411 7.515896 6.549924 6.205109 31 C 14.307710 13.514889 11.197308 10.235469 9.882690 32 H 1.080469 3.133793 4.463158 4.899207 5.536043 33 H 3.147857 1.079836 2.883740 4.047591 4.417643 34 H 5.199852 5.465488 4.172769 2.767811 2.221938 35 H 7.560440 6.962907 6.334098 5.356712 3.801081 36 H 5.993247 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314098 7.004428 5.732026 5.879291 38 H 11.216927 11.001116 8.601425 7.405137 7.374366 39 H 13.435901 13.013453 10.601811 9.482846 9.313191 40 H 12.418664 11.381296 9.209842 8.389563 7.931414 41 H 9.949250 8.987086 6.786400 5.912699 5.499327 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887885 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128123 4.172702 4.686534 4.607347 3.886697 23 C 4.790086 5.656438 6.386704 6.666202 6.162332 24 C 4.884367 5.635039 6.061670 6.220495 5.790632 25 C 6.137225 6.716046 6.954561 7.133724 6.849811 26 C 7.198904 7.755567 8.104131 8.401511 8.147743 27 C 8.404946 8.860980 9.076085 9.369903 9.205016 28 C 8.695302 9.062527 9.054534 9.247633 9.157042 29 C 7.845659 8.196704 8.046589 8.117290 8.028824 30 C 6.539364 6.989594 6.936502 6.983315 6.796677 31 C 10.057147 10.353672 10.262117 10.457781 10.434417 32 H 5.712751 6.406055 7.117407 6.712054 5.849987 33 H 5.494582 6.094568 5.990105 4.894995 3.895453 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386718 4.374298 3.697518 2.720655 37 H 5.621166 6.436077 7.254285 7.636093 7.173252 38 H 7.241292 7.862724 8.394067 8.766201 8.459487 39 H 9.260126 9.711707 9.997755 10.355057 10.196855 40 H 8.343251 8.613514 8.285563 8.266330 8.245370 41 H 5.996316 6.431457 6.234506 6.137902 5.939547 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878160 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113937 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484214 10.919358 33 H 5.014045 6.459856 8.786276 8.610980 9.787374 34 H 2.967342 3.102829 4.351225 4.743598 6.085926 35 H 4.877099 5.313058 6.774177 6.362242 7.073226 36 H 1.084869 2.121855 4.471040 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306309 4.853522 2.729308 2.737258 2.159375 39 H 8.227113 6.870857 5.071103 4.652074 3.402575 40 H 6.925270 6.141064 5.894618 4.628627 3.402081 41 H 4.447615 3.718434 4.033937 2.669432 2.141462 42 H 2.762738 4.151783 6.481431 6.206892 7.345998 43 H 3.050945 4.061717 6.028469 6.063861 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255536 13.655722 12.788382 11.412774 33 H 11.072755 12.192596 12.176363 11.025973 9.778864 34 H 7.005866 8.283823 8.744253 8.033594 6.708507 35 H 8.162915 9.021171 8.927856 7.947493 6.962984 36 H 6.255240 7.311944 7.287597 6.188087 4.900800 37 H 2.916135 4.251984 5.292860 5.313951 4.314289 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622680 9.728020 9.736731 8.631452 7.368801 43 H 8.446342 9.647093 9.872857 8.940231 7.632280 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463380 4.162533 0.000000 34 H 10.136869 5.622683 6.053743 0.000000 35 H 10.050465 8.158377 6.985641 4.186687 0.000000 36 H 8.601265 6.922394 4.898860 3.975929 5.121004 37 H 6.633197 9.729432 9.759407 5.055986 7.586262 38 H 4.580810 11.775664 11.291991 6.888610 8.508652 39 H 2.671459 14.060661 13.174299 9.059548 9.920973 40 H 2.672927 13.270475 11.201648 8.650023 8.128292 41 H 4.597317 10.792740 8.889362 6.311390 6.307628 42 H 11.037761 5.196472 2.577770 4.780639 6.213938 43 H 11.225318 4.789995 3.559139 4.774576 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619226 2.249337 0.000000 39 H 8.315919 4.701401 2.453660 0.000000 40 H 6.497809 6.335629 4.948827 4.293529 0.000000 41 H 4.081682 4.784153 4.286893 4.948529 2.479366 42 H 2.505696 7.486130 8.872146 10.704119 8.879272 43 H 3.184678 6.905690 8.508998 10.529468 9.356941 41 42 43 41 H 0.000000 42 H 6.531933 0.000000 43 H 6.980907 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427836695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1685 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2866 1862. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000692 0.000000145 -0.000000195 2 9 0.000000257 0.000001179 -0.000000156 3 9 0.000000756 -0.000000237 0.000000254 4 8 -0.000000398 -0.000000097 -0.000000081 5 1 -0.000000432 -0.000000131 -0.000000095 6 7 0.000000232 -0.000000391 0.000000201 7 7 -0.000000106 -0.000000411 0.000000021 8 7 0.000000114 -0.000000505 0.000000079 9 7 -0.000000055 -0.000000115 -0.000000052 10 7 -0.000000042 0.000000081 -0.000000056 11 6 -0.000000070 -0.000000313 0.000000078 12 6 0.000000341 -0.000000531 0.000000210 13 6 0.000000058 -0.000000616 0.000000147 14 6 -0.000000081 -0.000000229 0.000000002 15 6 0.000000210 0.000000080 0.000000048 16 6 0.000000165 0.000000493 -0.000000112 17 6 0.000000415 0.000000728 -0.000000071 18 6 0.000000719 0.000000775 0.000000110 19 6 0.000000933 0.000000449 0.000000197 20 6 0.000000704 0.000000028 0.000000122 21 6 0.000000017 -0.000000204 0.000000080 22 6 -0.000000157 -0.000000036 -0.000000043 23 6 -0.000000719 0.000000146 -0.000000228 24 6 -0.000000376 0.000000066 -0.000000095 25 6 -0.000000287 0.000000053 -0.000000090 26 6 -0.000000584 0.000000168 -0.000000214 27 6 -0.000000537 0.000000107 -0.000000193 28 6 -0.000000153 0.000000064 -0.000000103 29 6 0.000000155 -0.000000015 -0.000000001 30 6 0.000000070 -0.000000077 0.000000028 31 6 -0.000000085 0.000000089 0.000000097 32 1 -0.000000212 -0.000000176 -0.000000021 33 1 0.000000620 -0.000000700 0.000000319 34 1 -0.000000170 0.000000576 -0.000000180 35 1 0.000000934 0.000000949 0.000000082 36 1 0.000000250 -0.000000398 0.000000146 37 1 -0.000000980 0.000000272 -0.000000318 38 1 -0.000000867 0.000000258 -0.000000285 39 1 -0.000000742 0.000000262 -0.000000241 40 1 0.000000392 -0.000000131 0.000000146 41 1 0.000000264 -0.000000141 0.000000106 42 1 0.000000321 -0.000000698 0.000000234 43 1 -0.000000179 -0.000000815 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000049 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= -4.55D-13 DEPred=-1.82D-12 R= 2.50D-01 Trust test= 2.50D-01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.97280711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 -0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 -0.00000 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2.45172 0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 -0.00001 -0.00001 -2.87676 D48 0.27800 -0.00000 0.00000 -0.00001 -0.00001 0.27800 D49 -0.28584 -0.00000 0.00000 -0.00000 -0.00000 -0.28585 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 -0.00000 0.00000 -0.00001 -0.00001 2.28570 D52 -0.84272 -0.00000 0.00000 -0.00001 -0.00001 -0.84273 D53 0.08181 0.00000 0.00000 0.00001 0.00001 0.08182 D54 3.06643 0.00000 0.00000 0.00001 0.00001 3.06644 D55 -2.46766 -0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51696 0.00000 0.00000 0.00001 0.00001 0.51697 D57 1.25107 0.00000 0.00000 0.00001 0.00001 1.25108 D58 -2.04749 0.00000 0.00000 0.00001 0.00001 -2.04748 D59 -0.19821 -0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55589 D61 2.32004 -0.00000 0.00000 -0.00001 -0.00001 2.32003 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20001 -0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12201 -0.00000 0.00000 0.00000 0.00000 -0.12201 D76 2.99480 0.00000 0.00000 0.00001 0.00001 2.99481 D77 1.21134 -0.00000 0.00000 0.00000 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-0.00124 D96 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13766 0.00000 0.00000 0.00001 0.00001 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.764590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674440 5.298322 7.287587 2 9 0 -1.138056 7.910590 3.752510 3 9 0 3.818692 9.714060 3.890303 4 8 0 3.131796 5.688416 4.876420 5 1 0 3.392939 5.428571 3.966924 6 7 0 5.361977 7.361410 0.982690 7 7 0 4.546654 5.968690 2.548564 8 7 0 5.013003 7.103283 3.124356 9 7 0 2.002981 7.549951 8.467926 10 7 0 -0.396980 9.351722 15.462512 11 6 0 4.776040 6.175416 1.265674 12 6 0 5.488593 7.918878 2.171531 13 6 0 4.923100 7.276428 4.564220 14 6 0 3.513672 7.003134 5.051565 15 6 0 2.371918 8.053202 4.904689 16 6 0 1.031616 7.535115 4.535072 17 6 0 0.075979 8.370240 4.094210 18 6 0 0.272284 9.802965 4.216065 19 6 0 1.549435 10.217250 4.189937 20 6 0 2.586978 9.407345 4.364602 21 6 0 3.010227 7.632033 6.282844 22 6 0 2.259060 6.940570 7.350214 23 6 0 1.041838 5.497505 8.870147 24 6 0 1.310602 6.747809 9.347475 25 6 0 0.937090 7.290385 10.666669 26 6 0 0.276703 6.508470 11.620247 27 6 0 -0.068659 7.033715 12.852548 28 6 0 0.244909 8.362057 13.155115 29 6 0 0.905565 9.152206 12.211235 30 6 0 1.246227 8.617249 10.980713 31 6 0 -0.110396 8.910305 14.432059 32 1 0 4.511026 5.444711 0.515173 33 1 0 5.902928 8.892673 2.386228 34 1 0 0.828077 6.477929 4.636213 35 1 0 -0.575449 10.420222 4.506630 36 1 0 3.610400 8.438034 6.691618 37 1 0 0.516762 4.688284 9.354604 38 1 0 0.028883 5.475508 11.404423 39 1 0 -0.579971 6.420439 13.585442 40 1 0 1.148383 10.182075 12.446457 41 1 0 1.757928 9.222400 10.243111 42 1 0 5.251701 8.282826 4.804675 43 1 0 5.584106 6.553602 5.049804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969765 5.276443 0.000000 4 O 2.844255 4.942962 4.201197 0.000000 5 H 3.741257 5.170717 4.307267 0.981273 0.000000 6 N 7.589861 7.086885 4.046097 4.788919 4.064312 7 N 5.581877 6.126695 4.044500 2.738483 1.906446 8 N 5.633506 6.235532 2.971398 2.934368 2.477739 9 N 2.563391 5.677264 5.379108 4.199816 5.166357 10 N 9.356828 11.821599 12.321494 11.744676 12.724116 11 C 6.830275 6.646181 4.508568 3.997273 3.125300 12 C 6.898485 6.812638 2.994231 4.224437 3.717100 13 C 4.677973 6.148061 2.759697 2.414129 2.472394 14 C 3.359904 4.914224 2.964909 1.380213 1.915795 15 C 3.708644 3.696995 2.424992 2.484034 2.968261 16 C 3.604554 2.336849 3.596015 2.817370 3.214991 17 C 4.710565 1.342356 3.981875 4.140296 4.435295 18 C 5.629574 2.405208 3.562448 5.053948 5.379208 19 C 5.814372 3.568562 2.343610 4.846180 5.136116 20 C 5.124514 4.060889 1.355048 3.793312 4.079015 21 C 2.870547 4.867078 3.273027 2.402177 3.219503 22 C 1.744328 5.042303 4.700605 2.906753 3.875367 23 C 1.715912 6.063426 7.091481 4.511566 5.438199 24 C 2.544903 6.217044 6.698499 4.942610 5.918348 25 C 3.991265 7.245446 7.752223 6.396094 7.374559 26 C 4.710634 8.115958 9.086998 7.369074 8.333694 27 C 6.084305 9.204522 10.130033 8.698929 9.670235 28 C 6.771847 9.514484 10.021805 9.166202 10.145850 29 C 6.299674 8.790224 8.834020 8.411508 9.381958 30 C 4.983756 7.644024 7.621974 7.028216 7.998079 31 C 8.202167 10.775356 11.278847 10.592574 11.572159 32 H 7.343926 6.962258 5.486179 4.580627 3.628356 33 H 7.404241 7.239245 2.698324 4.914009 4.560554 34 H 3.022845 2.588267 4.469083 2.447070 2.850897 35 H 6.247367 2.680201 4.492994 6.022491 6.399684 36 H 3.736431 5.609313 3.085287 3.329325 4.065478 37 H 2.446410 6.671217 8.125254 5.281364 6.152033 38 H 4.437070 8.114379 9.422843 7.231060 8.163054 39 H 6.782661 9.960852 11.144142 9.495269 10.453884 40 H 7.123322 9.272117 8.975375 9.023988 9.976788 41 H 4.913296 7.227411 6.696764 6.570991 7.513781 42 H 5.279102 6.486495 2.222166 3.351135 3.507648 43 H 4.676419 6.979389 3.801266 2.606229 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206532 6.633966 6.149267 0.000000 10 N 15.709620 14.235676 13.658459 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206260 14.606272 13 C 3.609320 2.432028 1.453021 4.882708 12.303775 14 C 4.483340 2.898644 2.443800 3.775277 11.366481 15 C 4.980071 3.824395 3.323743 3.617462 10.991841 16 C 5.603715 4.330750 4.245945 4.051063 11.169149 17 C 6.216194 5.305035 5.188449 4.849289 11.420390 18 C 6.505450 5.979336 5.563680 5.113678 11.275376 19 C 5.742624 5.452310 4.777924 5.061756 11.472080 20 C 4.829472 4.354615 3.568265 4.541831 11.492202 21 C 5.804791 4.367169 3.777134 2.407460 9.941463 22 C 7.095813 5.406800 5.046638 1.298538 8.870038 23 C 9.184210 7.243491 7.166784 2.301763 7.770744 24 C 9.314493 7.569957 7.249921 1.377109 6.862206 25 C 10.647259 8.982174 8.575230 2.457228 5.387854 26 C 11.821385 10.040881 9.745077 3.741905 4.827104 27 C 13.057286 11.340524 10.975693 4.876792 3.506118 28 C 13.242115 11.693251 11.177449 5.071496 2.591436 29 C 12.212567 10.805532 10.180399 4.217097 3.508166 30 C 10.884714 9.434448 8.843249 2.833002 4.829711 31 C 14.602448 13.098041 12.545067 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210373 33 H 2.146465 3.227306 2.130426 7.348438 14.522010 34 H 5.889399 4.294813 4.493372 4.148693 11.268017 35 H 7.551656 7.063009 6.644062 5.529794 11.009310 36 H 6.067867 4.913159 4.058845 2.554947 9.686201 37 H 10.035470 8.012594 8.053844 3.344276 7.738806 38 H 11.857952 9.953880 9.800542 4.101633 5.628009 39 H 13.965011 12.177809 11.882002 5.842637 3.485584 40 H 12.535090 11.281362 10.550631 4.846351 3.489158 41 H 10.109789 8.807364 8.109429 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950828 12.109485 43 H 4.152507 2.770312 2.082224 5.049825 12.329938 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610193 1.516141 0.000000 15 C 4.748507 4.147512 2.688462 1.558146 0.000000 16 C 5.153490 5.059470 3.900182 2.590439 1.483725 17 C 5.908336 5.761667 4.991184 3.821419 2.455346 18 C 6.492129 5.910988 5.304215 4.363910 2.818570 19 C 5.941272 4.987327 4.491117 3.864087 2.422901 20 C 4.984046 3.929944 3.168299 2.666629 1.473652 21 C 5.514692 4.809103 2.595999 1.471400 1.576113 22 C 6.628897 6.181078 3.869325 2.619495 2.689104 23 C 8.498931 8.396911 6.063808 4.791498 4.901586 24 C 8.812060 8.385772 6.017401 4.834620 4.750662 25 C 10.215645 9.658082 7.288920 6.184714 5.986738 26 C 11.294784 10.882614 8.483295 7.339636 7.202419 27 C 12.588226 12.072724 9.678479 8.584251 8.376408 28 C 12.910125 12.179151 9.842131 8.843020 8.525789 29 C 11.985289 11.104994 8.839456 7.917172 7.532836 30 C 10.620928 9.802401 7.515889 6.549921 6.205110 31 C 14.307710 13.514886 11.197317 10.235470 9.882676 32 H 1.080469 3.133793 4.463157 4.899209 5.536051 33 H 3.147857 1.079836 2.883740 4.047582 4.417623 34 H 5.199852 5.465473 4.172769 2.767811 2.221938 35 H 7.560463 6.962902 6.334098 5.356711 3.801079 36 H 5.993249 4.922227 2.756508 2.181300 2.207951 37 H 9.261955 9.314095 7.004434 5.732028 5.879287 38 H 11.216933 11.001126 8.601457 7.405147 7.374337 39 H 13.435906 13.013460 10.601838 9.482853 9.313164 40 H 12.418660 11.381282 9.209828 8.389558 7.931418 41 H 9.949245 8.987069 6.786378 5.912692 5.499341 42 H 4.146319 2.668711 1.085649 2.172398 2.890655 43 H 3.887883 3.187092 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730167 2.352953 1.327761 0.000000 21 C 2.641781 3.734285 4.059662 3.632839 2.647740 22 C 3.128119 4.172693 4.686521 4.607337 3.886694 23 C 4.790076 5.656418 6.386679 6.666184 6.162324 24 C 4.884354 5.635014 6.061638 6.220472 5.790621 25 C 6.137207 6.716012 6.954517 7.133692 6.849795 26 C 7.198861 7.755496 8.104050 8.401453 8.147713 27 C 8.404904 8.860909 9.076002 9.369842 9.204985 28 C 8.695279 9.062483 9.054478 9.247591 9.157020 29 C 7.845658 8.196694 8.046569 8.117272 8.028816 30 C 6.539370 6.989594 6.936494 6.983307 6.796674 31 C 10.057122 10.353625 10.262058 10.457735 10.434393 32 H 5.712763 6.406080 7.117437 6.712081 5.850003 33 H 5.494559 6.094544 5.990082 4.894973 3.895430 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386713 4.374290 3.697511 2.720654 37 H 5.621157 6.436058 7.254262 7.636076 7.173245 38 H 7.241232 7.862628 8.393963 8.766128 8.459449 39 H 9.260071 9.711616 9.997652 10.354982 10.196816 40 H 8.343263 8.613526 8.285567 8.266329 8.245370 41 H 5.996346 6.431494 6.234539 6.137923 5.939561 42 H 4.294285 5.224988 5.239454 4.222164 2.925570 43 H 4.685455 5.878163 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348449 7.350288 9.046747 9.484215 10.919359 33 H 5.014035 6.459848 8.786271 8.610973 9.787368 34 H 2.967344 3.102830 4.351221 4.743592 6.085916 35 H 4.877090 5.313040 6.774145 6.362201 7.073170 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729307 2.737259 2.159375 39 H 8.227115 6.870859 5.071103 4.652075 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033938 2.669432 2.141462 42 H 2.762738 4.151786 6.481437 6.206898 7.346005 43 H 3.050944 4.061720 6.028479 6.063871 7.327127 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454129 3.719960 32 H 11.932466 13.255537 13.655723 12.788383 11.412775 33 H 11.072757 12.192597 12.176356 11.025958 9.778849 34 H 7.005832 8.283791 8.744239 8.033600 6.708519 35 H 8.162813 9.021065 8.927784 7.947466 6.962971 36 H 6.255249 7.311952 7.287598 6.188081 4.900792 37 H 2.916135 4.251985 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622701 9.728040 9.736739 8.631446 7.368793 43 H 8.446378 9.647128 9.872872 8.940223 7.632268 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463373 4.162533 0.000000 34 H 10.136853 5.622688 6.053720 0.000000 35 H 10.050387 8.158410 6.985619 4.186687 0.000000 36 H 8.601267 6.922397 4.898853 3.975931 5.120993 37 H 6.633200 9.729433 9.759402 5.055983 7.586230 38 H 4.580810 11.775666 11.292000 6.888558 8.508523 39 H 2.671459 14.060662 13.174305 9.059504 9.920842 40 H 2.672927 13.270475 11.201627 8.650040 8.128294 41 H 4.597318 10.792741 8.889339 6.311422 6.307665 42 H 11.037769 5.196472 2.577769 4.780637 6.213934 43 H 11.225334 4.789991 3.559149 4.774579 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619241 2.249334 0.000000 39 H 8.315931 4.701401 2.453659 0.000000 40 H 6.497797 6.335632 4.948827 4.293529 0.000000 41 H 4.081664 4.784156 4.286893 4.948529 2.479366 42 H 2.505697 7.486137 8.872178 10.704147 8.879257 43 H 3.184676 6.905700 8.509053 10.529516 9.356919 41 42 43 41 H 0.000000 42 H 6.531909 0.000000 43 H 6.980871 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183538 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434240845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000055 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2109 1825. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2347 1826. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000633 0.000000027 -0.000000237 2 9 0.000000297 0.000001162 -0.000000203 3 9 0.000000668 -0.000000269 0.000000290 4 8 -0.000000443 -0.000000232 -0.000000176 5 1 -0.000000433 -0.000000047 0.000000008 6 7 0.000000341 -0.000000452 0.000000148 7 7 -0.000000270 -0.000000261 -0.000000036 8 7 0.000000048 -0.000000448 0.000000238 9 7 -0.000000174 -0.000000006 0.000000136 10 7 0.000000045 0.000000011 -0.000000079 11 6 -0.000000050 -0.000000367 0.000000021 12 6 0.000000414 -0.000000636 0.000000208 13 6 0.000000107 -0.000000557 0.000000109 14 6 -0.000000108 -0.000000228 0.000000095 15 6 0.000000383 0.000000153 -0.000000111 16 6 0.000000092 0.000000518 -0.000000001 17 6 0.000000244 0.000000766 -0.000000006 18 6 0.000000883 0.000000743 -0.000000050 19 6 0.000001065 0.000000228 0.000000165 20 6 0.000000613 0.000000241 0.000000180 21 6 0.000000153 -0.000000168 0.000000114 22 6 -0.000000325 -0.000000127 -0.000000098 23 6 -0.000000672 0.000000267 -0.000000251 24 6 -0.000000405 -0.000000005 -0.000000109 25 6 -0.000000330 0.000000056 -0.000000087 26 6 -0.000000541 0.000000223 -0.000000215 27 6 -0.000000484 0.000000192 -0.000000181 28 6 -0.000000140 0.000000023 -0.000000044 29 6 0.000000118 -0.000000059 0.000000052 30 6 -0.000000013 -0.000000091 0.000000019 31 6 -0.000000126 0.000000090 -0.000000029 32 1 -0.000000231 -0.000000157 -0.000000041 33 1 0.000000617 -0.000000720 0.000000329 34 1 -0.000000185 0.000000487 -0.000000169 35 1 0.000000892 0.000000980 0.000000069 36 1 0.000000273 -0.000000366 0.000000173 37 1 -0.000000921 0.000000301 -0.000000340 38 1 -0.000000840 0.000000261 -0.000000269 39 1 -0.000000707 0.000000266 -0.000000252 40 1 0.000000395 -0.000000142 0.000000145 41 1 0.000000253 -0.000000134 0.000000109 42 1 0.000000325 -0.000000696 0.000000255 43 1 -0.000000195 -0.000000824 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000379 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 0.000000055 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= 3.18D-11 DEPred=-1.76D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.39949514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35414 0.64586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 -0.00000 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0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 0.00000 -3.14091 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.550678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674427 5.298326 7.287583 2 9 0 -1.138053 7.910613 3.752502 3 9 0 3.818705 9.714056 3.890306 4 8 0 3.131786 5.688416 4.876418 5 1 0 3.392926 5.428572 3.966922 6 7 0 5.361986 7.361402 0.982694 7 7 0 4.546644 5.968688 2.548563 8 7 0 5.013003 7.103275 3.124358 9 7 0 2.002977 7.549952 8.467925 10 7 0 -0.396977 9.351716 15.462516 11 6 0 4.776036 6.175413 1.265674 12 6 0 5.488603 7.918867 2.171537 13 6 0 4.923099 7.276419 4.564222 14 6 0 3.513668 7.003132 5.051565 15 6 0 2.371920 8.053206 4.904689 16 6 0 1.031615 7.535126 4.535069 17 6 0 0.075984 8.370256 4.094204 18 6 0 0.272297 9.802980 4.216059 19 6 0 1.549450 10.217258 4.189934 20 6 0 2.586988 9.407348 4.364602 21 6 0 3.010225 7.632032 6.282844 22 6 0 2.259053 6.940571 7.350213 23 6 0 1.041826 5.497508 8.870143 24 6 0 1.310597 6.747810 9.347474 25 6 0 0.937087 7.290384 10.666669 26 6 0 0.276744 6.508454 11.620265 27 6 0 -0.068616 7.033698 12.852567 28 6 0 0.244909 8.362054 13.155117 29 6 0 0.905522 9.152217 12.211220 30 6 0 1.246184 8.617262 10.980697 31 6 0 -0.110394 8.910300 14.432062 32 1 0 4.511017 5.444713 0.515171 33 1 0 5.902947 8.892658 2.386236 34 1 0 0.828071 6.477941 4.636210 35 1 0 -0.575433 10.420242 4.506622 36 1 0 3.610401 8.438030 6.691620 37 1 0 0.516744 4.688290 9.354598 38 1 0 0.028961 5.475480 11.404455 39 1 0 -0.579894 6.420410 13.585475 40 1 0 1.148308 10.182097 12.446429 41 1 0 1.757853 9.222424 10.243082 42 1 0 5.251705 8.282814 4.804680 43 1 0 5.584100 6.553587 5.049806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969765 5.276443 0.000000 4 O 2.844254 4.942961 4.201196 0.000000 5 H 3.741255 5.170713 4.307265 0.981273 0.000000 6 N 7.589862 7.086887 4.046097 4.788921 4.064314 7 N 5.581875 6.126689 4.044496 2.738482 1.906445 8 N 5.633504 6.235531 2.971397 2.934368 2.477739 9 N 2.563391 5.677267 5.379110 4.199815 5.166357 10 N 9.356828 11.821607 12.321498 11.744675 12.724115 11 C 6.830274 6.646178 4.508566 3.997274 3.125301 12 C 6.898486 6.812642 2.994233 4.224439 3.717101 13 C 4.677971 6.148061 2.759696 2.414129 2.472394 14 C 3.359903 4.914224 2.964908 1.380213 1.915794 15 C 3.708645 3.696996 2.424992 2.484034 2.968259 16 C 3.604555 2.336849 3.596015 2.817369 3.214988 17 C 4.710567 1.342356 3.981875 4.140295 4.435292 18 C 5.629577 2.405208 3.562448 5.053947 5.379205 19 C 5.814374 3.568562 2.343610 4.846179 5.136113 20 C 5.124514 4.060889 1.355047 3.793311 4.079013 21 C 2.870547 4.867078 3.273027 2.402177 3.219502 22 C 1.744328 5.042304 4.700605 2.906753 3.875366 23 C 1.715912 6.063431 7.091481 4.511564 5.438198 24 C 2.544903 6.217050 6.698501 4.942609 5.918346 25 C 3.991265 7.245454 7.752226 6.396093 7.374557 26 C 4.710633 8.115997 9.087004 7.369070 8.333690 27 C 6.084305 9.204556 10.130040 8.698925 9.670232 28 C 6.771846 9.514492 10.021809 9.166201 10.145848 29 C 6.299674 8.790205 8.834020 8.411509 9.381959 30 C 4.983756 7.644001 7.621973 7.028218 7.998080 31 C 8.202167 10.775364 11.278851 10.592573 11.572158 32 H 7.343925 6.962253 5.486175 4.580627 3.628357 33 H 7.404242 7.239252 2.698330 4.914011 4.560555 34 H 3.022845 2.588267 4.469083 2.447070 2.850896 35 H 6.247371 2.680201 4.492994 6.022491 6.399681 36 H 3.736430 5.609314 3.085287 3.329325 4.065478 37 H 2.446411 6.671221 8.125254 5.281362 6.152031 38 H 4.437069 8.114443 9.422852 7.231053 8.163048 39 H 6.782661 9.960904 11.144150 9.495265 10.453880 40 H 7.123322 9.272079 8.975373 9.023990 9.976790 41 H 4.913297 7.227361 6.696759 6.570995 7.513784 42 H 5.279100 6.486496 2.222166 3.351135 3.507648 43 H 4.676416 6.979388 3.801265 2.606229 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633965 6.149267 0.000000 10 N 15.709623 14.235675 13.658459 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440184 12 C 1.319146 2.198325 1.341363 7.206261 14.606274 13 C 3.609320 2.432028 1.453021 4.882707 12.303775 14 C 4.483341 2.898643 2.443800 3.775277 11.366481 15 C 4.980073 3.824391 3.323742 3.617463 10.991844 16 C 5.603718 4.330746 4.245944 4.051065 11.169153 17 C 6.216196 5.305029 5.188448 4.849292 11.420397 18 C 6.505451 5.979330 5.563678 5.113683 11.275387 19 C 5.742624 5.452304 4.777922 5.061760 11.472090 20 C 4.829473 4.354610 3.568263 4.541833 11.492207 21 C 5.804793 4.367168 3.777134 2.407460 9.941464 22 C 7.095815 5.406798 5.046638 1.298538 8.870038 23 C 9.184211 7.243489 7.166782 2.301763 7.770744 24 C 9.314494 7.569955 7.249920 1.377109 6.862206 25 C 10.647260 8.982173 8.575229 2.457228 5.387853 26 C 11.821384 10.040875 9.745070 3.741904 4.827104 27 C 13.057286 11.340519 10.975688 4.876791 3.506118 28 C 13.242117 11.693250 11.177448 5.071496 2.591436 29 C 12.212571 10.805534 10.180403 4.217098 3.508166 30 C 10.884718 9.434451 8.843254 2.833003 4.829710 31 C 14.602450 13.098040 12.545067 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210373 33 H 2.146465 3.227306 2.130426 7.348440 14.522013 34 H 5.889403 4.294810 4.493372 4.148693 11.268018 35 H 7.551656 7.063002 6.644060 5.529800 11.009324 36 H 6.067867 4.913158 4.058845 2.554948 9.686202 37 H 10.035471 8.012591 8.053842 3.344276 7.738804 38 H 11.857950 9.953871 9.800530 4.101631 5.628009 39 H 13.965010 12.177802 11.881993 5.842636 3.485584 40 H 12.535095 11.281367 10.550640 4.846353 3.489157 41 H 10.109795 8.807370 8.109440 2.451210 5.648230 42 H 3.933032 3.307923 2.066826 4.950828 12.109485 43 H 4.152506 2.770314 2.082224 5.049824 12.329936 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610194 1.516141 0.000000 15 C 4.748506 4.147515 2.688462 1.558145 0.000000 16 C 5.153489 5.059474 3.900182 2.590439 1.483726 17 C 5.908334 5.761670 4.991184 3.821418 2.455346 18 C 6.492125 5.910990 5.304214 4.363910 2.818570 19 C 5.941268 4.987329 4.491117 3.864087 2.422902 20 C 4.984043 3.929947 3.168299 2.666629 1.473652 21 C 5.514692 4.809104 2.595999 1.471400 1.576113 22 C 6.628897 6.181079 3.869325 2.619495 2.689104 23 C 8.498930 8.396912 6.063806 4.791496 4.901588 24 C 8.812060 8.385773 6.017400 4.834620 4.750664 25 C 10.215644 9.658083 7.288919 6.184713 5.986740 26 C 11.294782 10.882611 8.483285 7.339632 7.202429 27 C 12.588224 12.072722 9.678470 8.584248 8.376418 28 C 12.910126 12.179153 9.842130 8.843020 8.525791 29 C 11.985291 11.105000 8.839463 7.917174 7.532831 30 C 10.620930 9.802407 7.515897 6.549924 6.205104 31 C 14.307711 13.514888 11.197316 10.235470 9.882679 32 H 1.080469 3.133793 4.463157 4.899209 5.536049 33 H 3.147857 1.079836 2.883740 4.047585 4.417628 34 H 5.199852 5.465477 4.172769 2.767811 2.221938 35 H 7.560459 6.962904 6.334098 5.356711 3.801080 36 H 5.993248 4.922228 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004432 5.732027 5.879288 38 H 11.216930 11.001119 8.601439 7.405141 7.374354 39 H 13.435903 13.013455 10.601824 9.482849 9.313178 40 H 12.418663 11.381291 9.209842 8.389562 7.931409 41 H 9.949249 8.987080 6.786395 5.912697 5.499326 42 H 4.146319 2.668712 1.085649 2.172398 2.890655 43 H 3.887883 3.187090 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734285 4.059663 3.632840 2.647740 22 C 3.128120 4.172694 4.686523 4.607339 3.886695 23 C 4.790079 5.656423 6.386686 6.666189 6.162326 24 C 4.884357 5.635020 6.061646 6.220478 5.790625 25 C 6.137211 6.716019 6.954528 7.133700 6.849800 26 C 7.198882 7.755528 8.104085 8.401478 8.147727 27 C 8.404922 8.860937 9.076035 9.369866 9.204998 28 C 8.695283 9.062491 9.054489 9.247600 9.157026 29 C 7.845647 8.196679 8.046556 8.117265 8.028812 30 C 6.539356 6.989575 6.936477 6.983296 6.796668 31 C 10.057125 10.353632 10.262069 10.457744 10.434399 32 H 5.712761 6.406075 7.117430 6.712075 5.849999 33 H 5.494565 6.094551 5.990088 4.894979 3.895436 34 H 1.081341 2.107192 3.397248 3.834324 3.427679 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386714 4.374292 3.697513 2.720654 37 H 5.621159 6.436061 7.254267 7.636080 7.173247 38 H 7.241266 7.862679 8.394016 8.766166 8.459469 39 H 9.260097 9.711658 9.997698 10.355016 10.196835 40 H 8.343242 8.613495 8.285536 8.266308 8.245360 41 H 5.996316 6.431451 6.234495 6.137892 5.939544 42 H 4.294285 5.224989 5.239455 4.222165 2.925570 43 H 4.685455 5.878163 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348449 7.350287 9.046746 9.484215 10.919358 33 H 5.014038 6.459850 8.786272 8.610975 9.787370 34 H 2.967344 3.102829 4.351222 4.743593 6.085917 35 H 4.877092 5.313043 6.774153 6.362210 7.073183 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306310 4.853523 2.729308 2.737259 2.159375 39 H 8.227113 6.870858 5.071103 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481435 6.206896 7.346003 43 H 3.050944 4.061719 6.028476 6.063869 7.327124 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072754 12.192595 12.176359 11.025966 9.778857 34 H 7.005849 8.283805 8.744240 8.033588 6.708504 35 H 8.162856 9.021105 8.927797 7.947450 6.962951 36 H 6.255244 7.311948 7.287599 6.188087 4.900799 37 H 2.916135 4.251984 5.292861 5.313952 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728032 9.736739 8.631455 7.368802 43 H 8.446360 9.647112 9.872870 8.940235 7.632282 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136854 5.622687 6.053727 0.000000 35 H 10.050401 8.158403 6.985625 4.186687 0.000000 36 H 8.601268 6.922397 4.898855 3.975930 5.120995 37 H 6.633198 9.729432 9.759403 5.055983 7.586237 38 H 4.580810 11.775665 11.291993 6.888589 8.508588 39 H 2.671459 14.060661 13.174300 9.059527 9.920900 40 H 2.672927 13.270476 11.201639 8.650020 8.128256 41 H 4.597318 10.792741 8.889352 6.311394 6.307612 42 H 11.037769 5.196472 2.577769 4.780637 6.213934 43 H 11.225333 4.789992 3.559146 4.774578 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619232 2.249337 0.000000 39 H 8.315925 4.701402 2.453659 0.000000 40 H 6.497807 6.335630 4.948827 4.293529 0.000000 41 H 4.081677 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486135 8.872160 10.704133 8.879272 43 H 3.184676 6.905698 8.509022 10.529492 9.356941 41 42 43 41 H 0.000000 42 H 6.531928 0.000000 43 H 6.980900 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183537 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2433234252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000033 0.000025 -0.000017 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2466 1694. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000605 0.000000125 -0.000000222 2 9 0.000000393 0.000001182 -0.000000151 3 9 0.000000915 -0.000000201 0.000000234 4 8 -0.000000443 -0.000000115 -0.000000080 5 1 -0.000000414 -0.000000144 -0.000000115 6 7 0.000000272 -0.000000498 0.000000080 7 7 -0.000000163 -0.000000241 0.000000035 8 7 0.000000050 -0.000000540 0.000000234 9 7 -0.000000092 -0.000000076 -0.000000163 10 7 -0.000000017 0.000000086 0.000000060 11 6 -0.000000059 -0.000000319 0.000000002 12 6 0.000000381 -0.000000598 0.000000286 13 6 0.000000053 -0.000000603 0.000000079 14 6 -0.000000029 -0.000000192 0.000000129 15 6 0.000000291 -0.000000071 0.000000055 16 6 0.000000005 0.000000531 -0.000000109 17 6 0.000000343 0.000001022 -0.000000091 18 6 0.000000776 0.000000579 0.000000098 19 6 0.000000569 0.000000473 0.000000128 20 6 0.000000726 0.000000063 0.000000223 21 6 0.000000088 -0.000000232 0.000000121 22 6 -0.000000272 -0.000000007 0.000000012 23 6 -0.000000708 0.000000072 -0.000000247 24 6 -0.000000365 0.000000109 -0.000000159 25 6 -0.000000317 0.000000084 -0.000000088 26 6 -0.000000684 0.000000155 -0.000000068 27 6 -0.000000503 0.000000447 -0.000000117 28 6 -0.000000172 0.000000109 0.000000059 29 6 0.000000046 -0.000000222 0.000000261 30 6 0.000000079 0.000000061 0.000000112 31 6 0.000000035 -0.000000127 -0.000000494 32 1 -0.000000221 -0.000000167 -0.000000034 33 1 0.000000637 -0.000000662 0.000000320 34 1 -0.000000167 0.000000520 -0.000000159 35 1 0.000001044 0.000000898 0.000000013 36 1 0.000000250 -0.000000390 0.000000135 37 1 -0.000000965 0.000000247 -0.000000295 38 1 -0.000000921 0.000000249 -0.000000338 39 1 -0.000000764 0.000000291 -0.000000342 40 1 0.000000468 -0.000000218 0.000000128 41 1 0.000000334 -0.000000175 0.000000112 42 1 0.000000325 -0.000000698 0.000000242 43 1 -0.000000200 -0.000000804 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001182 RMS 0.000000389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000089 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -1.00D-11 DEPred=-1.55D-11 R= 6.45D-01 Trust test= 6.45D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.95887338D-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: 0.16474 0.83526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 0.00000 2.74581 R13 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-0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 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=-5.257839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298330 7.287584 2 9 0 -1.138056 7.910586 3.752484 3 9 0 3.818692 9.714058 3.890298 4 8 0 3.131791 5.688420 4.876424 5 1 0 3.392932 5.428575 3.966929 6 7 0 5.361999 7.361402 0.982700 7 7 0 4.546646 5.968695 2.548569 8 7 0 5.013004 7.103283 3.124363 9 7 0 2.002968 7.549959 8.467924 10 7 0 -0.396950 9.351706 15.462531 11 6 0 4.776045 6.175416 1.265681 12 6 0 5.488612 7.918870 2.171542 13 6 0 4.923096 7.276430 4.564227 14 6 0 3.513666 7.003138 5.051567 15 6 0 2.371912 8.053205 4.904684 16 6 0 1.031611 7.535116 4.535062 17 6 0 0.075978 8.370239 4.094189 18 6 0 0.272282 9.802964 4.216036 19 6 0 1.549434 10.217249 4.189915 20 6 0 2.586975 9.407346 4.364592 21 6 0 3.010216 7.632040 6.282843 22 6 0 2.259046 6.940578 7.350212 23 6 0 1.041827 5.497512 8.870144 24 6 0 1.310592 6.747814 9.347474 25 6 0 0.937085 7.290387 10.666670 26 6 0 0.276711 6.508466 11.620253 27 6 0 -0.068643 7.033708 12.852558 28 6 0 0.244920 8.362050 13.155125 29 6 0 0.905563 9.152205 12.211241 30 6 0 1.246217 8.617253 10.980714 31 6 0 -0.110375 8.910293 14.432074 32 1 0 4.511028 5.444713 0.515179 33 1 0 5.902956 8.892661 2.386240 34 1 0 0.828072 6.477931 4.636208 35 1 0 -0.575452 10.420223 4.506592 36 1 0 3.610386 8.438043 6.691617 37 1 0 0.516752 4.688290 9.354602 38 1 0 0.028896 5.475503 11.404429 39 1 0 -0.579945 6.420427 13.585455 40 1 0 1.148378 10.182074 12.446463 41 1 0 1.757909 9.222408 10.243109 42 1 0 5.251698 8.282828 4.804682 43 1 0 5.584099 6.553603 5.049814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942960 4.201195 0.000000 5 H 3.741253 5.170708 4.307262 0.981273 0.000000 6 N 7.589863 7.086891 4.046098 4.788924 4.064317 7 N 5.581872 6.126678 4.044489 2.738481 1.906444 8 N 5.633503 6.235528 2.971394 2.934369 2.477740 9 N 2.563391 5.677276 5.379112 4.199814 5.166356 10 N 9.356828 11.821644 12.321507 11.744673 12.724113 11 C 6.830273 6.646172 4.508561 3.997275 3.125302 12 C 6.898487 6.812647 2.994236 4.224441 3.717104 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359901 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424992 2.484034 2.968257 16 C 3.604553 2.336849 3.596015 2.817369 3.214985 17 C 4.710567 1.342356 3.981876 4.140295 4.435287 18 C 5.629578 2.405208 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042307 4.700605 2.906752 3.875365 23 C 1.715912 6.063437 7.091482 4.511562 5.438195 24 C 2.544903 6.217059 6.698503 4.942608 5.918345 25 C 3.991265 7.245470 7.752230 6.396091 7.374556 26 C 4.710633 8.115990 9.087005 7.369069 8.333689 27 C 6.084305 9.204559 10.130042 8.698924 9.670230 28 C 6.771847 9.514520 10.021815 9.166199 10.145846 29 C 6.299675 8.790254 8.834031 8.411506 9.381957 30 C 4.983756 7.644047 7.621983 7.028215 7.998077 31 C 8.202167 10.775397 11.278859 10.592571 11.572156 32 H 7.343923 6.962242 5.486170 4.580628 3.628357 33 H 7.404245 7.239264 2.698340 4.914015 4.560558 34 H 3.022842 2.588267 4.469083 2.447070 2.850893 35 H 6.247373 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609315 3.085287 3.329325 4.065478 37 H 2.446410 6.671230 8.125255 5.281360 6.152028 38 H 4.437069 8.114412 9.422849 7.231054 8.163048 39 H 6.782660 9.960893 11.144151 9.495264 10.453879 40 H 7.123322 9.272147 8.975387 9.023987 9.976787 41 H 4.913297 7.227427 6.696772 6.570992 7.513782 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801265 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149267 0.000000 10 N 15.709625 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606275 13 C 3.609320 2.432028 1.453021 4.882706 12.303768 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824385 3.323742 3.617466 10.991854 16 C 5.603723 4.330738 4.245944 4.051069 11.169171 17 C 6.216200 5.305019 5.188446 4.849300 11.420426 18 C 6.505452 5.979319 5.563675 5.113693 11.275422 19 C 5.742625 5.452293 4.777918 5.061768 11.472117 20 C 4.829475 4.354603 3.568261 4.541838 11.492222 21 C 5.804795 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243485 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821387 10.040874 9.745072 3.741904 4.827104 27 C 13.057289 11.340517 10.975689 4.876792 3.506118 28 C 13.242119 11.693246 11.177445 5.071496 2.591436 29 C 12.212573 10.805528 10.180398 4.217097 3.508166 30 C 10.884720 9.434445 8.843248 2.833002 4.829710 31 C 14.602452 13.098035 12.545064 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522015 34 H 5.889409 4.294805 4.493372 4.148696 11.268032 35 H 7.551657 7.062991 6.644057 5.529812 11.009369 36 H 6.067869 4.913156 4.058845 2.554947 9.686199 37 H 10.035472 8.012588 8.053840 3.344276 7.738805 38 H 11.857953 9.953872 9.800535 4.101632 5.628009 39 H 13.965013 12.177802 11.881995 5.842637 3.485584 40 H 12.535097 11.281360 10.550632 4.846352 3.489157 41 H 10.109797 8.807363 8.109431 2.451208 5.648230 42 H 3.933032 3.307923 2.066827 4.950827 12.109478 43 H 4.152504 2.770316 2.082224 5.049822 12.329923 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688462 1.558145 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483726 17 C 5.908328 5.761676 4.991183 3.821418 2.455347 18 C 6.492118 5.910995 5.304214 4.363909 2.818570 19 C 5.941261 4.987334 4.491116 3.864086 2.422902 20 C 4.984039 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498929 8.396913 6.063804 4.791495 4.901589 24 C 8.812059 8.385776 6.017398 4.834619 4.750666 25 C 10.215644 9.658085 7.288916 6.184712 5.986745 26 C 11.294782 10.882615 8.483288 7.339633 7.202427 27 C 12.588224 12.072725 9.678471 8.584248 8.376418 28 C 12.910125 12.179154 9.842125 8.843019 8.525799 29 C 11.985291 11.104999 8.839453 7.917172 7.532845 30 C 10.620929 9.802407 7.515887 6.549922 6.205118 31 C 14.307710 13.514889 11.197310 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199852 5.465484 4.172769 2.767811 2.221938 35 H 7.560451 6.962909 6.334097 5.356711 3.801080 36 H 5.993248 4.922230 2.756509 2.181300 2.207952 37 H 9.261952 9.314096 7.004429 5.732025 5.879289 38 H 11.216930 11.001125 8.601448 7.405143 7.374345 39 H 13.435904 13.013460 10.601828 9.482850 9.313174 40 H 12.418662 11.381289 9.209827 8.389559 7.931428 41 H 9.949248 8.987077 6.786379 5.912694 5.499347 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734286 4.059665 3.632841 2.647741 22 C 3.128121 4.172697 4.686527 4.607342 3.886696 23 C 4.790081 5.656428 6.386692 6.666193 6.162328 24 C 4.884361 5.635028 6.061657 6.220486 5.790629 25 C 6.137218 6.716033 6.954544 7.133713 6.849807 26 C 7.198876 7.755523 8.104083 8.401477 8.147727 27 C 8.404922 8.860940 9.076041 9.369872 9.205001 28 C 8.695297 9.062514 9.054517 9.247622 9.157037 29 C 7.845673 8.196720 8.046604 8.117300 8.028833 30 C 6.539381 6.989614 6.936521 6.983330 6.796688 31 C 10.057142 10.353659 10.262101 10.457769 10.434413 32 H 5.712756 6.406066 7.117420 6.712065 5.849993 33 H 5.494576 6.094563 5.990100 4.894991 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720655 37 H 5.621162 6.436068 7.254275 7.636086 7.173250 38 H 7.241247 7.862654 8.393995 8.766152 8.459461 39 H 9.260090 9.711649 9.997693 10.355013 10.196833 40 H 8.343278 8.613551 8.285601 8.266358 8.245387 41 H 5.996354 6.431509 6.234560 6.137942 5.939573 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125241 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350286 9.046745 9.484214 10.919358 33 H 5.014043 6.459855 8.786275 8.610979 9.787374 34 H 2.967343 3.102829 4.351222 4.743595 6.085923 35 H 4.877094 5.313048 6.774162 6.362223 7.073203 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931402 3.482236 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481433 6.206895 7.346001 43 H 3.050944 4.061718 6.028473 6.063865 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655723 12.788383 11.412775 33 H 11.072760 12.192601 12.176362 11.025967 9.778858 34 H 7.005842 8.283803 8.744251 8.033609 6.708525 35 H 8.162855 9.021113 8.927833 7.947509 6.963005 36 H 6.255247 7.311949 7.287597 6.188081 4.900793 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728033 9.736734 8.631443 7.368792 43 H 8.446364 9.647113 9.872860 8.940216 7.632263 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136867 5.622684 6.053736 0.000000 35 H 10.050442 8.158392 6.985636 4.186687 0.000000 36 H 8.601265 6.922396 4.898860 3.975930 5.120998 37 H 6.633199 9.729430 9.759405 5.055984 7.586248 38 H 4.580809 11.775663 11.292001 6.888568 8.508564 39 H 2.671459 14.060660 13.174307 9.059517 9.920894 40 H 2.672927 13.270476 11.201638 8.650050 8.128336 41 H 4.597317 10.792742 8.889350 6.311426 6.307691 42 H 11.037763 5.196472 2.577770 4.780638 6.213935 43 H 11.225320 4.789994 3.559142 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249333 0.000000 39 H 8.315928 4.701400 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872169 10.704138 8.879256 43 H 3.184678 6.905693 8.509037 10.529499 9.356914 41 42 43 41 H 0.000000 42 H 6.531911 0.000000 43 H 6.980871 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183533 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430081037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000020 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2851 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3324 1220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000728 0.000000116 -0.000000124 2 9 0.000000179 0.000001142 -0.000000174 3 9 0.000000681 -0.000000258 0.000000317 4 8 -0.000000386 -0.000000094 -0.000000063 5 1 -0.000000436 -0.000000138 -0.000000107 6 7 0.000000277 -0.000000427 0.000000230 7 7 -0.000000202 -0.000000418 0.000000022 8 7 0.000000114 -0.000000500 -0.000000005 9 7 -0.000000107 -0.000000043 0.000000041 10 7 -0.000000048 0.000000097 0.000000047 11 6 -0.000000077 -0.000000270 0.000000100 12 6 0.000000394 -0.000000523 0.000000236 13 6 0.000000032 -0.000000589 0.000000192 14 6 -0.000000079 -0.000000252 -0.000000066 15 6 0.000000196 0.000000283 0.000000037 16 6 0.000000204 0.000000463 -0.000000031 17 6 0.000000495 0.000000735 -0.000000111 18 6 0.000000846 0.000000839 0.000000082 19 6 0.000001014 0.000000263 0.000000191 20 6 0.000000618 0.000000059 0.000000063 21 6 0.000000062 -0.000000133 0.000000031 22 6 -0.000000124 -0.000000099 -0.000000111 23 6 -0.000000686 0.000000171 -0.000000197 24 6 -0.000000416 -0.000000022 -0.000000103 25 6 -0.000000285 0.000000052 -0.000000105 26 6 -0.000000585 0.000000158 -0.000000223 27 6 -0.000000491 0.000000165 -0.000000148 28 6 -0.000000182 0.000000076 -0.000000004 29 6 0.000000103 -0.000000027 0.000000055 30 6 0.000000059 -0.000000087 0.000000007 31 6 -0.000000028 0.000000018 -0.000000134 32 1 -0.000000218 -0.000000168 -0.000000007 33 1 0.000000642 -0.000000713 0.000000320 34 1 -0.000000183 0.000000567 -0.000000165 35 1 0.000000873 0.000000992 0.000000066 36 1 0.000000237 -0.000000411 0.000000153 37 1 -0.000000967 0.000000282 -0.000000331 38 1 -0.000000852 0.000000254 -0.000000282 39 1 -0.000000708 0.000000251 -0.000000252 40 1 0.000000379 -0.000000129 0.000000122 41 1 0.000000236 -0.000000121 0.000000085 42 1 0.000000308 -0.000000735 0.000000217 43 1 -0.000000161 -0.000000825 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001142 RMS 0.000000377 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 0.000000034 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= -3.09D-11 DEPred=-5.26D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.78632895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80009 0.19991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.322095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674429 5.298328 7.287585 2 9 0 -1.138055 7.910593 3.752488 3 9 0 3.818696 9.714057 3.890301 4 8 0 3.131789 5.688419 4.876422 5 1 0 3.392930 5.428574 3.966927 6 7 0 5.361994 7.361404 0.982698 7 7 0 4.546646 5.968694 2.548567 8 7 0 5.013004 7.103281 3.124362 9 7 0 2.002970 7.549956 8.467925 10 7 0 -0.396959 9.351710 15.462526 11 6 0 4.776042 6.175416 1.265679 12 6 0 5.488609 7.918870 2.171540 13 6 0 4.923097 7.276427 4.564226 14 6 0 3.513666 7.003136 5.051567 15 6 0 2.371914 8.053205 4.904685 16 6 0 1.031612 7.535118 4.535064 17 6 0 0.075980 8.370243 4.094193 18 6 0 0.272286 9.802968 4.216041 19 6 0 1.549438 10.217251 4.189919 20 6 0 2.586979 9.407346 4.364594 21 6 0 3.010218 7.632038 6.282843 22 6 0 2.259049 6.940576 7.350212 23 6 0 1.041829 5.497510 8.870145 24 6 0 1.310594 6.747813 9.347475 25 6 0 0.937086 7.290386 10.666670 26 6 0 0.276718 6.508464 11.620256 27 6 0 -0.068638 7.033706 12.852560 28 6 0 0.244917 8.362052 13.155122 29 6 0 0.905554 9.152207 12.211236 30 6 0 1.246210 8.617254 10.980711 31 6 0 -0.110381 8.910296 14.432070 32 1 0 4.511024 5.444715 0.515176 33 1 0 5.902953 8.892661 2.386239 34 1 0 0.828071 6.477934 4.636209 35 1 0 -0.575448 10.420228 4.506598 36 1 0 3.610391 8.438039 6.691618 37 1 0 0.516753 4.688289 9.354602 38 1 0 0.028910 5.475498 11.404435 39 1 0 -0.579935 6.420424 13.585459 40 1 0 1.148362 10.182080 12.446454 41 1 0 1.757897 9.222411 10.243103 42 1 0 5.251700 8.282824 4.804682 43 1 0 5.584099 6.553599 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218324 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170709 4.307263 0.981273 0.000000 6 N 7.589863 7.086888 4.046097 4.788923 4.064316 7 N 5.581873 6.126681 4.044491 2.738482 1.906445 8 N 5.633504 6.235529 2.971394 2.934369 2.477741 9 N 2.563391 5.677274 5.379110 4.199815 5.166356 10 N 9.356827 11.821634 12.321503 11.744673 12.724113 11 C 6.830274 6.646172 4.508562 3.997275 3.125302 12 C 6.898487 6.812645 2.994235 4.224441 3.717103 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968258 16 C 3.604555 2.336849 3.596016 2.817369 3.214986 17 C 4.710569 1.342356 3.981876 4.140294 4.435288 18 C 5.629580 2.405208 3.562448 5.053947 5.379201 19 C 5.814376 3.568562 2.343610 4.846178 5.136109 20 C 5.124515 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042307 4.700605 2.906752 3.875366 23 C 1.715912 6.063437 7.091481 4.511563 5.438196 24 C 2.544903 6.217058 6.698502 4.942608 5.918346 25 C 3.991265 7.245466 7.752228 6.396092 7.374557 26 C 4.710633 8.115991 9.087004 7.369070 8.333690 27 C 6.084305 9.204557 10.130040 8.698925 9.670231 28 C 6.771846 9.514513 10.021812 9.166199 10.145847 29 C 6.299675 8.790242 8.834027 8.411507 9.381957 30 C 4.983756 7.644036 7.621979 7.028216 7.998078 31 C 8.202167 10.775388 11.278855 10.592571 11.572157 32 H 7.343924 6.962244 5.486171 4.580628 3.628357 33 H 7.404244 7.239260 2.698336 4.914014 4.560558 34 H 3.022844 2.588267 4.469084 2.447070 2.850894 35 H 6.247375 2.680201 4.492994 6.022490 6.399678 36 H 3.736431 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671230 8.125255 5.281361 6.152030 38 H 4.437069 8.114419 9.422849 7.231054 8.163049 39 H 6.782660 9.960894 11.144149 9.495265 10.453879 40 H 7.123322 9.272130 8.975382 9.023988 9.976788 41 H 4.913297 7.227412 6.696768 6.570992 7.513782 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149267 0.000000 10 N 15.709624 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483343 2.898642 2.443800 3.775277 11.366480 15 C 4.980076 3.824387 3.323742 3.617465 10.991850 16 C 5.603721 4.330741 4.245944 4.051068 11.169165 17 C 6.216197 5.305021 5.188446 4.849299 11.420418 18 C 6.505450 5.979321 5.563675 5.113692 11.275413 19 C 5.742623 5.452295 4.777919 5.061767 11.472110 20 C 4.829473 4.354604 3.568261 4.541837 11.492218 21 C 5.804794 4.367166 3.777134 2.407461 9.941464 22 C 7.095816 5.406797 5.046638 1.298538 8.870038 23 C 9.184212 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647262 8.982171 8.575228 2.457228 5.387853 26 C 11.821387 10.040875 9.745072 3.741904 4.827104 27 C 13.057288 11.340518 10.975689 4.876792 3.506118 28 C 13.242118 11.693248 11.177446 5.071496 2.591436 29 C 12.212571 10.805530 10.180399 4.217097 3.508166 30 C 10.884718 9.434447 8.843249 2.833003 4.829710 31 C 14.602451 13.098037 12.545064 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522014 34 H 5.889407 4.294807 4.493373 4.148694 11.268027 35 H 7.551655 7.062994 6.644057 5.529811 11.009357 36 H 6.067868 4.913157 4.058844 2.554948 9.686200 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857953 9.953873 9.800535 4.101632 5.628009 39 H 13.965012 12.177803 11.881995 5.842637 3.485584 40 H 12.535095 11.281362 10.550633 4.846352 3.489157 41 H 10.109795 8.807365 8.109433 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950827 12.109480 43 H 4.152505 2.770316 2.082224 5.049822 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610196 1.516141 0.000000 15 C 4.748505 4.147519 2.688463 1.558145 0.000000 16 C 5.153487 5.059479 3.900182 2.590438 1.483726 17 C 5.908328 5.761673 4.991183 3.821418 2.455346 18 C 6.492118 5.910992 5.304214 4.363909 2.818570 19 C 5.941261 4.987331 4.491116 3.864086 2.422901 20 C 4.984039 3.929949 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471401 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288917 6.184713 5.986743 26 C 11.294782 10.882614 8.483288 7.339633 7.202427 27 C 12.588224 12.072724 9.678471 8.584249 8.376418 28 C 12.910125 12.179153 9.842126 8.843019 8.525797 29 C 11.985291 11.104999 8.839455 7.917173 7.532841 30 C 10.620929 9.802406 7.515889 6.549922 6.205114 31 C 14.307710 13.514888 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047588 4.417634 34 H 5.199853 5.465482 4.172769 2.767811 2.221938 35 H 7.560452 6.962906 6.334098 5.356711 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004430 5.732026 5.879290 38 H 11.216931 11.001124 8.601446 7.405143 7.374347 39 H 13.435904 13.013459 10.601828 9.482850 9.313174 40 H 12.418662 11.381288 9.209830 8.389560 7.931423 41 H 9.949247 8.987077 6.786383 5.912694 5.499342 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059665 3.632842 2.647741 22 C 3.128121 4.172697 4.686528 4.607342 3.886696 23 C 4.790081 5.656428 6.386693 6.666194 6.162329 24 C 4.884360 5.635027 6.061655 6.220485 5.790628 25 C 6.137216 6.716030 6.954541 7.133710 6.849805 26 C 7.198877 7.755524 8.104084 8.401478 8.147727 27 C 8.404921 8.860939 9.076039 9.369870 9.205000 28 C 8.695292 9.062508 9.054510 9.247616 9.157034 29 C 7.845666 8.196710 8.046593 8.117292 8.028827 30 C 6.539375 6.989605 6.936512 6.983322 6.796683 31 C 10.057136 10.353652 10.262093 10.457762 10.434409 32 H 5.712757 6.406067 7.117421 6.712066 5.849993 33 H 5.494573 6.094558 5.990095 4.894986 3.895443 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720656 37 H 5.621162 6.436069 7.254276 7.636086 7.173250 38 H 7.241251 7.862660 8.394000 8.766155 8.459463 39 H 9.260091 9.711651 9.997693 10.355013 10.196833 40 H 8.343268 8.613538 8.285586 8.266346 8.245380 41 H 5.996345 6.431496 6.234546 6.137931 5.939566 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348448 7.350287 9.046746 9.484214 10.919358 33 H 5.014041 6.459853 8.786274 8.610978 9.787372 34 H 2.967343 3.102829 4.351222 4.743594 6.085920 35 H 4.877094 5.313049 6.774162 6.362222 7.073200 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206895 7.346001 43 H 3.050944 4.061718 6.028473 6.063866 7.327120 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072758 12.192599 12.176360 11.025966 9.778856 34 H 7.005843 8.283802 8.744247 8.033603 6.708519 35 H 8.162856 9.021112 8.927825 7.947495 6.962994 36 H 6.255247 7.311949 7.287597 6.188082 4.900794 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622694 9.728033 9.736735 8.631446 7.368794 43 H 8.446364 9.647114 9.872863 8.940221 7.632268 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136862 5.622686 6.053734 0.000000 35 H 10.050432 8.158393 6.985632 4.186687 0.000000 36 H 8.601266 6.922396 4.898858 3.975930 5.120998 37 H 6.633199 9.729432 9.759405 5.055985 7.586249 38 H 4.580809 11.775664 11.291999 6.888572 8.508570 39 H 2.671459 14.060661 13.174305 9.059518 9.920896 40 H 2.672927 13.270476 11.201636 8.650041 8.128318 41 H 4.597317 10.792741 8.889349 6.311417 6.307674 42 H 11.037764 5.196472 2.577769 4.780638 6.213935 43 H 11.225324 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497800 6.335631 4.948827 4.293529 0.000000 41 H 4.081669 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872168 10.704137 8.879259 43 H 3.184677 6.905693 8.509034 10.529498 9.356920 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980878 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430660938 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1039 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3286 1788. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000696 0.000000066 -0.000000160 2 9 0.000000157 0.000001133 -0.000000233 3 9 0.000000550 -0.000000314 0.000000319 4 8 -0.000000404 -0.000000171 -0.000000098 5 1 -0.000000434 -0.000000101 -0.000000066 6 7 0.000000353 -0.000000469 0.000000234 7 7 -0.000000274 -0.000000325 0.000000004 8 7 0.000000090 -0.000000442 0.000000160 9 7 -0.000000141 0.000000039 0.000000167 10 7 0.000000010 0.000000073 0.000000087 11 6 -0.000000035 -0.000000295 0.000000008 12 6 0.000000375 -0.000000598 0.000000184 13 6 0.000000058 -0.000000569 0.000000159 14 6 -0.000000090 -0.000000220 -0.000000035 15 6 0.000000248 0.000000347 -0.000000056 16 6 0.000000287 0.000000437 0.000000041 17 6 0.000000358 0.000000620 0.000000007 18 6 0.000000881 0.000000936 -0.000000051 19 6 0.000001232 0.000000139 0.000000172 20 6 0.000000646 0.000000191 0.000000140 21 6 0.000000054 -0.000000120 0.000000039 22 6 -0.000000203 -0.000000176 -0.000000155 23 6 -0.000000665 0.000000244 -0.000000242 24 6 -0.000000448 -0.000000077 -0.000000106 25 6 -0.000000325 0.000000046 -0.000000121 26 6 -0.000000615 0.000000198 -0.000000219 27 6 -0.000000531 0.000000245 -0.000000191 28 6 -0.000000176 0.000000075 0.000000034 29 6 0.000000146 -0.000000103 0.000000124 30 6 0.000000068 -0.000000075 0.000000034 31 6 -0.000000049 -0.000000004 -0.000000257 32 1 -0.000000219 -0.000000170 -0.000000022 33 1 0.000000629 -0.000000740 0.000000320 34 1 -0.000000198 0.000000536 -0.000000177 35 1 0.000000809 0.000001009 0.000000094 36 1 0.000000248 -0.000000389 0.000000172 37 1 -0.000000929 0.000000312 -0.000000345 38 1 -0.000000898 0.000000282 -0.000000305 39 1 -0.000000748 0.000000270 -0.000000281 40 1 0.000000447 -0.000000153 0.000000146 41 1 0.000000298 -0.000000141 0.000000111 42 1 0.000000311 -0.000000722 0.000000233 43 1 -0.000000176 -0.000000824 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000387 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 0.000000072 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= 0.00D+00 DEPred=-3.32D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.21592502D-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: 0.27642 0.72358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.166630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674420 5.298333 7.287582 2 9 0 -1.138057 7.910586 3.752477 3 9 0 3.818690 9.714056 3.890294 4 8 0 3.131788 5.688421 4.876425 5 1 0 3.392931 5.428575 3.966930 6 7 0 5.362008 7.361400 0.982704 7 7 0 4.546648 5.968696 2.548572 8 7 0 5.013006 7.103283 3.124366 9 7 0 2.002965 7.549960 8.467924 10 7 0 -0.396939 9.351701 15.462537 11 6 0 4.776051 6.175415 1.265684 12 6 0 5.488618 7.918869 2.171545 13 6 0 4.923094 7.276431 4.564229 14 6 0 3.513662 7.003139 5.051567 15 6 0 2.371909 8.053206 4.904681 16 6 0 1.031609 7.535116 4.535059 17 6 0 0.075976 8.370239 4.094183 18 6 0 0.272280 9.802964 4.216028 19 6 0 1.549432 10.217248 4.189907 20 6 0 2.586973 9.407346 4.364587 21 6 0 3.010211 7.632043 6.282842 22 6 0 2.259041 6.940580 7.350211 23 6 0 1.041821 5.497514 8.870143 24 6 0 1.310588 6.747816 9.347474 25 6 0 0.937084 7.290388 10.666671 26 6 0 0.276713 6.508465 11.620255 27 6 0 -0.068638 7.033706 12.852561 28 6 0 0.244925 8.362048 13.155128 29 6 0 0.905564 9.152204 12.211243 30 6 0 1.246216 8.617253 10.980715 31 6 0 -0.110367 8.910290 14.432079 32 1 0 4.511035 5.444712 0.515181 33 1 0 5.902964 8.892659 2.386245 34 1 0 0.828069 6.477931 4.636205 35 1 0 -0.575455 10.420224 4.506582 36 1 0 3.610381 8.438046 6.691616 37 1 0 0.516746 4.688293 9.354600 38 1 0 0.028899 5.475502 11.404431 39 1 0 -0.579937 6.420424 13.585459 40 1 0 1.148379 10.182074 12.446465 41 1 0 1.757905 9.222410 10.243109 42 1 0 5.251695 8.282829 4.804685 43 1 0 5.584096 6.553605 5.049819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942960 4.201194 0.000000 5 H 3.741253 5.170708 4.307261 0.981273 0.000000 6 N 7.589864 7.086896 4.046097 4.788925 4.064318 7 N 5.581872 6.126679 4.044486 2.738481 1.906445 8 N 5.633504 6.235530 2.971392 2.934369 2.477741 9 N 2.563391 5.677280 5.379114 4.199814 5.166356 10 N 9.356827 11.821657 12.321512 11.744672 12.724112 11 C 6.830274 6.646175 4.508559 3.997276 3.125303 12 C 6.898488 6.812653 2.994236 4.224443 3.717105 13 C 4.677970 6.148060 2.759694 2.414129 2.472396 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604552 2.336849 3.596015 2.817369 3.214985 17 C 4.710566 1.342356 3.981875 4.140294 4.435287 18 C 5.629578 2.405209 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343609 4.846177 5.136107 20 C 5.124514 4.060889 1.355047 3.793310 4.079009 21 C 2.870547 4.867079 3.273027 2.402177 3.219502 22 C 1.744328 5.042309 4.700606 2.906752 3.875365 23 C 1.715912 6.063439 7.091483 4.511562 5.438195 24 C 2.544903 6.217064 6.698505 4.942607 5.918345 25 C 3.991264 7.245477 7.752233 6.396091 7.374555 26 C 4.710633 8.116000 9.087008 7.369069 8.333689 27 C 6.084304 9.204570 10.130046 8.698923 9.670230 28 C 6.771846 9.514531 10.021820 9.166198 10.145846 29 C 6.299675 8.790263 8.834035 8.411506 9.381957 30 C 4.983756 7.644054 7.621987 7.028215 7.998077 31 C 8.202166 10.775410 11.278864 10.592570 11.572155 32 H 7.343924 6.962245 5.486167 4.580629 3.628358 33 H 7.404247 7.239270 2.698343 4.914016 4.560560 34 H 3.022840 2.588267 4.469083 2.447070 2.850893 35 H 6.247373 2.680201 4.492994 6.022491 6.399677 36 H 3.736431 5.609316 3.085288 3.329325 4.065478 37 H 2.446410 6.671231 8.125256 5.281359 6.152028 38 H 4.437068 8.114421 9.422851 7.231053 8.163047 39 H 6.782660 9.960905 11.144154 9.495263 10.453878 40 H 7.123322 9.272156 8.975392 9.023987 9.976787 41 H 4.913297 7.227433 6.696776 6.570992 7.513782 42 H 5.279099 6.486497 2.222166 3.351135 3.507649 43 H 4.676415 6.979387 3.801264 2.606228 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633962 6.149266 0.000000 10 N 15.709626 14.235669 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440184 12 C 1.319146 2.198325 1.341363 7.206265 14.606274 13 C 3.609320 2.432028 1.453021 4.882704 12.303764 14 C 4.483345 2.898641 2.443801 3.775277 11.366479 15 C 4.980080 3.824386 3.323743 3.617468 10.991857 16 C 5.603727 4.330739 4.245945 4.051072 11.169177 17 C 6.216204 5.305019 5.188447 4.849304 11.420438 18 C 6.505456 5.979318 5.563676 5.113699 11.275436 19 C 5.742627 5.452292 4.777918 5.061773 11.472128 20 C 4.829477 4.354601 3.568261 4.541841 11.492229 21 C 5.804796 4.367165 3.777134 2.407461 9.941464 22 C 7.095818 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243485 7.166781 2.301763 7.770744 24 C 9.314497 7.569952 7.249918 1.377109 6.862206 25 C 10.647263 8.982169 8.575226 2.457228 5.387853 26 C 11.821388 10.040873 9.745071 3.741904 4.827104 27 C 13.057289 11.340516 10.975687 4.876792 3.506118 28 C 13.242120 11.693245 11.177444 5.071496 2.591436 29 C 12.212574 10.805528 10.180397 4.217097 3.508166 30 C 10.884721 9.434445 8.843248 2.833003 4.829710 31 C 14.602453 13.098034 12.545062 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348446 14.522015 34 H 5.889413 4.294806 4.493374 4.148697 11.268037 35 H 7.551661 7.062991 6.644058 5.529818 11.009385 36 H 6.067870 4.913156 4.058844 2.554947 9.686199 37 H 10.035473 8.012588 8.053840 3.344276 7.738804 38 H 11.857954 9.953871 9.800534 4.101632 5.628009 39 H 13.965013 12.177800 11.881994 5.842637 3.485584 40 H 12.535098 11.281360 10.550631 4.846352 3.489157 41 H 10.109798 8.807363 8.109431 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109475 43 H 4.152503 2.770317 2.082224 5.049818 12.329916 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748505 4.147524 2.688463 1.558145 0.000000 16 C 5.153489 5.059485 3.900183 2.590438 1.483726 17 C 5.908330 5.761680 4.991183 3.821418 2.455347 18 C 6.492119 5.910999 5.304214 4.363909 2.818570 19 C 5.941260 4.987336 4.491115 3.864085 2.422901 20 C 4.984039 3.929954 3.168298 2.666628 1.473652 21 C 5.514692 4.809109 2.595999 1.471401 1.576113 22 C 6.628897 6.181083 3.869323 2.619494 2.689105 23 C 8.498930 8.396914 6.063804 4.791495 4.901590 24 C 8.812060 8.385776 6.017396 4.834619 4.750668 25 C 10.215645 9.658085 7.288914 6.184712 5.986747 26 C 11.294782 10.882615 8.483285 7.339632 7.202430 27 C 12.588224 12.072725 9.678468 8.584248 8.376422 28 C 12.910126 12.179154 9.842122 8.843018 8.525803 29 C 11.985291 11.105000 8.839450 7.917172 7.532848 30 C 10.620930 9.802407 7.515885 6.549922 6.205121 31 C 14.307710 13.514889 11.197307 10.235468 9.882691 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047590 4.417641 34 H 5.199855 5.465488 4.172770 2.767811 2.221938 35 H 7.560452 6.962912 6.334098 5.356711 3.801080 36 H 5.993248 4.922231 2.756508 2.181300 2.207952 37 H 9.261953 9.314097 7.004428 5.732026 5.879290 38 H 11.216930 11.001125 8.601445 7.405143 7.374348 39 H 13.435904 13.013459 10.601825 9.482849 9.313178 40 H 12.418663 11.381289 9.209824 8.389559 7.931431 41 H 9.949248 8.987078 6.786378 5.912694 5.499350 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412778 1.451236 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172699 4.686530 4.607343 3.886698 23 C 4.790082 5.656430 6.386696 6.666196 6.162330 24 C 4.884364 5.635032 6.061662 6.220490 5.790632 25 C 6.137223 6.716040 6.954553 7.133719 6.849811 26 C 7.198881 7.755531 8.104093 8.401485 8.147732 27 C 8.404927 8.860949 9.076052 9.369881 9.205006 28 C 8.695302 9.062524 9.054529 9.247631 9.157044 29 C 7.845678 8.196728 8.046614 8.117310 8.028839 30 C 6.539386 6.989621 6.936530 6.983337 6.796693 31 C 10.057148 10.353670 10.262114 10.457779 10.434419 32 H 5.712758 6.406068 7.117420 6.712064 5.849991 33 H 5.494581 6.094568 5.990105 4.894995 3.895450 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302622 2.190177 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720657 37 H 5.621163 6.436070 7.254278 7.636088 7.173251 38 H 7.241251 7.862662 8.394004 8.766158 8.459465 39 H 9.260096 9.711660 9.997705 10.355022 10.196838 40 H 8.343283 8.613560 8.285612 8.266367 8.245393 41 H 5.996358 6.431514 6.234567 6.137949 5.939577 42 H 4.294286 5.224990 5.239456 4.222165 2.925571 43 H 4.685454 5.878162 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028288 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705139 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919358 33 H 5.014044 6.459856 8.786276 8.610980 9.787374 34 H 2.967343 3.102829 4.351222 4.743597 6.085925 35 H 4.877095 5.313051 6.774166 6.362230 7.073213 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481432 6.206893 7.345998 43 H 3.050943 4.061716 6.028471 6.063862 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655724 12.788384 11.412776 33 H 11.072760 12.192601 12.176362 11.025968 9.778859 34 H 7.005846 8.283807 8.744255 8.033613 6.708528 35 H 8.162867 9.021127 8.927847 7.947522 6.963016 36 H 6.255246 7.311949 7.287596 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728030 9.736730 8.631441 7.368789 43 H 8.446359 9.647107 9.872854 8.940211 7.632259 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136872 5.622688 6.053741 0.000000 35 H 10.050458 8.158393 6.985642 4.186687 0.000000 36 H 8.601264 6.922396 4.898860 3.975930 5.120999 37 H 6.633198 9.729432 9.759407 5.055984 7.586252 38 H 4.580809 11.775664 11.292001 6.888572 8.508575 39 H 2.671459 14.060661 13.174307 9.059522 9.920909 40 H 2.672927 13.270478 11.201638 8.650053 8.128349 41 H 4.597317 10.792743 8.889351 6.311428 6.307699 42 H 11.037759 5.196472 2.577770 4.780638 6.213935 43 H 11.225314 4.789994 3.559140 4.774578 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249333 0.000000 39 H 8.315927 4.701400 2.453659 0.000000 40 H 6.497798 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872166 10.704134 8.879253 43 H 3.184676 6.905691 8.509031 10.529492 9.356909 41 42 43 41 H 0.000000 42 H 6.531909 0.000000 43 H 6.980868 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427736516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000003 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2412 1996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2778 1374. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000651 0.000000125 -0.000000227 2 9 0.000000344 0.000001184 -0.000000142 3 9 0.000000934 -0.000000183 0.000000206 4 8 -0.000000417 -0.000000085 -0.000000093 5 1 -0.000000424 -0.000000098 -0.000000085 6 7 0.000000265 -0.000000428 0.000000081 7 7 -0.000000148 -0.000000325 0.000000036 8 7 0.000000072 -0.000000560 0.000000139 9 7 -0.000000086 -0.000000133 -0.000000152 10 7 -0.000000025 0.000000057 -0.000000068 11 6 -0.000000073 -0.000000290 0.000000081 12 6 0.000000357 -0.000000602 0.000000268 13 6 0.000000039 -0.000000638 0.000000129 14 6 -0.000000002 -0.000000241 0.000000050 15 6 0.000000243 -0.000000110 0.000000096 16 6 0.000000022 0.000000521 -0.000000132 17 6 0.000000431 0.000000972 -0.000000089 18 6 0.000000677 0.000000573 0.000000126 19 6 0.000000561 0.000000654 0.000000105 20 6 0.000000788 -0.000000047 0.000000273 21 6 0.000000017 -0.000000267 0.000000097 22 6 -0.000000196 0.000000021 0.000000023 23 6 -0.000000714 0.000000102 -0.000000254 24 6 -0.000000322 0.000000157 -0.000000128 25 6 -0.000000292 0.000000080 -0.000000082 26 6 -0.000000582 0.000000136 -0.000000172 27 6 -0.000000513 0.000000154 -0.000000165 28 6 -0.000000151 0.000000059 -0.000000093 29 6 0.000000122 -0.000000037 0.000000017 30 6 0.000000049 -0.000000030 0.000000023 31 6 -0.000000086 0.000000100 0.000000076 32 1 -0.000000226 -0.000000165 -0.000000032 33 1 0.000000647 -0.000000672 0.000000322 34 1 -0.000000167 0.000000570 -0.000000155 35 1 0.000001053 0.000000888 0.000000015 36 1 0.000000247 -0.000000383 0.000000137 37 1 -0.000000983 0.000000241 -0.000000301 38 1 -0.000000858 0.000000240 -0.000000289 39 1 -0.000000726 0.000000253 -0.000000245 40 1 0.000000385 -0.000000138 0.000000133 41 1 0.000000253 -0.000000148 0.000000100 42 1 0.000000324 -0.000000693 0.000000242 43 1 -0.000000186 -0.000000812 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000046 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.32D-11 DEPred=-1.17D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.30977509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82354 0.17646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 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D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.348590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674432 5.298326 7.287586 2 9 0 -1.138055 7.910589 3.752489 3 9 0 3.818695 9.714057 3.890302 4 8 0 3.131790 5.688418 4.876423 5 1 0 3.392931 5.428574 3.966927 6 7 0 5.361993 7.361406 0.982698 7 7 0 4.546644 5.968696 2.548566 8 7 0 5.013003 7.103282 3.124361 9 7 0 2.002971 7.549956 8.467925 10 7 0 -0.396960 9.351711 15.462525 11 6 0 4.776040 6.175419 1.265678 12 6 0 5.488608 7.918871 2.171540 13 6 0 4.923097 7.276427 4.564225 14 6 0 3.513667 7.003136 5.051567 15 6 0 2.371914 8.053205 4.904686 16 6 0 1.031613 7.535117 4.535065 17 6 0 0.075980 8.370241 4.094193 18 6 0 0.272285 9.802966 4.216041 19 6 0 1.549437 10.217250 4.189919 20 6 0 2.586978 9.407346 4.364595 21 6 0 3.010219 7.632037 6.282844 22 6 0 2.259050 6.940575 7.350213 23 6 0 1.041831 5.497509 8.870146 24 6 0 1.310595 6.747812 9.347475 25 6 0 0.937086 7.290386 10.666671 26 6 0 0.276714 6.508465 11.620254 27 6 0 -0.068642 7.033708 12.852558 28 6 0 0.244916 8.362052 13.155122 29 6 0 0.905557 9.152207 12.211237 30 6 0 1.246214 8.617253 10.980712 31 6 0 -0.110382 8.910297 14.432070 32 1 0 4.511021 5.444718 0.515175 33 1 0 5.902954 8.892662 2.386240 34 1 0 0.828072 6.477932 4.636211 35 1 0 -0.575449 10.420225 4.506596 36 1 0 3.610391 8.438039 6.691618 37 1 0 0.516756 4.688287 9.354604 38 1 0 0.028902 5.475501 11.404432 39 1 0 -0.579943 6.420428 13.585456 40 1 0 1.148369 10.182078 12.446457 41 1 0 1.757905 9.222409 10.243106 42 1 0 5.251700 8.282824 4.804682 43 1 0 5.584100 6.553599 5.049811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589863 7.086887 4.046097 4.788923 4.064317 7 N 5.581873 6.126678 4.044490 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477740 9 N 2.563391 5.677274 5.379109 4.199815 5.166356 10 N 9.356828 11.821633 12.321501 11.744674 12.724114 11 C 6.830274 6.646169 4.508562 3.997275 3.125302 12 C 6.898487 6.812645 2.994235 4.224441 3.717104 13 C 4.677970 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968258 16 C 3.604556 2.336849 3.596016 2.817369 3.214985 17 C 4.710570 1.342356 3.981876 4.140294 4.435286 18 C 5.629581 2.405208 3.562448 5.053947 5.379200 19 C 5.814377 3.568562 2.343610 4.846178 5.136109 20 C 5.124515 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867079 3.273025 2.402177 3.219502 22 C 1.744328 5.042308 4.700604 2.906753 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438197 24 C 2.544903 6.217058 6.698501 4.942608 5.918346 25 C 3.991265 7.245466 7.752227 6.396092 7.374557 26 C 4.710633 8.115988 9.087002 7.369071 8.333691 27 C 6.084305 9.204554 10.130039 8.698925 9.670232 28 C 6.771847 9.514512 10.021811 9.166200 10.145847 29 C 6.299675 8.790244 8.834025 8.411507 9.381957 30 C 4.983756 7.644038 7.621978 7.028216 7.998078 31 C 8.202167 10.775388 11.278853 10.592572 11.572157 32 H 7.343924 6.962240 5.486170 4.580628 3.628357 33 H 7.404245 7.239261 2.698338 4.914014 4.560558 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247377 2.680201 4.492994 6.022490 6.399677 36 H 3.736430 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671231 8.125254 5.281361 6.152030 38 H 4.437069 8.114412 9.422847 7.231055 8.163050 39 H 6.782660 9.960889 11.144147 9.495265 10.453880 40 H 7.123322 9.272134 8.975381 9.023988 9.976788 41 H 4.913297 7.227417 6.696767 6.570992 7.513782 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149267 0.000000 10 N 15.709624 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882707 12.303770 14 C 4.483343 2.898641 2.443800 3.775277 11.366480 15 C 4.980076 3.824386 3.323742 3.617464 10.991849 16 C 5.603721 4.330739 4.245943 4.051067 11.169164 17 C 6.216196 5.305018 5.188445 4.849298 11.420418 18 C 6.505448 5.979318 5.563674 5.113692 11.275413 19 C 5.742621 5.452293 4.777918 5.061767 11.472109 20 C 4.829473 4.354603 3.568261 4.541836 11.492216 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647262 8.982171 8.575228 2.457228 5.387853 26 C 11.821387 10.040875 9.745073 3.741904 4.827104 27 C 13.057288 11.340518 10.975690 4.876792 3.506118 28 C 13.242118 11.693247 11.177446 5.071496 2.591436 29 C 12.212571 10.805529 10.180398 4.217097 3.508166 30 C 10.884718 9.434446 8.843249 2.833002 4.829710 31 C 14.602451 13.098037 12.545065 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348443 14.522014 34 H 5.889408 4.294806 4.493373 4.148693 11.268025 35 H 7.551653 7.062990 6.644056 5.529812 11.009358 36 H 6.067868 4.913156 4.058844 2.554948 9.686200 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857953 9.953873 9.800536 4.101632 5.628009 39 H 13.965012 12.177803 11.881996 5.842637 3.485584 40 H 12.535095 11.281361 10.550632 4.846352 3.489157 41 H 10.109795 8.807364 8.109432 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950827 12.109480 43 H 4.152505 2.770316 2.082225 5.049823 12.329928 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748503 4.147519 2.688463 1.558146 0.000000 16 C 5.153485 5.059479 3.900182 2.590438 1.483725 17 C 5.908326 5.761673 4.991183 3.821418 2.455346 18 C 6.492115 5.910992 5.304214 4.363910 2.818570 19 C 5.941259 4.987331 4.491116 3.864086 2.422902 20 C 4.984038 3.929950 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471400 1.576114 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017399 4.834619 4.750665 25 C 10.215644 9.658084 7.288917 6.184713 5.986743 26 C 11.294783 10.882614 8.483289 7.339633 7.202426 27 C 12.588224 12.072725 9.678472 8.584249 8.376416 28 C 12.910125 12.179154 9.842127 8.843019 8.525796 29 C 11.985290 11.104998 8.839455 7.917172 7.532841 30 C 10.620928 9.802406 7.515889 6.549922 6.205114 31 C 14.307710 13.514888 11.197312 10.235469 9.882684 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199852 5.465483 4.172769 2.767811 2.221938 35 H 7.560448 6.962905 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004430 5.732026 5.879290 38 H 11.216931 11.001125 8.601448 7.405144 7.374345 39 H 13.435904 13.013459 10.601830 9.482851 9.313173 40 H 12.418661 11.381287 9.209829 8.389559 7.931423 41 H 9.949246 8.987076 6.786381 5.912694 5.499343 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886696 23 C 4.790081 5.656429 6.386694 6.666195 6.162329 24 C 4.884360 5.635027 6.061656 6.220485 5.790628 25 C 6.137215 6.716030 6.954541 7.133710 6.849804 26 C 7.198874 7.755521 8.104081 8.401476 8.147725 27 C 8.404918 8.860936 9.076037 9.369868 9.204998 28 C 8.695291 9.062507 9.054510 9.247616 9.157033 29 C 7.845667 8.196711 8.046595 8.117293 8.028827 30 C 6.539376 6.989607 6.936514 6.983324 6.796683 31 C 10.057135 10.353651 10.262092 10.457762 10.434407 32 H 5.712755 6.406063 7.117417 6.712063 5.849991 33 H 5.494574 6.094560 5.990097 4.894987 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621163 6.436069 7.254277 7.636087 7.173250 38 H 7.241247 7.862655 8.393996 8.766152 8.459460 39 H 9.260087 9.711647 9.997690 10.355010 10.196830 40 H 8.343270 8.613541 8.285590 8.266348 8.245380 41 H 5.996347 6.431500 6.234551 6.137935 5.939567 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953613 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046746 9.484214 10.919358 33 H 5.014041 6.459854 8.786275 8.610978 9.787373 34 H 2.967343 3.102828 4.351222 4.743593 6.085919 35 H 4.877096 5.313050 6.774164 6.362223 7.073201 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151785 6.481433 6.206895 7.346002 43 H 3.050944 4.061718 6.028473 6.063867 7.327121 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655722 12.788382 11.412774 33 H 11.072759 12.192599 12.176361 11.025965 9.778856 34 H 7.005840 8.283799 8.744245 8.033602 6.708519 35 H 8.162853 9.021110 8.927825 7.947499 6.962998 36 H 6.255247 7.311950 7.287597 6.188082 4.900794 37 H 2.916134 4.251984 5.292862 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728034 9.736735 8.631445 7.368793 43 H 8.446367 9.647116 9.872864 8.940221 7.632267 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136861 5.622685 6.053735 0.000000 35 H 10.050432 8.158388 6.985633 4.186687 0.000000 36 H 8.601266 6.922395 4.898858 3.975930 5.121000 37 H 6.633199 9.729432 9.759405 5.055984 7.586251 38 H 4.580809 11.775664 11.292000 6.888567 8.508565 39 H 2.671459 14.060661 13.174306 9.059514 9.920892 40 H 2.672927 13.270475 11.201636 8.650042 8.128323 41 H 4.597317 10.792740 8.889348 6.311419 6.307681 42 H 11.037765 5.196472 2.577769 4.780638 6.213936 43 H 11.225325 4.789994 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249334 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497799 6.335631 4.948827 4.293529 0.000000 41 H 4.081667 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486132 8.872169 10.704138 8.879258 43 H 3.184678 6.905693 8.509038 10.529501 9.356919 41 42 43 41 H 0.000000 42 H 6.531913 0.000000 43 H 6.980876 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183535 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431017650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2621 628. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000657 0.000000155 -0.000000258 2 9 0.000000409 0.000001199 -0.000000150 3 9 0.000000892 -0.000000203 0.000000217 4 8 -0.000000420 -0.000000096 -0.000000075 5 1 -0.000000432 -0.000000143 -0.000000117 6 7 0.000000406 -0.000000484 0.000000111 7 7 -0.000000230 -0.000000186 0.000000031 8 7 0.000000037 -0.000000557 0.000000131 9 7 -0.000000036 -0.000000137 -0.000000118 10 7 0.000000044 0.000000034 -0.000000004 11 6 -0.000000068 -0.000000387 0.000000078 12 6 0.000000341 -0.000000561 0.000000323 13 6 0.000000044 -0.000000597 0.000000061 14 6 -0.000000018 -0.000000246 0.000000110 15 6 0.000000295 -0.000000034 0.000000169 16 6 -0.000000029 0.000000560 -0.000000145 17 6 0.000000348 0.000000896 -0.000000083 18 6 0.000000745 0.000000650 0.000000065 19 6 0.000000678 0.000000427 0.000000144 20 6 0.000000712 0.000000074 0.000000189 21 6 0.000000022 -0.000000227 0.000000080 22 6 -0.000000242 0.000000003 0.000000023 23 6 -0.000000737 0.000000105 -0.000000241 24 6 -0.000000357 0.000000123 -0.000000132 25 6 -0.000000328 0.000000074 -0.000000100 26 6 -0.000000623 0.000000157 -0.000000140 27 6 -0.000000486 0.000000230 -0.000000142 28 6 -0.000000129 0.000000061 -0.000000044 29 6 0.000000107 -0.000000102 0.000000082 30 6 0.000000034 0.000000009 0.000000045 31 6 -0.000000103 0.000000052 -0.000000107 32 1 -0.000000206 -0.000000187 -0.000000044 33 1 0.000000653 -0.000000683 0.000000318 34 1 -0.000000164 0.000000516 -0.000000151 35 1 0.000001013 0.000000918 0.000000016 36 1 0.000000247 -0.000000384 0.000000138 37 1 -0.000000975 0.000000259 -0.000000300 38 1 -0.000000871 0.000000243 -0.000000305 39 1 -0.000000711 0.000000260 -0.000000267 40 1 0.000000413 -0.000000158 0.000000136 41 1 0.000000256 -0.000000151 0.000000093 42 1 0.000000322 -0.000000690 0.000000245 43 1 -0.000000196 -0.000000795 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000380 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 0.000000063 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= 1.91D-11 DEPred=-3.35D-12 R=-5.70D+00 Trust test=-5.70D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.24081209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53668 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 -0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 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2.10002 A63 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 -0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01057 D4 3.13526 0.00000 0.00000 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2.45172 0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 0.00001 0.00001 0.09723 D44 2.66407 -0.00000 0.00000 -0.00000 -0.00000 2.66407 D45 -2.35270 0.00000 0.00000 0.00001 0.00001 -2.35269 D46 0.21415 0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87675 0.00000 0.00000 -0.00000 -0.00000 -2.87676 D48 0.27800 -0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 0.00000 0.00000 -0.00000 -0.00000 -0.28585 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00000 -0.00000 -0.00000 2.28570 D52 -0.84272 0.00000 0.00000 -0.00001 -0.00001 -0.84273 D53 0.08182 0.00000 0.00000 0.00001 0.00001 0.08182 D54 3.06644 -0.00000 0.00000 0.00000 0.00000 3.06644 D55 -2.46765 0.00000 0.00000 0.00001 0.00001 -2.46765 D56 0.51697 -0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 0.00001 0.00001 1.25108 D58 -2.04749 -0.00000 0.00000 0.00000 0.00000 -2.04748 D59 -0.19821 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55590 -0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 -0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 0.00000 0.00000 2.92829 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 0.00000 0.00000 0.00000 0.00000 -2.44037 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 -0.00000 0.00000 -0.00001 -0.00001 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12201 -0.00000 0.00000 -0.00003 -0.00003 -0.12204 D76 2.99481 -0.00000 0.00000 -0.00004 -0.00004 2.99477 D77 1.21134 -0.00000 0.00000 -0.00003 -0.00003 1.21131 D78 -1.95503 -0.00000 0.00000 -0.00003 -0.00003 -1.95506 D79 -2.71492 -0.00000 0.00000 -0.00003 -0.00003 -2.71495 D80 0.40189 -0.00000 0.00000 -0.00003 -0.00003 0.40186 D81 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13544 0.00000 0.00000 0.00001 0.00001 -3.13543 D83 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D84 0.00147 0.00000 0.00000 0.00000 0.00000 0.00148 D85 -3.10034 0.00000 0.00000 -0.00001 -0.00001 -3.10035 D86 0.04138 0.00000 0.00000 -0.00002 -0.00002 0.04137 D87 0.04318 -0.00000 0.00000 -0.00002 -0.00002 0.04316 D88 -3.09828 -0.00000 0.00000 -0.00002 -0.00002 -3.09831 D89 -3.13969 -0.00000 0.00000 -0.00001 -0.00001 -3.13969 D90 0.00473 -0.00000 0.00000 -0.00001 -0.00001 0.00472 D91 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13700 D93 3.14023 0.00000 0.00000 0.00001 0.00001 3.14024 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000047 0.000004 NO Predicted change in Energy=-2.265044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674373 5.298354 7.287567 2 9 0 -1.138063 7.910554 3.752416 3 9 0 3.818668 9.714062 3.890279 4 8 0 3.131786 5.688428 4.876432 5 1 0 3.392941 5.428578 3.966942 6 7 0 5.362057 7.361388 0.982728 7 7 0 4.546670 5.968698 2.548595 8 7 0 5.013016 7.103291 3.124387 9 7 0 2.002940 7.549972 8.467919 10 7 0 -0.396850 9.351669 15.462583 11 6 0 4.776097 6.175404 1.265709 12 6 0 5.488644 7.918868 2.171567 13 6 0 4.923083 7.276451 4.564247 14 6 0 3.513648 7.003151 5.051569 15 6 0 2.371888 8.053207 4.904663 16 6 0 1.031596 7.535105 4.535026 17 6 0 0.075962 8.370218 4.094136 18 6 0 0.272253 9.802946 4.215977 19 6 0 1.549402 10.217239 4.189869 20 6 0 2.586948 9.407346 4.364563 21 6 0 3.010178 7.632059 6.282834 22 6 0 2.259006 6.940597 7.350201 23 6 0 1.041782 5.497531 8.870131 24 6 0 1.310562 6.747828 9.347468 25 6 0 0.937075 7.290393 10.666674 26 6 0 0.276689 6.508475 11.620250 27 6 0 -0.068638 7.033707 12.852567 28 6 0 0.244964 8.362036 13.155151 29 6 0 0.905617 9.152187 12.211273 30 6 0 1.246244 8.617246 10.980735 31 6 0 -0.110301 8.910267 14.432114 32 1 0 4.511095 5.444694 0.515209 33 1 0 5.902986 8.892661 2.386264 34 1 0 0.828065 6.477919 4.636174 35 1 0 -0.575489 10.420200 4.506518 36 1 0 3.610337 8.438070 6.691609 37 1 0 0.516705 4.688310 9.354588 38 1 0 0.028844 5.475522 11.404413 39 1 0 -0.579949 6.420428 13.585460 40 1 0 1.148462 10.182047 12.446509 41 1 0 1.757945 9.222399 10.243134 42 1 0 5.251673 8.282854 4.804698 43 1 0 5.584085 6.553634 5.049852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218302 0.000000 3 F 5.969760 5.276441 0.000000 4 O 2.844254 4.942961 4.201194 0.000000 5 H 3.741254 5.170708 4.307261 0.981273 0.000000 6 N 7.589869 7.086911 4.046107 4.788928 4.064321 7 N 5.581873 6.126678 4.044485 2.738480 1.906444 8 N 5.633507 6.235532 2.971394 2.934370 2.477742 9 N 2.563391 5.677313 5.379121 4.199812 5.166354 10 N 9.356827 11.821769 12.321531 11.744666 12.724108 11 C 6.830276 6.646182 4.508563 3.997277 3.125304 12 C 6.898494 6.812665 2.994247 4.224446 3.717108 13 C 4.677976 6.148060 2.759694 2.414130 2.472397 14 C 3.359903 4.914223 2.964906 1.380213 1.915795 15 C 3.708635 3.696996 2.424992 2.484033 2.968257 16 C 3.604539 2.336848 3.596014 2.817369 3.214984 17 C 4.710549 1.342356 3.981874 4.140295 4.435287 18 C 5.629560 2.405208 3.562448 5.053947 5.379201 19 C 5.814360 3.568561 2.343610 4.846177 5.136108 20 C 5.124506 4.060888 1.355047 3.793310 4.079010 21 C 2.870547 4.867081 3.273028 2.402177 3.219502 22 C 1.744328 5.042316 4.700608 2.906751 3.875365 23 C 1.715912 6.063449 7.091484 4.511562 5.438195 24 C 2.544903 6.217098 6.698511 4.942605 5.918343 25 C 3.991265 7.245534 7.752243 6.396088 7.374554 26 C 4.710633 8.116044 9.087016 7.369066 8.333687 27 C 6.084305 9.204633 10.130057 8.698920 9.670227 28 C 6.771847 9.514622 10.021835 9.166194 10.145843 29 C 6.299675 8.790366 8.834054 8.411501 9.381953 30 C 4.983756 7.644143 7.622003 7.028211 7.998075 31 C 8.202167 10.775513 11.278881 10.592565 11.572152 32 H 7.343925 6.962253 5.486170 4.580630 3.628359 33 H 7.404254 7.239286 2.698359 4.914020 4.560563 34 H 3.022829 2.588267 4.469082 2.447070 2.850891 35 H 6.247353 2.680202 4.492994 6.022490 6.399677 36 H 3.736434 5.609316 3.085289 3.329325 4.065478 37 H 2.446410 6.671240 8.125257 5.281360 6.152029 38 H 4.437068 8.114438 9.422855 7.231052 8.163046 39 H 6.782660 9.960960 11.144164 9.495260 10.453875 40 H 7.123322 9.272277 8.975415 9.023981 9.976783 41 H 4.913297 7.227532 6.696795 6.570987 7.513779 42 H 5.279105 6.486495 2.222166 3.351135 3.507650 43 H 4.676424 6.979387 3.801264 2.606228 2.690643 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206541 6.633958 6.149262 0.000000 10 N 15.709628 14.235658 13.658438 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440183 12 C 1.319146 2.198324 1.341363 7.206266 14.606268 13 C 3.609320 2.432028 1.453021 4.882695 12.303737 14 C 4.483349 2.898639 2.443801 3.775275 11.366474 15 C 4.980090 3.824384 3.323745 3.617480 10.991887 16 C 5.603739 4.330737 4.245948 4.051096 11.169237 17 C 6.216220 5.305019 5.188451 4.849333 11.420525 18 C 6.505475 5.979319 5.563680 5.113724 11.275526 19 C 5.742646 5.452293 4.777923 5.061791 11.472192 20 C 4.829491 4.354601 3.568264 4.541853 11.492267 21 C 5.804802 4.367164 3.777135 2.407460 9.941463 22 C 7.095823 5.406794 5.046637 1.298538 8.870038 23 C 9.184218 7.243484 7.166780 2.301763 7.770744 24 C 9.314502 7.569949 7.249915 1.377109 6.862206 25 C 10.647268 8.982163 8.575220 2.457228 5.387853 26 C 11.821392 10.040868 9.745065 3.741905 4.827103 27 C 13.057293 11.340509 10.975679 4.876792 3.506117 28 C 13.242123 11.693237 11.177432 5.071496 2.591436 29 C 12.212577 10.805518 10.180383 4.217097 3.508166 30 C 10.884725 9.434437 8.843236 2.833002 4.829710 31 C 14.602456 13.098024 12.545048 6.472079 1.157070 32 H 2.148587 2.100120 3.132201 8.600502 16.210378 33 H 2.146465 3.227306 2.130426 7.348449 14.522009 34 H 5.889420 4.294801 4.493374 4.148723 11.268096 35 H 7.551681 7.062992 6.644062 5.529846 11.009497 36 H 6.067874 4.913155 4.058844 2.554940 9.686185 37 H 10.035478 8.012587 8.053840 3.344276 7.738805 38 H 11.857958 9.953868 9.800532 4.101633 5.628009 39 H 13.965017 12.177794 11.881987 5.842637 3.485583 40 H 12.535101 11.281349 10.550615 4.846352 3.489157 41 H 10.109802 8.807354 8.109418 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950815 12.109446 43 H 4.152500 2.770319 2.082224 5.049799 12.329864 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075743 3.610203 1.516141 0.000000 15 C 4.748510 4.147533 2.688462 1.558145 0.000000 16 C 5.153494 5.059495 3.900183 2.590439 1.483726 17 C 5.908339 5.761694 4.991184 3.821418 2.455347 18 C 6.492130 5.911015 5.304214 4.363909 2.818570 19 C 5.941271 4.987352 4.491116 3.864085 2.422901 20 C 4.984046 3.929967 3.168298 2.666627 1.473652 21 C 5.514695 4.809114 2.595998 1.471401 1.576114 22 C 6.628900 6.181087 3.869321 2.619494 2.689108 23 C 8.498932 8.396918 6.063802 4.791495 4.901591 24 C 8.812062 8.385778 6.017388 4.834617 4.750678 25 C 10.215646 9.658085 7.288900 6.184710 5.986764 26 C 11.294783 10.882615 8.483275 7.339631 7.202442 27 C 12.588225 12.072724 9.678453 8.584245 8.376438 28 C 12.910126 12.179151 9.842100 8.843014 8.525827 29 C 11.985292 11.104995 8.839425 7.917167 7.532878 30 C 10.620931 9.802404 7.515862 6.549918 6.205148 31 C 14.307710 13.514884 11.197281 10.235464 9.882719 32 H 1.080469 3.133794 4.463158 4.899210 5.536051 33 H 3.147857 1.079836 2.883740 4.047596 4.417654 34 H 5.199856 5.465494 4.172770 2.767812 2.221939 35 H 7.560463 6.962929 6.334097 5.356710 3.801080 36 H 5.993250 4.922235 2.756507 2.181300 2.207952 37 H 9.261956 9.314101 7.004427 5.732026 5.879291 38 H 11.216932 11.001128 8.601441 7.405142 7.374352 39 H 13.435904 13.013459 10.601812 9.482847 9.313192 40 H 12.418663 11.381283 9.209794 8.389554 7.931467 41 H 9.949250 8.987074 6.786351 5.912689 5.499382 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187083 1.093252 2.118673 3.547958 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753379 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641783 3.734287 4.059665 3.632840 2.647741 22 C 3.128128 4.172704 4.686533 4.607345 3.886699 23 C 4.790088 5.656436 6.386699 6.666197 6.162332 24 C 4.884386 5.635059 6.061685 6.220505 5.790642 25 C 6.137257 6.716085 6.954595 7.133749 6.849830 26 C 7.198907 7.755565 8.104124 8.401506 8.147745 27 C 8.404963 8.860998 9.076099 9.369913 9.205026 28 C 8.695353 9.062595 9.054601 9.247682 9.157074 29 C 7.845737 8.196812 8.046701 8.117372 8.028875 30 C 6.539439 6.989695 6.936605 6.983391 6.796725 31 C 10.057204 10.353751 10.262197 10.457838 10.434454 32 H 5.712763 6.406076 7.117431 6.712074 5.849998 33 H 5.494595 6.094586 5.990127 4.895017 3.895468 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302621 2.190177 1.088156 2.157921 3.323708 36 H 3.480819 4.386716 4.374294 3.697513 2.720655 37 H 5.621168 6.436074 7.254279 7.636088 7.173252 38 H 7.241261 7.862674 8.394013 8.766164 8.459469 39 H 9.260126 9.711701 9.997744 10.355049 10.196855 40 H 8.343351 8.613659 8.285717 8.266444 8.245438 41 H 5.996418 6.431598 6.234656 6.138014 5.939616 42 H 4.294286 5.224989 5.239455 4.222164 2.925570 43 H 4.685454 5.878162 6.282430 5.517267 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614213 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727540 3.028288 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125241 3.772144 2.483227 1.398127 31 C 8.819408 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350289 9.046748 9.484217 10.919362 33 H 5.014052 6.459862 8.786282 8.610983 9.787376 34 H 2.967347 3.102839 4.351233 4.743622 6.085961 35 H 4.877093 5.313053 6.774168 6.362256 7.073264 36 H 1.084869 2.121854 4.471040 3.898649 4.925914 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729306 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402081 41 H 4.447611 3.718433 4.033939 2.669432 2.141462 42 H 2.762738 4.151782 6.481431 6.206885 7.345984 43 H 3.050941 4.061711 6.028466 6.063845 7.327086 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255539 13.655728 12.788389 11.412781 33 H 11.072763 12.192600 12.176359 11.025963 9.778856 34 H 7.005874 8.283845 8.744306 8.033670 6.708580 35 H 8.162903 9.021184 8.927936 7.947627 6.963105 36 H 6.255241 7.311941 7.287585 6.188066 4.900779 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622681 9.728014 9.736707 8.631413 7.368765 43 H 8.446338 9.647077 9.872811 8.940161 7.632216 31 32 33 34 35 31 C 0.000000 32 H 15.068104 0.000000 33 H 13.463374 4.162533 0.000000 34 H 10.136927 5.622688 6.053751 0.000000 35 H 10.050560 8.158404 6.985663 4.186688 0.000000 36 H 8.601252 6.922398 4.898867 3.975933 5.120997 37 H 6.633199 9.729434 9.759412 5.055994 7.586252 38 H 4.580809 11.775665 11.292006 6.888586 8.508584 39 H 2.671459 14.060663 13.174307 9.059554 9.920956 40 H 2.672927 13.270483 11.201631 8.650118 8.128479 41 H 4.597317 10.792748 8.889347 6.311486 6.307805 42 H 11.037733 5.196472 2.577770 4.780638 6.213934 43 H 11.225265 4.789994 3.559136 4.774578 7.292866 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249332 0.000000 39 H 8.315921 4.701400 2.453659 0.000000 40 H 6.497780 6.335632 4.948827 4.293529 0.000000 41 H 4.081648 4.784156 4.286893 4.948529 2.479366 42 H 2.505695 7.486131 8.872163 10.704121 8.879219 43 H 3.184673 6.905687 8.509023 10.529466 9.356850 41 42 43 41 H 0.000000 42 H 6.531880 0.000000 43 H 6.980818 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183510 0.0636779 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2414479281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000027 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3286 1788. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000762 0.000000031 -0.000000128 2 9 0.000000000 0.000001075 -0.000000218 3 9 0.000000492 -0.000000238 0.000000354 4 8 -0.000000343 -0.000000091 -0.000000164 5 1 -0.000000463 0.000000026 0.000000057 6 7 0.000000211 -0.000000315 0.000000153 7 7 -0.000000134 -0.000000554 0.000000029 8 7 0.000000002 -0.000000582 -0.000000170 9 7 -0.000000202 0.000000018 0.000000159 10 7 -0.000000116 0.000000120 0.000000016 11 6 -0.000000036 -0.000000141 0.000000254 12 6 0.000000420 -0.000000608 0.000000207 13 6 0.000000067 -0.000000593 0.000000341 14 6 -0.000000058 -0.000000394 -0.000000158 15 6 0.000000221 0.000000275 0.000000054 16 6 0.000000340 0.000000434 0.000000010 17 6 0.000000500 0.000000700 -0.000000061 18 6 0.000000836 0.000000813 -0.000000001 19 6 0.000001286 0.000000401 0.000000169 20 6 0.000000653 0.000000047 0.000000078 21 6 0.000000064 -0.000000124 -0.000000161 22 6 -0.000000065 -0.000000159 -0.000000115 23 6 -0.000000660 0.000000253 -0.000000220 24 6 -0.000000394 -0.000000074 -0.000000067 25 6 -0.000000243 0.000000064 -0.000000086 26 6 -0.000000562 0.000000151 -0.000000316 27 6 -0.000000538 0.000000166 -0.000000134 28 6 -0.000000216 0.000000038 -0.000000030 29 6 0.000000122 0.000000047 0.000000067 30 6 0.000000086 -0.000000193 -0.000000019 31 6 0.000000017 0.000000037 -0.000000058 32 1 -0.000000237 -0.000000121 0.000000024 33 1 0.000000612 -0.000000734 0.000000322 34 1 -0.000000201 0.000000595 -0.000000152 35 1 0.000000809 0.000001037 0.000000123 36 1 0.000000226 -0.000000401 0.000000164 37 1 -0.000000935 0.000000316 -0.000000367 38 1 -0.000000847 0.000000274 -0.000000268 39 1 -0.000000713 0.000000250 -0.000000244 40 1 0.000000359 -0.000000118 0.000000119 41 1 0.000000237 -0.000000116 0.000000084 42 1 0.000000287 -0.000000769 0.000000210 43 1 -0.000000124 -0.000000845 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000084 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= 8.05D-11 DEPred=-2.27D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.11501860D-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: 0.22446 0.77554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53668 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 -0.00000 0.00000 -0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00008 D110 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 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 0.000022 0.000004 NO Predicted change in Energy=-1.910806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674381 5.298348 7.287569 2 9 0 -1.138059 7.910577 3.752433 3 9 0 3.818682 9.714059 3.890288 4 8 0 3.131781 5.688425 4.876428 5 1 0 3.392932 5.428577 3.966936 6 7 0 5.362043 7.361389 0.982722 7 7 0 4.546660 5.968695 2.548587 8 7 0 5.013013 7.103284 3.124381 9 7 0 2.002948 7.549967 8.467921 10 7 0 -0.396880 9.351679 15.462568 11 6 0 4.776081 6.175406 1.265701 12 6 0 5.488638 7.918864 2.171562 13 6 0 4.923086 7.276439 4.564242 14 6 0 3.513651 7.003146 5.051568 15 6 0 2.371896 8.053208 4.904669 16 6 0 1.031601 7.535115 4.535036 17 6 0 0.075970 8.370234 4.094149 18 6 0 0.272269 9.802960 4.215993 19 6 0 1.549420 10.217247 4.189883 20 6 0 2.586962 9.407347 4.364573 21 6 0 3.010188 7.632052 6.282837 22 6 0 2.259015 6.940591 7.350204 23 6 0 1.041789 5.497527 8.870133 24 6 0 1.310569 6.747824 9.347470 25 6 0 0.937078 7.290391 10.666673 26 6 0 0.276718 6.508464 11.620261 27 6 0 -0.068617 7.033698 12.852574 28 6 0 0.244951 8.362039 13.155144 29 6 0 0.905578 9.152199 12.211255 30 6 0 1.246214 8.617254 10.980720 31 6 0 -0.110323 8.910274 14.432103 32 1 0 4.511073 5.444700 0.515199 33 1 0 5.902983 8.892655 2.386261 34 1 0 0.828063 6.477929 4.636182 35 1 0 -0.575470 10.420218 4.506538 36 1 0 3.610353 8.438058 6.691613 37 1 0 0.516708 4.688307 9.354588 38 1 0 0.028902 5.475501 11.404436 39 1 0 -0.579907 6.420413 13.585476 40 1 0 1.148397 10.182067 12.446478 41 1 0 1.757895 9.222414 10.243110 42 1 0 5.251682 8.282839 4.804696 43 1 0 5.584085 6.553617 5.049842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218308 0.000000 3 F 5.969761 5.276442 0.000000 4 O 2.844254 4.942960 4.201194 0.000000 5 H 3.741254 5.170707 4.307261 0.981273 0.000000 6 N 7.589868 7.086905 4.046105 4.788927 4.064320 7 N 5.581873 6.126678 4.044486 2.738481 1.906444 8 N 5.633506 6.235531 2.971394 2.934370 2.477742 9 N 2.563391 5.677305 5.379118 4.199812 5.166355 10 N 9.356827 11.821733 12.321523 11.744668 12.724109 11 C 6.830276 6.646179 4.508563 3.997277 3.125304 12 C 6.898492 6.812660 2.994244 4.224444 3.717107 13 C 4.677974 6.148060 2.759694 2.414129 2.472396 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708638 3.696996 2.424992 2.484033 2.968257 16 C 3.604543 2.336849 3.596015 2.817369 3.214984 17 C 4.710555 1.342356 3.981875 4.140295 4.435287 18 C 5.629567 2.405208 3.562448 5.053947 5.379200 19 C 5.814365 3.568561 2.343610 4.846178 5.136108 20 C 5.124508 4.060889 1.355047 3.793310 4.079009 21 C 2.870547 4.867080 3.273027 2.402177 3.219502 22 C 1.744328 5.042315 4.700607 2.906752 3.875365 23 C 1.715912 6.063448 7.091484 4.511562 5.438196 24 C 2.544903 6.217090 6.698508 4.942606 5.918344 25 C 3.991264 7.245519 7.752239 6.396089 7.374554 26 C 4.710633 8.116048 9.087015 7.369066 8.333687 27 C 6.084304 9.204629 10.130054 8.698920 9.670228 28 C 6.771846 9.514594 10.021829 9.166195 10.145844 29 C 6.299675 8.790321 8.834044 8.411503 9.381955 30 C 4.983756 7.644101 7.621994 7.028213 7.998076 31 C 8.202166 10.775481 11.278874 10.592567 11.572153 32 H 7.343925 6.962250 5.486170 4.580630 3.628359 33 H 7.404251 7.239280 2.698354 4.914018 4.560562 34 H 3.022833 2.588267 4.469082 2.447070 2.850892 35 H 6.247360 2.680201 4.492994 6.022490 6.399677 36 H 3.736433 5.609316 3.085287 3.329325 4.065478 37 H 2.446410 6.671238 8.125256 5.281360 6.152029 38 H 4.437068 8.114465 9.422856 7.231050 8.163045 39 H 6.782660 9.960967 11.144163 9.495260 10.453875 40 H 7.123322 9.272215 8.975402 9.023985 9.976786 41 H 4.913297 7.227472 6.696783 6.570991 7.513781 42 H 5.279103 6.486496 2.222166 3.351135 3.507650 43 H 4.676421 6.979386 3.801264 2.606228 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248639 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206540 6.633959 6.149263 0.000000 10 N 15.709627 14.235662 13.658443 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839111 15.440184 12 C 1.319146 2.198324 1.341363 7.206265 14.606270 13 C 3.609320 2.432028 1.453021 4.882697 12.303746 14 C 4.483348 2.898640 2.443801 3.775275 11.366476 15 C 4.980087 3.824385 3.323745 3.617476 10.991877 16 C 5.603735 4.330738 4.245947 4.051089 11.169218 17 C 6.216214 5.305019 5.188449 4.849326 11.420497 18 C 6.505468 5.979319 5.563678 5.113718 11.275498 19 C 5.742639 5.452293 4.777921 5.061786 11.472171 20 C 4.829486 4.354602 3.568263 4.541850 11.492254 21 C 5.804800 4.367165 3.777134 2.407460 9.941463 22 C 7.095821 5.406795 5.046637 1.298538 8.870038 23 C 9.184217 7.243485 7.166780 2.301763 7.770744 24 C 9.314500 7.569950 7.249915 1.377109 6.862206 25 C 10.647266 8.982165 8.575221 2.457228 5.387853 26 C 11.821390 10.040868 9.745064 3.741904 4.827103 27 C 13.057291 11.340510 10.975679 4.876792 3.506117 28 C 13.242122 11.693240 11.177436 5.071496 2.591436 29 C 12.212577 10.805523 10.180390 4.217098 3.508166 30 C 10.884724 9.434441 8.843242 2.833003 4.829710 31 C 14.602455 13.098028 12.545053 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600502 16.210377 33 H 2.146465 3.227306 2.130426 7.348447 14.522010 34 H 5.889418 4.294804 4.493374 4.148715 11.268077 35 H 7.551673 7.062991 6.644061 5.529840 11.009462 36 H 6.067872 4.913155 4.058844 2.554942 9.686190 37 H 10.035476 8.012588 8.053841 3.344276 7.738804 38 H 11.857955 9.953866 9.800528 4.101632 5.628009 39 H 13.965014 12.177794 11.881985 5.842637 3.485584 40 H 12.535101 11.281355 10.550624 4.846352 3.489157 41 H 10.109802 8.807360 8.109427 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950817 12.109455 43 H 4.152501 2.770318 2.082224 5.049804 12.329881 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075742 3.610201 1.516141 0.000000 15 C 4.748509 4.147530 2.688463 1.558145 0.000000 16 C 5.153493 5.059491 3.900183 2.590438 1.483726 17 C 5.908336 5.761689 4.991184 3.821418 2.455347 18 C 6.492126 5.911009 5.304214 4.363909 2.818570 19 C 5.941267 4.987346 4.491116 3.864085 2.422901 20 C 4.984044 3.929962 3.168298 2.666627 1.473652 21 C 5.514694 4.809112 2.595998 1.471401 1.576114 22 C 6.628899 6.181085 3.869322 2.619494 2.689107 23 C 8.498932 8.396916 6.063802 4.791495 4.901591 24 C 8.812061 8.385777 6.017390 4.834618 4.750676 25 C 10.215646 9.658084 7.288904 6.184710 5.986759 26 C 11.294783 10.882613 8.483273 7.339630 7.202443 27 C 12.588224 12.072722 9.678454 8.584245 8.376437 28 C 12.910126 12.179151 9.842107 8.843016 8.525820 29 C 11.985292 11.104998 8.839437 7.917170 7.532865 30 C 10.620931 9.802407 7.515874 6.549920 6.205135 31 C 14.307711 13.514885 11.197289 10.235465 9.882710 32 H 1.080469 3.133793 4.463158 4.899209 5.536050 33 H 3.147857 1.079836 2.883740 4.047594 4.417649 34 H 5.199856 5.465492 4.172770 2.767811 2.221938 35 H 7.560459 6.962922 6.334098 5.356711 3.801080 36 H 5.993249 4.922233 2.756507 2.181300 2.207952 37 H 9.261955 9.314100 7.004428 5.732026 5.879291 38 H 11.216930 11.001123 8.601434 7.405140 7.374358 39 H 13.435903 13.013456 10.601810 9.482846 9.313193 40 H 12.418664 11.381287 9.209810 8.389557 7.931448 41 H 9.949250 8.987079 6.786368 5.912693 5.499363 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187084 1.093252 2.118673 3.547958 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734287 4.059665 3.632841 2.647741 22 C 3.128127 4.172704 4.686533 4.607345 3.886699 23 C 4.790087 5.656436 6.386699 6.666198 6.162332 24 C 4.884380 5.635053 6.061680 6.220502 5.790639 25 C 6.137247 6.716073 6.954584 7.133741 6.849824 26 C 7.198909 7.755569 8.104129 8.401510 8.147746 27 C 8.404960 8.860995 9.076097 9.369912 9.205024 28 C 8.695337 9.062574 9.054579 9.247667 9.157064 29 C 7.845711 8.196775 8.046662 8.117343 8.028858 30 C 6.539413 6.989660 6.936569 6.983364 6.796709 31 C 10.057186 10.353725 10.262171 10.457820 10.434442 32 H 5.712762 6.406073 7.117427 6.712071 5.849997 33 H 5.494590 6.094579 5.990118 4.895009 3.895462 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480818 4.386717 4.374295 3.697514 2.720655 37 H 5.621166 6.436074 7.254280 7.636088 7.173252 38 H 7.241276 7.862695 8.394035 8.766180 8.459477 39 H 9.260129 9.711707 9.997751 10.355055 10.196857 40 H 8.343316 8.613608 8.285663 8.266404 8.245414 41 H 5.996382 6.431548 6.234602 6.137974 5.939592 42 H 4.294286 5.224989 5.239455 4.222165 2.925570 43 H 4.685454 5.878162 6.282430 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626440 5.705139 4.230784 32 H 6.348450 7.350289 9.046748 9.484217 10.919361 33 H 5.014049 6.459859 8.786279 8.610981 9.787374 34 H 2.967346 3.102836 4.351231 4.743615 6.085951 35 H 4.877094 5.313054 6.774170 6.362251 7.073252 36 H 1.084869 2.121854 4.471040 3.898651 4.925916 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227113 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402081 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151782 6.481431 6.206886 7.345988 43 H 3.050942 4.061712 6.028467 6.063849 7.327094 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932467 13.255539 13.655727 12.788388 11.412779 33 H 11.072759 12.192598 12.176359 11.025966 9.778858 34 H 7.005874 8.283840 8.744289 8.033645 6.708556 35 H 8.162910 9.021183 8.927910 7.947581 6.963063 36 H 6.255240 7.311942 7.287588 6.188073 4.900786 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622679 9.728015 9.736714 8.631426 7.368777 43 H 8.446336 9.647080 9.872824 8.940184 7.632237 31 32 33 34 35 31 C 0.000000 32 H 15.068103 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136909 5.622689 6.053747 0.000000 35 H 10.050529 8.158400 6.985655 4.186687 0.000000 36 H 8.601256 6.922397 4.898864 3.975932 5.120998 37 H 6.633198 9.729434 9.759410 5.055991 7.586253 38 H 4.580809 11.775665 11.291999 6.888598 8.508613 39 H 2.671459 14.060663 13.174303 9.059556 9.920967 40 H 2.672927 13.270481 11.201636 8.650086 8.128413 41 H 4.597317 10.792746 8.889352 6.311452 6.307740 42 H 11.037741 5.196472 2.577770 4.780638 6.213935 43 H 11.225281 4.789994 3.559137 4.774578 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619232 2.249334 0.000000 39 H 8.315920 4.701401 2.453659 0.000000 40 H 6.497790 6.335631 4.948827 4.293529 0.000000 41 H 4.081660 4.784155 4.286893 4.948529 2.479366 42 H 2.505695 7.486131 8.872155 10.704119 8.879237 43 H 3.184674 6.905689 8.509010 10.529463 9.356881 41 42 43 41 H 0.000000 42 H 6.531899 0.000000 43 H 6.980849 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183516 0.0636780 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2418359132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000011 0.000012 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3218 1147. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1170 220. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000705 0.000000074 -0.000000205 2 9 0.000000160 0.000001122 -0.000000196 3 9 0.000000793 -0.000000185 0.000000250 4 8 -0.000000380 -0.000000070 -0.000000093 5 1 -0.000000430 -0.000000062 -0.000000055 6 7 0.000000290 -0.000000407 0.000000184 7 7 -0.000000208 -0.000000489 0.000000015 8 7 0.000000024 -0.000000537 0.000000003 9 7 -0.000000154 -0.000000092 0.000000032 10 7 -0.000000004 0.000000039 -0.000000079 11 6 -0.000000025 -0.000000201 0.000000136 12 6 0.000000398 -0.000000559 0.000000157 13 6 0.000000022 -0.000000607 0.000000264 14 6 -0.000000029 -0.000000309 -0.000000060 15 6 0.000000176 0.000000035 0.000000143 16 6 0.000000171 0.000000490 -0.000000070 17 6 0.000000549 0.000000825 -0.000000055 18 6 0.000000767 0.000000720 0.000000057 19 6 0.000000868 0.000000474 0.000000115 20 6 0.000000660 0.000000005 0.000000219 21 6 0.000000015 -0.000000178 -0.000000082 22 6 -0.000000140 -0.000000063 -0.000000018 23 6 -0.000000693 0.000000200 -0.000000202 24 6 -0.000000369 0.000000081 -0.000000094 25 6 -0.000000290 0.000000065 -0.000000099 26 6 -0.000000599 0.000000181 -0.000000340 27 6 -0.000000624 -0.000000017 -0.000000243 28 6 -0.000000134 0.000000011 -0.000000159 29 6 0.000000295 0.000000069 -0.000000076 30 6 0.000000113 -0.000000186 -0.000000026 31 6 -0.000000170 0.000000239 0.000000362 32 1 -0.000000214 -0.000000150 0.000000010 33 1 0.000000622 -0.000000713 0.000000324 34 1 -0.000000177 0.000000608 -0.000000159 35 1 0.000000940 0.000000962 0.000000061 36 1 0.000000246 -0.000000383 0.000000155 37 1 -0.000000953 0.000000278 -0.000000334 38 1 -0.000000931 0.000000295 -0.000000299 39 1 -0.000000804 0.000000267 -0.000000224 40 1 0.000000452 -0.000000118 0.000000192 41 1 0.000000301 -0.000000155 0.000000137 42 1 0.000000310 -0.000000720 0.000000224 43 1 -0.000000139 -0.000000838 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001122 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000090 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= -2.32D-11 DEPred=-1.91D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.09035137D-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: 0.18091 0.81909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 -0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 0.00000 0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 0.00000 1.87153 A3 1.79625 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0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.503217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674425 5.298330 7.287585 2 9 0 -1.138057 7.910575 3.752475 3 9 0 3.818687 9.714059 3.890300 4 8 0 3.131791 5.688420 4.876424 5 1 0 3.392935 5.428575 3.966929 6 7 0 5.362002 7.361407 0.982703 7 7 0 4.546651 5.968697 2.548571 8 7 0 5.013005 7.103286 3.124366 9 7 0 2.002968 7.549958 8.467925 10 7 0 -0.396943 9.351706 15.462534 11 6 0 4.776051 6.175419 1.265683 12 6 0 5.488611 7.918875 2.171545 13 6 0 4.923094 7.276433 4.564229 14 6 0 3.513664 7.003139 5.051567 15 6 0 2.371908 8.053204 4.904683 16 6 0 1.031609 7.535112 4.535060 17 6 0 0.075975 8.370231 4.094182 18 6 0 0.272276 9.802957 4.216025 19 6 0 1.549427 10.217245 4.189906 20 6 0 2.586969 9.407345 4.364589 21 6 0 3.010212 7.632041 6.282842 22 6 0 2.259045 6.940578 7.350212 23 6 0 1.041827 5.497511 8.870146 24 6 0 1.310592 6.747814 9.347475 25 6 0 0.937087 7.290387 10.666672 26 6 0 0.276697 6.508472 11.620249 27 6 0 -0.068654 7.033713 12.852554 28 6 0 0.244925 8.362050 13.155127 29 6 0 0.905582 9.152199 12.211249 30 6 0 1.246235 8.617247 10.980722 31 6 0 -0.110368 8.910294 14.432077 32 1 0 4.511037 5.444716 0.515180 33 1 0 5.902953 8.892667 2.386244 34 1 0 0.828071 6.477927 4.636209 35 1 0 -0.575461 10.420215 4.506576 36 1 0 3.610381 8.438045 6.691616 37 1 0 0.516753 4.688289 9.354604 38 1 0 0.028868 5.475513 11.404419 39 1 0 -0.579968 6.420437 13.585447 40 1 0 1.148409 10.182065 12.446475 41 1 0 1.757937 9.222399 10.243121 42 1 0 5.251694 8.282831 4.804684 43 1 0 5.584098 6.553608 5.049818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844254 4.942958 4.201195 0.000000 5 H 3.741255 5.170706 4.307263 0.981273 0.000000 6 N 7.589865 7.086888 4.046099 4.788924 4.064317 7 N 5.581875 6.126678 4.044491 2.738482 1.906446 8 N 5.633505 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677283 5.379109 4.199815 5.166356 10 N 9.356828 11.821658 12.321503 11.744673 12.724113 11 C 6.830276 6.646170 4.508563 3.997275 3.125303 12 C 6.898488 6.812645 2.994236 4.224441 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968258 16 C 3.604553 2.336849 3.596016 2.817368 3.214985 17 C 4.710567 1.342356 3.981876 4.140293 4.435285 18 C 5.629580 2.405208 3.562448 5.053946 5.379199 19 C 5.814376 3.568563 2.343609 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870548 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042311 4.700603 2.906753 3.875366 23 C 1.715912 6.063441 7.091480 4.511564 5.438197 24 C 2.544903 6.217067 6.698501 4.942609 5.918346 25 C 3.991265 7.245479 7.752227 6.396092 7.374557 26 C 4.710633 8.115989 9.087001 7.369072 8.333691 27 C 6.084305 9.204561 10.130038 8.698926 9.670232 28 C 6.771847 9.514533 10.021812 9.166199 10.145847 29 C 6.299675 8.790276 8.834028 8.411506 9.381957 30 C 4.983756 7.644069 7.621981 7.028215 7.998077 31 C 8.202167 10.775411 11.278855 10.592571 11.572157 32 H 7.343927 6.962241 5.486171 4.580629 3.628358 33 H 7.404245 7.239261 2.698339 4.914014 4.560558 34 H 3.022840 2.588267 4.469085 2.447070 2.850894 35 H 6.247376 2.680201 4.492994 6.022491 6.399676 36 H 3.736431 5.609317 3.085283 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281361 6.152031 38 H 4.437069 8.114400 9.422844 7.231057 8.163051 39 H 6.782660 9.960889 11.144146 9.495266 10.453881 40 H 7.123322 9.272175 8.975385 9.023986 9.976786 41 H 4.913297 7.227458 6.696772 6.570990 7.513780 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709623 14.235671 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606271 13 C 3.609320 2.432028 1.453021 4.882704 12.303764 14 C 4.483343 2.898642 2.443800 3.775277 11.366479 15 C 4.980078 3.824388 3.323743 3.617467 10.991854 16 C 5.603723 4.330741 4.245944 4.051072 11.169175 17 C 6.216197 5.305019 5.188445 4.849307 11.420437 18 C 6.505448 5.979318 5.563673 5.113702 11.275435 19 C 5.742621 5.452293 4.777917 5.061774 11.472125 20 C 4.829474 4.354604 3.568261 4.541840 11.492224 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095817 5.406797 5.046637 1.298538 8.870038 23 C 9.184213 7.243488 7.166782 2.301763 7.770744 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647262 8.982171 8.575226 2.457228 5.387853 26 C 11.821388 10.040877 9.745073 3.741905 4.827104 27 C 13.057288 11.340519 10.975689 4.876792 3.506118 28 C 13.242117 11.693247 11.177444 5.071496 2.591436 29 C 12.212570 10.805527 10.180394 4.217097 3.508166 30 C 10.884717 9.434444 8.843245 2.833002 4.829710 31 C 14.602450 13.098036 12.545062 6.472079 1.157070 32 H 2.148586 2.100120 3.132200 8.600500 16.210374 33 H 2.146465 3.227306 2.130426 7.348442 14.522010 34 H 5.889411 4.294809 4.493374 4.148696 11.268034 35 H 7.551652 7.062991 6.644056 5.529824 11.009387 36 H 6.067867 4.913156 4.058843 2.554946 9.686198 37 H 10.035473 8.012591 8.053841 3.344276 7.738805 38 H 11.857955 9.953876 9.800539 4.101633 5.628009 39 H 13.965013 12.177805 11.881997 5.842637 3.485584 40 H 12.535093 11.281358 10.550626 4.846351 3.489158 41 H 10.109793 8.807361 8.109426 2.451207 5.648230 42 H 3.933031 3.307922 2.066826 4.950824 12.109474 43 H 4.152504 2.770316 2.082225 5.049818 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748506 4.147521 2.688463 1.558146 0.000000 16 C 5.153488 5.059480 3.900182 2.590438 1.483725 17 C 5.908327 5.761674 4.991183 3.821418 2.455346 18 C 6.492115 5.910991 5.304214 4.363910 2.818571 19 C 5.941258 4.987330 4.491116 3.864087 2.422902 20 C 4.984039 3.929950 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595998 1.471400 1.576113 22 C 6.628898 6.181081 3.869323 2.619494 2.689105 23 C 8.498932 8.396913 6.063804 4.791496 4.901589 24 C 8.812061 8.385774 6.017396 4.834619 4.750667 25 C 10.215645 9.658083 7.288914 6.184712 5.986745 26 C 11.294784 10.882614 8.483289 7.339634 7.202425 27 C 12.588226 12.072724 9.678471 8.584249 8.376417 28 C 12.910125 12.179151 9.842122 8.843018 8.525800 29 C 11.985290 11.104995 8.839447 7.917171 7.532849 30 C 10.620928 9.802402 7.515881 6.549920 6.205122 31 C 14.307710 13.514886 11.197307 10.235468 9.882689 32 H 1.080469 3.133793 4.463157 4.899208 5.536047 33 H 3.147857 1.079836 2.883739 4.047588 4.417636 34 H 5.199856 5.465485 4.172770 2.767811 2.221938 35 H 7.560448 6.962905 6.334098 5.356712 3.801081 36 H 5.993247 4.922228 2.756507 2.181300 2.207951 37 H 9.261955 9.314097 7.004429 5.732026 5.879290 38 H 11.216933 11.001127 8.601452 7.405145 7.374341 39 H 13.435906 13.013460 10.601830 9.482851 9.313172 40 H 12.418660 11.381282 9.209818 8.389557 7.931433 41 H 9.949246 8.987071 6.786370 5.912691 5.499354 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128122 4.172701 4.686533 4.607346 3.886697 23 C 4.790082 5.656432 6.386698 6.666197 6.162329 24 C 4.884364 5.635035 6.061665 6.220491 5.790630 25 C 6.137222 6.716041 6.954554 7.133719 6.849808 26 C 7.198874 7.755522 8.104084 8.401478 8.147725 27 C 8.404921 8.860942 9.076044 9.369873 9.204999 28 C 8.695301 9.062524 9.054529 9.247630 9.157039 29 C 7.845683 8.196738 8.046625 8.117315 8.028838 30 C 6.539392 6.989633 6.936543 6.983344 6.796693 31 C 10.057146 10.353670 10.262114 10.457777 10.434415 32 H 5.712758 6.406065 7.117417 6.712063 5.849992 33 H 5.494575 6.094560 5.990096 4.894987 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374298 3.697518 2.720656 37 H 5.621164 6.436072 7.254281 7.636090 7.173251 38 H 7.241239 7.862645 8.393988 8.766146 8.459456 39 H 9.260086 9.711647 9.997691 10.355011 10.196830 40 H 8.343291 8.613575 8.285628 8.266377 8.245395 41 H 5.996370 6.431535 6.234591 6.137964 5.939582 42 H 4.294286 5.224990 5.239457 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046748 9.484216 10.919359 33 H 5.014041 6.459853 8.786274 8.610976 9.787370 34 H 2.967342 3.102829 4.351222 4.743596 6.085924 35 H 4.877098 5.313056 6.774169 6.362235 7.073217 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206892 7.345998 43 H 3.050944 4.061716 6.028472 6.063863 7.327115 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932466 13.255538 13.655724 12.788384 11.412776 33 H 11.072759 12.192598 12.176357 11.025960 9.778851 34 H 7.005838 8.283800 8.744253 8.033616 6.708532 35 H 8.162858 9.021119 8.927850 7.947537 6.963034 36 H 6.255248 7.311950 7.287595 6.188078 4.900789 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622695 9.728032 9.736729 8.631436 7.368784 43 H 8.446366 9.647114 9.872855 8.940206 7.632253 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463374 4.162532 0.000000 34 H 10.136869 5.622689 6.053737 0.000000 35 H 10.050460 8.158388 6.985632 4.186687 0.000000 36 H 8.601264 6.922395 4.898856 3.975929 5.121003 37 H 6.633200 9.729434 9.759405 5.055984 7.586256 38 H 4.580809 11.775666 11.292002 6.888559 8.508557 39 H 2.671459 14.060663 13.174306 9.059511 9.920894 40 H 2.672927 13.270476 11.201629 8.650059 8.128373 41 H 4.597317 10.792742 8.889341 6.311438 6.307730 42 H 11.037758 5.196472 2.577769 4.780638 6.213937 43 H 11.225315 4.789993 3.559142 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619241 2.249333 0.000000 39 H 8.315929 4.701400 2.453659 0.000000 40 H 6.497793 6.335632 4.948827 4.293529 0.000000 41 H 4.081660 4.784156 4.286893 4.948529 2.479366 42 H 2.505695 7.486131 8.872173 10.704139 8.879246 43 H 3.184676 6.905692 8.509044 10.529502 9.356900 41 42 43 41 H 0.000000 42 H 6.531900 0.000000 43 H 6.980856 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183530 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427568495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000045 -0.000026 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1766 1308. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1980. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000623 0.000000117 -0.000000252 2 9 0.000000366 0.000001215 -0.000000159 3 9 0.000000882 -0.000000250 0.000000218 4 8 -0.000000440 -0.000000162 -0.000000074 5 1 -0.000000430 -0.000000168 -0.000000137 6 7 0.000000300 -0.000000495 0.000000231 7 7 -0.000000255 -0.000000291 -0.000000021 8 7 0.000000163 -0.000000419 0.000000347 9 7 -0.000000068 -0.000000098 -0.000000013 10 7 0.000000039 0.000000033 -0.000000068 11 6 -0.000000083 -0.000000379 -0.000000111 12 6 0.000000386 -0.000000550 0.000000160 13 6 0.000000058 -0.000000577 0.000000070 14 6 -0.000000083 -0.000000122 0.000000110 15 6 0.000000261 0.000000012 0.000000003 16 6 0.000000111 0.000000517 -0.000000074 17 6 0.000000328 0.000000719 -0.000000052 18 6 0.000000785 0.000000805 0.000000069 19 6 0.000000833 0.000000327 0.000000162 20 6 0.000000622 0.000000106 0.000000232 21 6 0.000000008 -0.000000205 0.000000124 22 6 -0.000000274 -0.000000043 -0.000000033 23 6 -0.000000719 0.000000172 -0.000000246 24 6 -0.000000385 0.000000088 -0.000000124 25 6 -0.000000350 0.000000033 -0.000000089 26 6 -0.000000544 0.000000203 -0.000000158 27 6 -0.000000493 0.000000123 -0.000000226 28 6 -0.000000117 0.000000063 -0.000000100 29 6 0.000000131 -0.000000071 -0.000000011 30 6 -0.000000007 -0.000000010 0.000000038 31 6 -0.000000156 0.000000104 0.000000063 32 1 -0.000000217 -0.000000196 -0.000000045 33 1 0.000000632 -0.000000702 0.000000333 34 1 -0.000000173 0.000000560 -0.000000184 35 1 0.000000960 0.000000923 0.000000042 36 1 0.000000279 -0.000000380 0.000000168 37 1 -0.000000961 0.000000269 -0.000000305 38 1 -0.000000849 0.000000253 -0.000000279 39 1 -0.000000726 0.000000262 -0.000000238 40 1 0.000000402 -0.000000139 0.000000152 41 1 0.000000265 -0.000000148 0.000000115 42 1 0.000000339 -0.000000679 0.000000253 43 1 -0.000000199 -0.000000820 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001215 RMS 0.000000378 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 0.000000032 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= -4.96D-11 DEPred=-2.50D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.33188944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85887 0.14113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000011 0.000004 NO Predicted change in Energy=-1.820521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674408 5.298338 7.287579 2 9 0 -1.138058 7.910570 3.752458 3 9 0 3.818682 9.714059 3.890293 4 8 0 3.131790 5.688422 4.876427 5 1 0 3.392935 5.428576 3.966933 6 7 0 5.362020 7.361401 0.982710 7 7 0 4.546654 5.968699 2.548577 8 7 0 5.013008 7.103287 3.124372 9 7 0 2.002960 7.549962 8.467923 10 7 0 -0.396916 9.351695 15.462549 11 6 0 4.776063 6.175415 1.265690 12 6 0 5.488623 7.918872 2.171551 13 6 0 4.923091 7.276438 4.564234 14 6 0 3.513659 7.003142 5.051568 15 6 0 2.371903 8.053205 4.904677 16 6 0 1.031606 7.535110 4.535050 17 6 0 0.075972 8.370228 4.094169 18 6 0 0.272270 9.802955 4.216012 19 6 0 1.549420 10.217243 4.189896 20 6 0 2.586964 9.407345 4.364582 21 6 0 3.010202 7.632046 6.282840 22 6 0 2.259033 6.940584 7.350209 23 6 0 1.041812 5.497518 8.870141 24 6 0 1.310583 6.747819 9.347473 25 6 0 0.937083 7.290389 10.666673 26 6 0 0.276698 6.508472 11.620251 27 6 0 -0.068646 7.033710 12.852559 28 6 0 0.244936 8.362046 13.155134 29 6 0 0.905589 9.152197 12.211255 30 6 0 1.246234 8.617248 10.980724 31 6 0 -0.110349 8.910286 14.432088 32 1 0 4.511051 5.444711 0.515188 33 1 0 5.902967 8.892663 2.386250 34 1 0 0.828070 6.477925 4.636198 35 1 0 -0.575468 10.420211 4.506561 36 1 0 3.610369 8.438052 6.691614 37 1 0 0.516736 4.688297 9.354598 38 1 0 0.028868 5.475513 11.404420 39 1 0 -0.579957 6.420432 13.585453 40 1 0 1.148418 10.182062 12.446483 41 1 0 1.757933 9.222401 10.243122 42 1 0 5.251688 8.282837 4.804689 43 1 0 5.584094 6.553614 5.049827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218314 0.000000 3 F 5.969762 5.276443 0.000000 4 O 2.844254 4.942959 4.201194 0.000000 5 H 3.741255 5.170705 4.307261 0.981273 0.000000 6 N 7.589867 7.086897 4.046101 4.788926 4.064319 7 N 5.581874 6.126675 4.044487 2.738482 1.906445 8 N 5.633506 6.235528 2.971393 2.934369 2.477741 9 N 2.563391 5.677292 5.379114 4.199814 5.166355 10 N 9.356828 11.821690 12.321512 11.744671 12.724112 11 C 6.830276 6.646173 4.508561 3.997276 3.125304 12 C 6.898491 6.812653 2.994240 4.224443 3.717106 13 C 4.677973 6.148059 2.759694 2.414129 2.472396 14 C 3.359903 4.914223 2.964906 1.380213 1.915794 15 C 3.708640 3.696996 2.424991 2.484034 2.968257 16 C 3.604547 2.336849 3.596015 2.817368 3.214983 17 C 4.710560 1.342356 3.981875 4.140294 4.435285 18 C 5.629572 2.405208 3.562448 5.053946 5.379199 19 C 5.814370 3.568562 2.343610 4.846178 5.136107 20 C 5.124511 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042312 4.700605 2.906752 3.875366 23 C 1.715912 6.063442 7.091482 4.511563 5.438197 24 C 2.544903 6.217075 6.698504 4.942608 5.918345 25 C 3.991265 7.245494 7.752233 6.396091 7.374556 26 C 4.710633 8.116007 9.087006 7.369070 8.333690 27 C 6.084305 9.204583 10.130045 8.698924 9.670230 28 C 6.771847 9.514558 10.021820 9.166198 10.145846 29 C 6.299675 8.790299 8.834037 8.411504 9.381955 30 C 4.983756 7.644087 7.621988 7.028214 7.998076 31 C 8.202167 10.775440 11.278864 10.592569 11.572155 32 H 7.343926 6.962242 5.486169 4.580629 3.628359 33 H 7.404249 7.239273 2.698348 4.914017 4.560561 34 H 3.022836 2.588267 4.469083 2.447069 2.850892 35 H 6.247367 2.680201 4.492994 6.022490 6.399675 36 H 3.736432 5.609317 3.085286 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281361 6.152030 38 H 4.437069 8.114415 9.422848 7.231055 8.163049 39 H 6.782660 9.960912 11.144152 9.495264 10.453879 40 H 7.123322 9.272201 8.975395 9.023985 9.976785 41 H 4.913297 7.227474 6.696779 6.570990 7.513780 42 H 5.279102 6.486496 2.222166 3.351135 3.507649 43 H 4.676419 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206538 6.633961 6.149265 0.000000 10 N 15.709625 14.235667 13.658449 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606271 13 C 3.609320 2.432028 1.453021 4.882702 12.303757 14 C 4.483346 2.898640 2.443801 3.775276 11.366478 15 C 4.980082 3.824385 3.323743 3.617471 10.991864 16 C 5.603729 4.330737 4.245945 4.051079 11.169194 17 C 6.216205 5.305016 5.188446 4.849314 11.420463 18 C 6.505458 5.979316 5.563675 5.113708 11.275461 19 C 5.742629 5.452291 4.777918 5.061779 11.472144 20 C 4.829480 4.354601 3.568262 4.541844 11.492237 21 C 5.804797 4.367165 3.777134 2.407460 9.941463 22 C 7.095819 5.406796 5.046638 1.298538 8.870038 23 C 9.184216 7.243486 7.166781 2.301763 7.770744 24 C 9.314499 7.569952 7.249918 1.377109 6.862206 25 C 10.647264 8.982168 8.575225 2.457228 5.387853 26 C 11.821390 10.040874 9.745070 3.741904 4.827104 27 C 13.057290 11.340516 10.975686 4.876792 3.506118 28 C 13.242120 11.693243 11.177441 5.071496 2.591436 29 C 12.212573 10.805524 10.180391 4.217097 3.508166 30 C 10.884720 9.434442 8.843243 2.833002 4.829710 31 C 14.602453 13.098032 12.545058 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210375 33 H 2.146465 3.227306 2.130426 7.348446 14.522011 34 H 5.889414 4.294804 4.493373 4.148705 11.268053 35 H 7.551663 7.062988 6.644057 5.529829 11.009417 36 H 6.067870 4.913155 4.058844 2.554944 9.686194 37 H 10.035475 8.012589 8.053841 3.344276 7.738805 38 H 11.857956 9.953873 9.800536 4.101633 5.628009 39 H 13.965015 12.177801 11.881994 5.842637 3.485584 40 H 12.535096 11.281355 10.550624 4.846351 3.489158 41 H 10.109797 8.807359 8.109424 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950821 12.109466 43 H 4.152503 2.770318 2.082224 5.049813 12.329903 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610199 1.516141 0.000000 15 C 4.748506 4.147526 2.688463 1.558145 0.000000 16 C 5.153488 5.059486 3.900182 2.590438 1.483726 17 C 5.908329 5.761682 4.991183 3.821418 2.455346 18 C 6.492118 5.911001 5.304214 4.363909 2.818570 19 C 5.941261 4.987339 4.491116 3.864086 2.422902 20 C 4.984040 3.929957 3.168299 2.666628 1.473652 21 C 5.514692 4.809110 2.595999 1.471401 1.576113 22 C 6.628898 6.181084 3.869323 2.619494 2.689106 23 C 8.498932 8.396915 6.063804 4.791496 4.901589 24 C 8.812061 8.385776 6.017394 4.834619 4.750670 25 C 10.215645 9.658084 7.288910 6.184711 5.986751 26 C 11.294784 10.882615 8.483284 7.339633 7.202431 27 C 12.588225 12.072725 9.678465 8.584248 8.376424 28 C 12.910126 12.179152 9.842116 8.843017 8.525808 29 C 11.985290 11.104996 8.839441 7.917170 7.532857 30 C 10.620929 9.802404 7.515876 6.549920 6.205129 31 C 14.307710 13.514886 11.197300 10.235467 9.882698 32 H 1.080469 3.133793 4.463158 4.899209 5.536047 33 H 3.147857 1.079836 2.883740 4.047592 4.417644 34 H 5.199854 5.465489 4.172769 2.767811 2.221938 35 H 7.560451 6.962914 6.334098 5.356711 3.801080 36 H 5.993248 4.922231 2.756508 2.181300 2.207951 37 H 9.261955 9.314099 7.004429 5.732026 5.879289 38 H 11.216933 11.001127 8.601448 7.405144 7.374345 39 H 13.435905 13.013460 10.601824 9.482850 9.313178 40 H 12.418661 11.381284 9.209813 8.389556 7.931442 41 H 9.949247 8.987074 6.786366 5.912691 5.499361 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128124 4.172701 4.686532 4.607345 3.886698 23 C 4.790083 5.656432 6.386696 6.666196 6.162329 24 C 4.884370 5.635041 6.061670 6.220495 5.790634 25 C 6.137232 6.716053 6.954565 7.133727 6.849815 26 C 7.198885 7.755536 8.104097 8.401487 8.147732 27 C 8.404934 8.860959 9.076061 9.369885 9.205008 28 C 8.695316 9.062544 9.054549 9.247644 9.157050 29 C 7.845698 8.196757 8.046644 8.117329 8.028848 30 C 6.539404 6.989648 6.936558 6.983355 6.796702 31 C 10.057163 10.353693 10.262137 10.457795 10.434426 32 H 5.712758 6.406066 7.117419 6.712064 5.849992 33 H 5.494584 6.094571 5.990109 4.895000 3.895455 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386717 4.374296 3.697516 2.720656 37 H 5.621164 6.436071 7.254278 7.636088 7.173250 38 H 7.241248 7.862657 8.393998 8.766153 8.459461 39 H 9.260099 9.711665 9.997708 10.355024 10.196838 40 H 8.343307 8.613596 8.285650 8.266393 8.245406 41 H 5.996381 6.431549 6.234604 6.137975 5.939591 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350288 9.046748 9.484216 10.919360 33 H 5.014046 6.459857 8.786278 8.610980 9.787374 34 H 2.967344 3.102832 4.351225 4.743604 6.085935 35 H 4.877096 5.313053 6.774166 6.362239 7.073229 36 H 1.084869 2.121854 4.471040 3.898653 4.925919 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853525 2.729306 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447611 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151783 6.481432 6.206890 7.345994 43 H 3.050943 4.061715 6.028471 6.063858 7.327107 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932467 13.255538 13.655725 12.788385 11.412777 33 H 11.072761 12.192600 12.176359 11.025963 9.778855 34 H 7.005851 8.283815 8.744269 8.033631 6.708546 35 H 8.162872 9.021138 8.927873 7.947559 6.963050 36 H 6.255246 7.311947 7.287592 6.188075 4.900787 37 H 2.916134 4.251984 5.292862 5.313953 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728027 9.736723 8.631430 7.368780 43 H 8.446357 9.647103 9.872843 8.940195 7.632245 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136887 5.622687 6.053743 0.000000 35 H 10.050487 8.158391 6.985646 4.186687 0.000000 36 H 8.601260 6.922396 4.898861 3.975931 5.121000 37 H 6.633199 9.729434 9.759408 5.055986 7.586252 38 H 4.580809 11.775666 11.292004 6.888570 8.508567 39 H 2.671459 14.060663 13.174307 9.059527 9.920914 40 H 2.672927 13.270478 11.201632 8.650076 8.128398 41 H 4.597318 10.792743 8.889346 6.311450 6.307745 42 H 11.037751 5.196472 2.577769 4.780638 6.213936 43 H 11.225302 4.789994 3.559139 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619239 2.249333 0.000000 39 H 8.315926 4.701400 2.453659 0.000000 40 H 6.497790 6.335632 4.948827 4.293529 0.000000 41 H 4.081658 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872169 10.704133 8.879240 43 H 3.184676 6.905692 8.509036 10.529491 9.356888 41 42 43 41 H 0.000000 42 H 6.531896 0.000000 43 H 6.980848 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183525 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2424256358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000012 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2580 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1761 1322. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000652 0.000000112 -0.000000176 2 9 0.000000315 0.000001179 -0.000000142 3 9 0.000000773 -0.000000223 0.000000279 4 8 -0.000000405 -0.000000115 -0.000000115 5 1 -0.000000448 -0.000000107 -0.000000068 6 7 0.000000223 -0.000000386 0.000000088 7 7 -0.000000089 -0.000000312 0.000000050 8 7 0.000000095 -0.000000566 0.000000051 9 7 -0.000000128 -0.000000056 -0.000000068 10 7 -0.000000070 0.000000090 -0.000000025 11 6 -0.000000096 -0.000000317 0.000000114 12 6 0.000000352 -0.000000592 0.000000331 13 6 0.000000086 -0.000000603 0.000000118 14 6 -0.000000012 -0.000000301 0.000000040 15 6 0.000000288 0.000000107 0.000000069 16 6 0.000000062 0.000000508 -0.000000104 17 6 0.000000354 0.000000894 -0.000000098 18 6 0.000000766 0.000000651 0.000000097 19 6 0.000000865 0.000000449 0.000000182 20 6 0.000000682 0.000000062 0.000000098 21 6 0.000000070 -0.000000199 0.000000059 22 6 -0.000000201 -0.000000057 -0.000000033 23 6 -0.000000701 0.000000131 -0.000000226 24 6 -0.000000366 0.000000047 -0.000000132 25 6 -0.000000281 0.000000069 -0.000000086 26 6 -0.000000601 0.000000153 -0.000000170 27 6 -0.000000510 0.000000240 -0.000000133 28 6 -0.000000178 0.000000064 -0.000000039 29 6 0.000000078 -0.000000063 0.000000098 30 6 0.000000070 -0.000000045 0.000000041 31 6 -0.000000007 0.000000004 -0.000000122 32 1 -0.000000238 -0.000000163 -0.000000036 33 1 0.000000639 -0.000000690 0.000000317 34 1 -0.000000180 0.000000522 -0.000000151 35 1 0.000000963 0.000000944 0.000000041 36 1 0.000000244 -0.000000389 0.000000144 37 1 -0.000000958 0.000000268 -0.000000316 38 1 -0.000000856 0.000000242 -0.000000292 39 1 -0.000000726 0.000000267 -0.000000274 40 1 0.000000386 -0.000000150 0.000000124 41 1 0.000000267 -0.000000142 0.000000095 42 1 0.000000314 -0.000000715 0.000000238 43 1 -0.000000190 -0.000000811 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000376 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 0.000000047 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= -1.77D-11 DEPred=-1.82D-12 R= 9.74D+00 Trust test= 9.74D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.98237422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009299D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 0.00000 0.00000 2.10599 A26 2.03767 0.00000 0.00000 -0.00000 -0.00000 2.03767 A27 2.14943 -0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10239 A31 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A34 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A35 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A37 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 -0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A41 2.05887 0.00000 0.00000 -0.00000 -0.00000 2.05887 A42 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A43 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A44 2.18784 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2.10002 A63 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35269 -0.00000 0.00000 -0.00001 -0.00001 -2.35270 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 -0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86892 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 -0.00001 -0.00001 0.08181 D54 3.06644 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00001 -0.00001 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 0.00000 0.00000 -0.00001 -0.00001 1.25107 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14087 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D100 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.397662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674459 5.298315 7.287596 2 9 0 -1.138053 7.910589 3.752513 3 9 0 3.818699 9.714058 3.890311 4 8 0 3.131796 5.688415 4.876421 5 1 0 3.392932 5.428573 3.966923 6 7 0 5.361967 7.361417 0.982686 7 7 0 4.546639 5.968697 2.548557 8 7 0 5.012998 7.103283 3.124352 9 7 0 2.002983 7.549951 8.467927 10 7 0 -0.396999 9.351727 15.462505 11 6 0 4.776022 6.175426 1.265668 12 6 0 5.488591 7.918878 2.171530 13 6 0 4.923102 7.276424 4.564217 14 6 0 3.513674 7.003132 5.051566 15 6 0 2.371921 8.053202 4.904694 16 6 0 1.031618 7.535115 4.535079 17 6 0 0.075983 8.370240 4.094211 18 6 0 0.272290 9.802965 4.216059 19 6 0 1.549441 10.217249 4.189932 20 6 0 2.586983 9.407344 4.364605 21 6 0 3.010233 7.632031 6.282847 22 6 0 2.259068 6.940568 7.350218 23 6 0 1.041854 5.497499 8.870154 24 6 0 1.310609 6.747806 9.347479 25 6 0 0.937092 7.290384 10.666670 26 6 0 0.276701 6.508470 11.620247 27 6 0 -0.068665 7.033717 12.852546 28 6 0 0.244901 8.362059 13.155112 29 6 0 0.905560 9.152207 12.211234 30 6 0 1.246227 8.617249 10.980714 31 6 0 -0.110410 8.910309 14.432054 32 1 0 4.510999 5.444727 0.515164 33 1 0 5.902933 8.892670 2.386229 34 1 0 0.828077 6.477931 4.636227 35 1 0 -0.575443 10.420224 4.506618 36 1 0 3.610408 8.438032 6.691620 37 1 0 0.516784 4.688276 9.354614 38 1 0 0.028882 5.475508 11.404423 39 1 0 -0.579980 6.420442 13.585439 40 1 0 1.148376 10.182076 12.446455 41 1 0 1.757931 9.222400 10.243113 42 1 0 5.251707 8.282819 4.804675 43 1 0 5.584107 6.553593 5.049796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218333 0.000000 3 F 5.969765 5.276446 0.000000 4 O 2.844253 4.942958 4.201196 0.000000 5 H 3.741254 5.170706 4.307265 0.981273 0.000000 6 N 7.589861 7.086874 4.046094 4.788921 4.064315 7 N 5.581874 6.126677 4.044494 2.738483 1.906445 8 N 5.633503 6.235524 2.971395 2.934368 2.477740 9 N 2.563391 5.677262 5.379103 4.199816 5.166357 10 N 9.356828 11.821589 12.321488 11.744677 12.724116 11 C 6.830274 6.646162 4.508563 3.997274 3.125301 12 C 6.898484 6.812634 2.994231 4.224439 3.717101 13 C 4.677968 6.148058 2.759695 2.414129 2.472394 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708648 3.696995 2.424991 2.484034 2.968258 16 C 3.604562 2.336849 3.596017 2.817368 3.214985 17 C 4.710578 1.342356 3.981877 4.140293 4.435285 18 C 5.629590 2.405208 3.562448 5.053946 5.379199 19 C 5.814384 3.568563 2.343610 4.846179 5.136109 20 C 5.124519 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867080 3.273023 2.402177 3.219502 22 C 1.744329 5.042306 4.700601 2.906753 3.875366 23 C 1.715912 6.063435 7.091478 4.511564 5.438197 24 C 2.544903 6.217046 6.698496 4.942610 5.918347 25 C 3.991265 7.245444 7.752219 6.396094 7.374558 26 C 4.710634 8.115954 9.086994 7.369074 8.333693 27 C 6.084305 9.204515 10.130028 8.698929 9.670234 28 C 6.771847 9.514476 10.021800 9.166202 10.145849 29 C 6.299675 8.790218 8.834015 8.411508 9.381958 30 C 4.983756 7.644021 7.621969 7.028217 7.998079 31 C 8.202167 10.775347 11.278841 10.592574 11.572159 32 H 7.343925 6.962233 5.486172 4.580627 3.628357 33 H 7.404240 7.239247 2.698328 4.914011 4.560556 34 H 3.022848 2.588267 4.469086 2.447070 2.850895 35 H 6.247387 2.680200 4.492994 6.022491 6.399676 36 H 3.736429 5.609316 3.085281 3.329325 4.065478 37 H 2.446410 6.671231 8.125252 5.281361 6.152030 38 H 4.437069 8.114375 9.422839 7.231059 8.163053 39 H 6.782661 9.960844 11.144137 9.495269 10.453883 40 H 7.123322 9.272112 8.975370 9.023988 9.976788 41 H 4.913297 7.227410 6.696759 6.570992 7.513781 42 H 5.279097 6.486496 2.222165 3.351134 3.507648 43 H 4.676411 6.979385 3.801264 2.606227 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633965 6.149268 0.000000 10 N 15.709621 14.235677 13.658462 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206261 14.606274 13 C 3.609320 2.432028 1.453021 4.882711 12.303781 14 C 4.483340 2.898642 2.443800 3.775278 11.366482 15 C 4.980069 3.824388 3.323741 3.617459 10.991836 16 C 5.603712 4.330740 4.245941 4.051057 11.169139 17 C 6.216183 5.305018 5.188441 4.849288 11.420383 18 C 6.505434 5.979317 5.563670 5.113683 11.275376 19 C 5.742609 5.452294 4.777915 5.061761 11.472081 20 C 4.829465 4.354604 3.568260 4.541830 11.492198 21 C 5.804790 4.367167 3.777133 2.407461 9.941464 22 C 7.095813 5.406798 5.046638 1.298538 8.870038 23 C 9.184210 7.243489 7.166782 2.301763 7.770744 24 C 9.314493 7.569956 7.249921 1.377109 6.862206 25 C 10.647259 8.982174 8.575231 2.457228 5.387853 26 C 11.821385 10.040880 9.745078 3.741905 4.827104 27 C 13.057286 11.340524 10.975695 4.876792 3.506118 28 C 13.242115 11.693252 11.177451 5.071496 2.591436 29 C 12.212567 10.805532 10.180401 4.217097 3.508166 30 C 10.884714 9.434448 8.843250 2.833002 4.829710 31 C 14.602448 13.098041 12.545070 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210370 33 H 2.146465 3.227306 2.130426 7.348439 14.522013 34 H 5.889403 4.294809 4.493372 4.148682 11.268000 35 H 7.551638 7.062990 6.644052 5.529803 11.009314 36 H 6.067865 4.913157 4.058844 2.554950 9.686205 37 H 10.035470 8.012591 8.053841 3.344276 7.738805 38 H 11.857953 9.953880 9.800543 4.101633 5.628009 39 H 13.965011 12.177810 11.882003 5.842637 3.485584 40 H 12.535090 11.281363 10.550634 4.846351 3.489158 41 H 10.109789 8.807364 8.109431 2.451207 5.648230 42 H 3.933031 3.307922 2.066826 4.950831 12.109492 43 H 4.152506 2.770314 2.082225 5.049832 12.329951 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075739 3.610194 1.516141 0.000000 15 C 4.748501 4.147513 2.688463 1.558146 0.000000 16 C 5.153482 5.059471 3.900182 2.590438 1.483725 17 C 5.908319 5.761662 4.991182 3.821418 2.455346 18 C 6.492107 5.910979 5.304213 4.363910 2.818570 19 C 5.941253 4.987320 4.491117 3.864088 2.422903 20 C 4.984035 3.929941 3.168299 2.666629 1.473652 21 C 5.514689 4.809102 2.595999 1.471400 1.576113 22 C 6.628896 6.181078 3.869325 2.619495 2.689103 23 C 8.498930 8.396911 6.063806 4.791496 4.901588 24 C 8.812059 8.385773 6.017402 4.834620 4.750661 25 C 10.215644 9.658083 7.288924 6.184714 5.986735 26 C 11.294783 10.882615 8.483298 7.339636 7.202416 27 C 12.588225 12.072726 9.678483 8.584251 8.376404 28 C 12.910124 12.179153 9.842136 8.843021 8.525784 29 C 11.985288 11.104996 8.839461 7.917173 7.532832 30 C 10.620926 9.802403 7.515893 6.549922 6.205107 31 C 14.307709 13.514888 11.197322 10.235471 9.882671 32 H 1.080469 3.133793 4.463157 4.899207 5.536043 33 H 3.147857 1.079836 2.883739 4.047584 4.417626 34 H 5.199851 5.465478 4.172769 2.767811 2.221938 35 H 7.560440 6.962893 6.334098 5.356713 3.801081 36 H 5.993246 4.922226 2.756509 2.181300 2.207951 37 H 9.261953 9.314094 7.004430 5.732026 5.879289 38 H 11.216933 11.001127 8.601459 7.405147 7.374334 39 H 13.435905 13.013461 10.601842 9.482853 9.313160 40 H 12.418659 11.381284 9.209834 8.389559 7.931414 41 H 9.949244 8.987071 6.786382 5.912693 5.499338 42 H 4.146318 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187090 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641780 3.734288 4.059668 3.632844 2.647741 22 C 3.128118 4.172697 4.686529 4.607344 3.886695 23 C 4.790079 5.656428 6.386694 6.666195 6.162327 24 C 4.884351 5.635017 6.061648 6.220479 5.790622 25 C 6.137201 6.716012 6.954524 7.133698 6.849795 26 C 7.198854 7.755495 8.104056 8.401457 8.147712 27 C 8.404896 8.860905 9.076006 9.369846 9.204983 28 C 8.695270 9.062479 9.054481 9.247594 9.157018 29 C 7.845650 8.196691 8.046574 8.117277 8.028815 30 C 6.539364 6.989593 6.936500 6.983312 6.796674 31 C 10.057112 10.353619 10.262059 10.457737 10.434390 32 H 5.712752 6.406057 7.117410 6.712058 5.849989 33 H 5.494563 6.094545 5.990080 4.894972 3.895432 34 H 1.081341 2.107192 3.397247 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480816 4.386717 4.374298 3.697518 2.720655 37 H 5.621162 6.436070 7.254279 7.636089 7.173250 38 H 7.241225 7.862626 8.393968 8.766133 8.459448 39 H 9.260062 9.711612 9.997655 10.354985 10.196814 40 H 8.343255 8.613522 8.285570 8.266333 8.245368 41 H 5.996341 6.431494 6.234546 6.137930 5.939561 42 H 4.294286 5.224990 5.239457 4.222168 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484213 10.919357 33 H 5.014036 6.459849 8.786271 8.610974 9.787370 34 H 2.967341 3.102824 4.351217 4.743582 6.085903 35 H 4.877098 5.313052 6.774165 6.362215 7.073182 36 H 1.084869 2.121855 4.471041 3.898657 4.925925 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729307 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925266 6.141062 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151785 6.481434 6.206898 7.346007 43 H 3.050946 4.061721 6.028477 6.063875 7.327134 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655721 12.788380 11.412772 33 H 11.072759 12.192599 12.176359 11.025962 9.778852 34 H 7.005818 8.283776 8.744223 8.033585 6.708506 35 H 8.162824 9.021073 8.927792 7.947475 6.962983 36 H 6.255252 7.311955 7.287602 6.188085 4.900796 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622704 9.728044 9.736744 8.631452 7.368797 43 H 8.446385 9.647137 9.872883 8.940235 7.632278 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136837 5.622685 6.053728 0.000000 35 H 10.050393 8.158380 6.985616 4.186686 0.000000 36 H 8.601271 6.922395 4.898853 3.975928 5.121003 37 H 6.633200 9.729432 9.759401 5.055981 7.586254 38 H 4.580809 11.775665 11.292001 6.888544 8.508534 39 H 2.671459 14.060660 13.174307 9.059488 9.920850 40 H 2.672927 13.270472 11.201631 8.650026 8.128302 41 H 4.597317 10.792738 8.889341 6.311411 6.307677 42 H 11.037775 5.196472 2.577769 4.780638 6.213937 43 H 11.225346 4.789993 3.559146 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619244 2.249333 0.000000 39 H 8.315934 4.701401 2.453659 0.000000 40 H 6.497801 6.335632 4.948827 4.293529 0.000000 41 H 4.081667 4.784156 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872180 10.704151 8.879263 43 H 3.184679 6.905695 8.509058 10.529525 9.356932 41 42 43 41 H 0.000000 42 H 6.531914 0.000000 43 H 6.980881 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183543 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2436534563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000032 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1973 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 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 -0.000000645 0.000000172 -0.000000286 2 9 0.000000251 0.000001165 -0.000000252 3 9 0.000000916 -0.000000229 0.000000213 4 8 -0.000000457 -0.000000136 0.000000032 5 1 -0.000000379 -0.000000231 -0.000000239 6 7 0.000000379 -0.000000699 0.000000512 7 7 -0.000000469 -0.000000441 -0.000000113 8 7 0.000000169 -0.000000288 0.000000525 9 7 -0.000000007 -0.000000183 -0.000000004 10 7 0.000000148 -0.000000018 -0.000000041 11 6 0.000000085 -0.000000213 -0.000000268 12 6 0.000000415 -0.000000486 -0.000000238 13 6 -0.000000047 -0.000000580 0.000000186 14 6 -0.000000169 -0.000000036 0.000000170 15 6 0.000000145 0.000000068 -0.000000026 16 6 0.000000193 0.000000530 -0.000000030 17 6 0.000000491 0.000000657 0.000000061 18 6 0.000000796 0.000000869 -0.000000023 19 6 0.000000931 0.000000228 0.000000159 20 6 0.000000504 0.000000046 0.000000300 21 6 0.000000026 -0.000000177 0.000000119 22 6 -0.000000272 -0.000000011 -0.000000058 23 6 -0.000000748 0.000000191 -0.000000209 24 6 -0.000000416 0.000000128 -0.000000086 25 6 -0.000000394 0.000000025 -0.000000120 26 6 -0.000000549 0.000000218 -0.000000236 27 6 -0.000000504 -0.000000038 -0.000000283 28 6 -0.000000066 0.000000059 -0.000000109 29 6 0.000000241 -0.000000030 -0.000000122 30 6 -0.000000018 -0.000000048 -0.000000015 31 6 -0.000000284 0.000000225 0.000000252 32 1 -0.000000185 -0.000000187 0.000000022 33 1 0.000000634 -0.000000732 0.000000359 34 1 -0.000000161 0.000000589 -0.000000198 35 1 0.000000913 0.000000960 0.000000043 36 1 0.000000254 -0.000000412 0.000000141 37 1 -0.000000976 0.000000271 -0.000000302 38 1 -0.000000877 0.000000274 -0.000000287 39 1 -0.000000738 0.000000247 -0.000000202 40 1 0.000000441 -0.000000114 0.000000189 41 1 0.000000254 -0.000000149 0.000000125 42 1 0.000000351 -0.000000649 0.000000242 43 1 -0.000000175 -0.000000833 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001165 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000700 RMS 0.000000130 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= 6.28D-11 DEPred=-1.40D-11 R=-4.49D+00 Trust test=-4.49D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.74738906D-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= 5.92009300D-04 Quartic linear search produced a step of -0.91290. Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 -0.00000 2.18655 R16 2.04179 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0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 0.00000 -0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 -0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 -0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 -0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 -0.00000 0.00000 2.15777 A11 2.12554 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 -0.00000 -0.00000 0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 -0.00000 0.00000 1.93325 A16 1.88727 -0.00000 -0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 -0.00000 -0.00000 0.00000 0.00000 1.90070 A18 1.95765 -0.00000 -0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A20 1.90872 0.00000 -0.00000 0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96939 A22 2.01223 -0.00000 -0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 -0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.054579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674404 5.298338 7.287576 2 9 0 -1.138059 7.910577 3.752472 3 9 0 3.818683 9.714057 3.890288 4 8 0 3.131792 5.688420 4.876427 5 1 0 3.392935 5.428575 3.966932 6 7 0 5.362017 7.361400 0.982707 7 7 0 4.546649 5.968699 2.548574 8 7 0 5.013008 7.103286 3.124369 9 7 0 2.002967 7.549959 8.467925 10 7 0 -0.396932 9.351701 15.462540 11 6 0 4.776057 6.175416 1.265687 12 6 0 5.488625 7.918869 2.171549 13 6 0 4.923094 7.276436 4.564232 14 6 0 3.513662 7.003140 5.051568 15 6 0 2.371907 8.053203 4.904677 16 6 0 1.031608 7.535110 4.535052 17 6 0 0.075973 8.370232 4.094179 18 6 0 0.272274 9.802958 4.216029 19 6 0 1.549424 10.217245 4.189908 20 6 0 2.586968 9.407344 4.364584 21 6 0 3.010206 7.632044 6.282840 22 6 0 2.259037 6.940582 7.350209 23 6 0 1.041809 5.497518 8.870138 24 6 0 1.310586 6.747817 9.347473 25 6 0 0.937086 7.290388 10.666672 26 6 0 0.276709 6.508468 11.620254 27 6 0 -0.068639 7.033708 12.852560 28 6 0 0.244932 8.362048 13.155130 29 6 0 0.905577 9.152201 12.211248 30 6 0 1.246226 8.617250 10.980719 31 6 0 -0.110359 8.910290 14.432082 32 1 0 4.511041 5.444714 0.515184 33 1 0 5.902973 8.892659 2.386248 34 1 0 0.828072 6.477925 4.636194 35 1 0 -0.575462 10.420214 4.506586 36 1 0 3.610372 8.438050 6.691614 37 1 0 0.516728 4.688299 9.354593 38 1 0 0.028889 5.475506 11.404428 39 1 0 -0.579944 6.420428 13.585457 40 1 0 1.148397 10.182069 12.446472 41 1 0 1.757920 9.222405 10.243114 42 1 0 5.251690 8.282836 4.804685 43 1 0 5.584098 6.553613 5.049824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218304 0.000000 3 F 5.969763 5.276441 0.000000 4 O 2.844254 4.942963 4.201195 0.000000 5 H 3.741254 5.170709 4.307261 0.981273 0.000000 6 N 7.589867 7.086902 4.046097 4.788927 4.064320 7 N 5.581873 6.126676 4.044482 2.738480 1.906444 8 N 5.633507 6.235532 2.971392 2.934369 2.477742 9 N 2.563391 5.677287 5.379118 4.199813 5.166355 10 N 9.356828 11.821667 12.321515 11.744671 12.724112 11 C 6.830275 6.646175 4.508555 3.997276 3.125303 12 C 6.898492 6.812659 2.994239 4.224444 3.717107 13 C 4.677976 6.148062 2.759696 2.414130 2.472397 14 C 3.359904 4.914225 2.964908 1.380213 1.915794 15 C 3.708638 3.696996 2.424992 2.484033 2.968255 16 C 3.604542 2.336849 3.596014 2.817370 3.214983 17 C 4.710551 1.342356 3.981874 4.140297 4.435288 18 C 5.629561 2.405208 3.562448 5.053948 5.379201 19 C 5.814362 3.568561 2.343610 4.846179 5.136108 20 C 5.124508 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867078 3.273029 2.402177 3.219501 22 C 1.744328 5.042307 4.700608 2.906752 3.875365 23 C 1.715912 6.063431 7.091484 4.511563 5.438196 24 C 2.544903 6.217066 6.698508 4.942607 5.918344 25 C 3.991265 7.245483 7.752236 6.396091 7.374555 26 C 4.710633 8.116001 9.087011 7.369069 8.333689 27 C 6.084305 9.204574 10.130049 8.698923 9.670230 28 C 6.771846 9.514540 10.021823 9.166197 10.145845 29 C 6.299675 8.790277 8.834039 8.411504 9.381955 30 C 4.983756 7.644067 7.621991 7.028214 7.998076 31 C 8.202167 10.775419 11.278867 10.592569 11.572155 32 H 7.343924 6.962244 5.486162 4.580628 3.628358 33 H 7.404252 7.239280 2.698350 4.914018 4.560562 34 H 3.022834 2.588268 4.469081 2.447071 2.850889 35 H 6.247353 2.680201 4.492994 6.022491 6.399677 36 H 3.736433 5.609312 3.085291 3.329326 4.065479 37 H 2.446410 6.671219 8.125256 5.281361 6.152030 38 H 4.437069 8.114417 9.422853 7.231054 8.163048 39 H 6.782660 9.960906 11.144157 9.495263 10.453878 40 H 7.123322 9.272173 8.975397 9.023985 9.976786 41 H 4.913297 7.227450 6.696781 6.570990 7.513780 42 H 5.279104 6.486495 2.222167 3.351135 3.507650 43 H 4.676425 6.979389 3.801265 2.606229 2.690644 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633959 6.149264 0.000000 10 N 15.709626 14.235666 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206265 14.606274 13 C 3.609320 2.432028 1.453021 4.882702 12.303760 14 C 4.483346 2.898638 2.443800 3.775276 11.366478 15 C 4.980080 3.824380 3.323741 3.617472 10.991862 16 C 5.603728 4.330733 4.245944 4.051080 11.169187 17 C 6.216210 5.305016 5.188449 4.849310 11.420444 18 C 6.505465 5.979317 5.563678 5.113699 11.275436 19 C 5.742635 5.452291 4.777921 5.061772 11.472126 20 C 4.829480 4.354597 3.568261 4.541844 11.492231 21 C 5.804797 4.367163 3.777134 2.407460 9.941463 22 C 7.095819 5.406794 5.046637 1.298538 8.870038 23 C 9.184216 7.243486 7.166782 2.301763 7.770744 24 C 9.314499 7.569951 7.249918 1.377109 6.862206 25 C 10.647264 8.982167 8.575225 2.457228 5.387853 26 C 11.821389 10.040872 9.745070 3.741904 4.827104 27 C 13.057290 11.340514 10.975686 4.876792 3.506118 28 C 13.242120 11.693242 11.177442 5.071496 2.591436 29 C 12.212573 10.805524 10.180393 4.217097 3.508166 30 C 10.884720 9.434441 8.843244 2.833002 4.829710 31 C 14.602453 13.098031 12.545059 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348447 14.522015 34 H 5.889411 4.294797 4.493371 4.148710 11.268052 35 H 7.551671 7.062989 6.644060 5.529816 11.009383 36 H 6.067871 4.913155 4.058845 2.554943 9.686195 37 H 10.035475 8.012589 8.053843 3.344276 7.738805 38 H 11.857956 9.953870 9.800535 4.101632 5.628009 39 H 13.965015 12.177799 11.881993 5.842637 3.485584 40 H 12.535097 11.281355 10.550626 4.846352 3.489157 41 H 10.109797 8.807358 8.109427 2.451208 5.648230 42 H 3.933031 3.307922 2.066826 4.950821 12.109470 43 H 4.152503 2.770321 2.082225 5.049814 12.329909 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610200 1.516141 0.000000 15 C 4.748502 4.147526 2.688462 1.558144 0.000000 16 C 5.153485 5.059488 3.900183 2.590439 1.483726 17 C 5.908331 5.761687 4.991184 3.821419 2.455346 18 C 6.492122 5.911008 5.304214 4.363909 2.818570 19 C 5.941263 4.987345 4.491116 3.864085 2.422901 20 C 4.984037 3.929958 3.168298 2.666628 1.473652 21 C 5.514691 4.809111 2.595999 1.471401 1.576114 22 C 6.628897 6.181084 3.869324 2.619494 2.689106 23 C 8.498931 8.396917 6.063806 4.791496 4.901588 24 C 8.812060 8.385777 6.017395 4.834619 4.750671 25 C 10.215644 9.658086 7.288911 6.184712 5.986751 26 C 11.294782 10.882616 8.483284 7.339633 7.202432 27 C 12.588224 12.072726 9.678466 8.584248 8.376425 28 C 12.910124 12.179154 9.842118 8.843018 8.525807 29 C 11.985289 11.104999 8.839445 7.917171 7.532854 30 C 10.620928 9.802406 7.515880 6.549921 6.205127 31 C 14.307709 13.514888 11.197303 10.235468 9.882696 32 H 1.080469 3.133793 4.463158 4.899207 5.536041 33 H 3.147857 1.079836 2.883739 4.047593 4.417646 34 H 5.199848 5.465488 4.172770 2.767812 2.221938 35 H 7.560456 6.962922 6.334097 5.356710 3.801079 36 H 5.993248 4.922233 2.756509 2.181301 2.207951 37 H 9.261954 9.314100 7.004432 5.732027 5.879287 38 H 11.216931 11.001127 8.601446 7.405143 7.374348 39 H 13.435904 13.013461 10.601824 9.482850 9.313180 40 H 12.418660 11.381287 9.209818 8.389557 7.931438 41 H 9.949246 8.987076 6.786371 5.912692 5.499357 42 H 4.146318 2.668711 1.085649 2.172398 2.890654 43 H 3.887886 3.187085 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412778 1.451236 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734285 4.059661 3.632838 2.647740 22 C 3.128123 4.172696 4.686524 4.607338 3.886697 23 C 4.790080 5.656422 6.386683 6.666186 6.162327 24 C 4.884369 5.635033 6.061658 6.220486 5.790632 25 C 6.137230 6.716044 6.954551 7.133717 6.849812 26 C 7.198886 7.755531 8.104087 8.401480 8.147731 27 C 8.404933 8.860951 9.076047 9.369876 9.205007 28 C 8.695312 9.062530 9.054529 9.247630 9.157046 29 C 7.845690 8.196738 8.046619 8.117311 8.028842 30 C 6.539397 6.989631 6.936535 6.983339 6.796697 31 C 10.057157 10.353676 10.262114 10.457778 10.434421 32 H 5.712752 6.406066 7.117422 6.712065 5.849989 33 H 5.494587 6.094578 5.990118 4.895008 3.895459 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302622 2.190177 1.088156 2.157921 3.323708 36 H 3.480817 4.386712 4.374288 3.697509 2.720654 37 H 5.621158 6.436059 7.254263 7.636077 7.173247 38 H 7.241253 7.862658 8.393994 8.766151 8.459463 39 H 9.260100 9.711659 9.997698 10.355016 10.196838 40 H 8.343296 8.613573 8.285620 8.266371 8.245398 41 H 5.996372 6.431528 6.234576 6.137954 5.939583 42 H 4.294285 5.224988 5.239454 4.222163 2.925569 43 H 4.685455 5.878163 6.282431 5.517268 4.194773 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727540 3.028289 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113934 4.125241 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348446 7.350286 9.046746 9.484214 10.919357 33 H 5.014048 6.459859 8.786280 8.610982 9.787376 34 H 2.967346 3.102836 4.351226 4.743607 6.085938 35 H 4.877088 5.313042 6.774149 6.362222 7.073209 36 H 1.084869 2.121854 4.471041 3.898652 4.925918 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894619 4.628627 3.402082 41 H 4.447611 3.718432 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481435 6.206891 7.345995 43 H 3.050944 4.061717 6.028476 6.063861 7.327110 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072762 12.192602 12.176362 11.025967 9.778858 34 H 7.005857 8.283819 8.744269 8.033629 6.708544 35 H 8.162857 9.021119 8.927845 7.947525 6.963019 36 H 6.255244 7.311946 7.287592 6.188076 4.900788 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622690 9.728027 9.736726 8.631434 7.368783 43 H 8.446358 9.647104 9.872848 8.940202 7.632250 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463379 4.162533 0.000000 34 H 10.136886 5.622678 6.053744 0.000000 35 H 10.050456 8.158394 6.985655 4.186688 0.000000 36 H 8.601261 6.922395 4.898864 3.975933 5.120989 37 H 6.633199 9.729432 9.759411 5.055985 7.586231 38 H 4.580810 11.775664 11.292004 6.888579 8.508560 39 H 2.671459 14.060660 13.174309 9.059532 9.920898 40 H 2.672927 13.270475 11.201637 8.650071 8.128357 41 H 4.597318 10.792741 8.889350 6.311446 6.307708 42 H 11.037755 5.196472 2.577769 4.780637 6.213932 43 H 11.225307 4.789997 3.559136 4.774579 7.292866 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619237 2.249334 0.000000 39 H 8.315925 4.701401 2.453659 0.000000 40 H 6.497792 6.335631 4.948827 4.293529 0.000000 41 H 4.081660 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486135 8.872167 10.704133 8.879245 43 H 3.184678 6.905698 8.509034 10.529491 9.356897 41 42 43 41 H 0.000000 42 H 6.531901 0.000000 43 H 6.980856 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428075111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000037 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2081 297. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000592 0.000000028 -0.000000145 2 9 0.000000275 0.000001164 -0.000000174 3 9 0.000000689 -0.000000242 0.000000330 4 8 -0.000000423 -0.000000114 -0.000000088 5 1 -0.000000440 -0.000000101 -0.000000075 6 7 0.000000185 -0.000000384 0.000000164 7 7 -0.000000036 -0.000000383 0.000000034 8 7 0.000000235 -0.000000555 0.000000142 9 7 -0.000000266 0.000000027 0.000000001 10 7 -0.000000007 0.000000057 -0.000000024 11 6 -0.000000059 -0.000000317 0.000000031 12 6 0.000000227 -0.000000527 0.000000239 13 6 0.000000033 -0.000000521 0.000000087 14 6 -0.000000065 -0.000000311 0.000000035 15 6 0.000000239 0.000000298 0.000000079 16 6 0.000000218 0.000000457 -0.000000033 17 6 0.000000222 0.000000736 -0.000000122 18 6 0.000000863 0.000000806 0.000000020 19 6 0.000001107 0.000000234 0.000000155 20 6 0.000000578 0.000000198 0.000000116 21 6 0.000000164 -0.000000203 -0.000000037 22 6 -0.000000257 -0.000000090 -0.000000050 23 6 -0.000000690 0.000000218 -0.000000238 24 6 -0.000000392 -0.000000014 -0.000000109 25 6 -0.000000311 0.000000043 -0.000000095 26 6 -0.000000583 0.000000186 -0.000000219 27 6 -0.000000514 0.000000140 -0.000000187 28 6 -0.000000152 0.000000045 -0.000000059 29 6 0.000000123 -0.000000016 0.000000028 30 6 0.000000046 -0.000000080 0.000000021 31 6 -0.000000105 0.000000088 -0.000000011 32 1 -0.000000213 -0.000000181 -0.000000023 33 1 0.000000618 -0.000000706 0.000000323 34 1 -0.000000207 0.000000525 -0.000000132 35 1 0.000000863 0.000000983 0.000000067 36 1 0.000000313 -0.000000442 0.000000182 37 1 -0.000000917 0.000000289 -0.000000322 38 1 -0.000000843 0.000000261 -0.000000276 39 1 -0.000000716 0.000000258 -0.000000246 40 1 0.000000397 -0.000000133 0.000000142 41 1 0.000000265 -0.000000136 0.000000101 42 1 0.000000350 -0.000000737 0.000000254 43 1 -0.000000222 -0.000000850 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000376 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 0.000000050 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= -3.55D-11 DEPred=-5.05D-11 R= 7.02D-01 Trust test= 7.02D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.29044818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60923 0.39077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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-0.00000 -0.00095 D109 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000019 0.000004 NO Predicted change in Energy=-1.273276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674408 5.298340 7.287579 2 9 0 -1.138055 7.910564 3.752443 3 9 0 3.818683 9.714064 3.890299 4 8 0 3.131790 5.688425 4.876429 5 1 0 3.392943 5.428575 3.966938 6 7 0 5.362007 7.361401 0.982711 7 7 0 4.546670 5.968690 2.548585 8 7 0 5.013010 7.103288 3.124375 9 7 0 2.002955 7.549966 8.467923 10 7 0 -0.396903 9.351688 15.462557 11 6 0 4.776070 6.175407 1.265697 12 6 0 5.488608 7.918877 2.171550 13 6 0 4.923091 7.276442 4.564237 14 6 0 3.513659 7.003146 5.051570 15 6 0 2.371901 8.053207 4.904676 16 6 0 1.031606 7.535110 4.535046 17 6 0 0.075973 8.370225 4.094157 18 6 0 0.272269 9.802952 4.215997 19 6 0 1.549418 10.217243 4.189886 20 6 0 2.586962 9.407347 4.364580 21 6 0 3.010199 7.632050 6.282840 22 6 0 2.259030 6.940587 7.350209 23 6 0 1.041811 5.497519 8.870141 24 6 0 1.310580 6.747821 9.347473 25 6 0 0.937081 7.290390 10.666673 26 6 0 0.276685 6.508475 11.620246 27 6 0 -0.068656 7.033712 12.852556 28 6 0 0.244941 8.362043 13.155138 29 6 0 0.905604 9.152191 12.211264 30 6 0 1.246245 8.617244 10.980731 31 6 0 -0.110340 8.910281 14.432094 32 1 0 4.511066 5.444697 0.515198 33 1 0 5.902937 8.892675 2.386245 34 1 0 0.828071 6.477925 4.636196 35 1 0 -0.575472 10.420209 4.506539 36 1 0 3.610364 8.438057 6.691614 37 1 0 0.516739 4.688296 9.354599 38 1 0 0.028843 5.475521 11.404410 39 1 0 -0.579974 6.420436 13.585447 40 1 0 1.148445 10.182052 12.446497 41 1 0 1.757953 9.222395 10.243133 42 1 0 5.251687 8.282842 4.804690 43 1 0 5.584094 6.553620 5.049832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969760 5.276444 0.000000 4 O 2.844252 4.942957 4.201195 0.000000 5 H 3.741254 5.170708 4.307266 0.981273 0.000000 6 N 7.589859 7.086875 4.046102 4.788920 4.064313 7 N 5.581874 6.126683 4.044500 2.738483 1.906445 8 N 5.633503 6.235524 2.971398 2.934368 2.477739 9 N 2.563391 5.677299 5.379110 4.199813 5.166355 10 N 9.356828 11.821714 12.321511 11.744670 12.724111 11 C 6.830272 6.646168 4.508572 3.997274 3.125300 12 C 6.898484 6.812631 2.994234 4.224438 3.717100 13 C 4.677972 6.148058 2.759694 2.414129 2.472393 14 C 3.359902 4.914222 2.964906 1.380213 1.915795 15 C 3.708641 3.696996 2.424991 2.484034 2.968261 16 C 3.604549 2.336849 3.596017 2.817368 3.214988 17 C 4.710565 1.342356 3.981877 4.140292 4.435288 18 C 5.629578 2.405208 3.562448 5.053946 5.379202 19 C 5.814373 3.568562 2.343610 4.846178 5.136111 20 C 5.124512 4.060889 1.355048 3.793311 4.079013 21 C 2.870547 4.867082 3.273023 2.402177 3.219503 22 C 1.744328 5.042317 4.700602 2.906752 3.875366 23 C 1.715912 6.063451 7.091480 4.511562 5.438196 24 C 2.544903 6.217085 6.698502 4.942607 5.918344 25 C 3.991265 7.245508 7.752230 6.396090 7.374555 26 C 4.710633 8.116013 9.087003 7.369069 8.333689 27 C 6.084305 9.204594 10.130041 8.698923 9.670230 28 C 6.771847 9.514578 10.021818 9.166196 10.145845 29 C 6.299675 8.790326 8.834035 8.411503 9.381955 30 C 4.983756 7.644112 7.621986 7.028212 7.998076 31 C 8.202167 10.775463 11.278862 10.592568 11.572155 32 H 7.343922 6.962243 5.486183 4.580627 3.628357 33 H 7.404241 7.239241 2.698328 4.914010 4.560554 34 H 3.022837 2.588267 4.469085 2.447069 2.850897 35 H 6.247375 2.680201 4.492994 6.022490 6.399679 36 H 3.736432 5.609319 3.085280 3.329325 4.065478 37 H 2.446410 6.671245 8.125253 5.281359 6.152028 38 H 4.437069 8.114413 9.422844 7.231054 8.163049 39 H 6.782660 9.960919 11.144149 9.495263 10.453878 40 H 7.123323 9.272234 8.975394 9.023983 9.976785 41 H 4.913297 7.227505 6.696779 6.570988 7.513780 42 H 5.279101 6.486495 2.222162 3.351135 3.507648 43 H 4.676418 6.979384 3.801263 2.606228 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633964 6.149264 0.000000 10 N 15.709622 14.235668 13.658447 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206260 14.606267 13 C 3.609320 2.432028 1.453021 4.882702 12.303754 14 C 4.483341 2.898644 2.443800 3.775276 11.366477 15 C 4.980074 3.824395 3.323744 3.617472 10.991868 16 C 5.603715 4.330747 4.245943 4.051082 11.169203 17 C 6.216187 5.305025 5.188443 4.849321 11.420481 18 C 6.505440 5.979325 5.563672 5.113717 11.275484 19 C 5.742616 5.452301 4.777918 5.061785 11.472160 20 C 4.829472 4.354612 3.568263 4.541845 11.492243 21 C 5.804793 4.367169 3.777134 2.407460 9.941464 22 C 7.095814 5.406798 5.046637 1.298538 8.870038 23 C 9.184209 7.243486 7.166780 2.301763 7.770744 24 C 9.314493 7.569953 7.249917 1.377109 6.862206 25 C 10.647259 8.982170 8.575224 2.457228 5.387853 26 C 11.821384 10.040875 9.745070 3.741905 4.827104 27 C 13.057285 11.340517 10.975686 4.876792 3.506118 28 C 13.242116 11.693245 11.177439 5.071496 2.591436 29 C 12.212569 10.805526 10.180389 4.217097 3.508166 30 C 10.884716 9.434444 8.843241 2.833002 4.829710 31 C 14.602449 13.098033 12.545057 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600501 16.210376 33 H 2.146465 3.227306 2.130426 7.348438 14.522004 34 H 5.889402 4.294813 4.493372 4.148706 11.268060 35 H 7.551644 7.062998 6.644055 5.529841 11.009448 36 H 6.067868 4.913159 4.058845 2.554944 9.686193 37 H 10.035468 8.012588 8.053839 3.344276 7.738806 38 H 11.857951 9.953874 9.800537 4.101633 5.628009 39 H 13.965010 12.177802 11.881994 5.842637 3.485584 40 H 12.535093 11.281357 10.550621 4.846351 3.489158 41 H 10.109793 8.807361 8.109422 2.451207 5.648230 42 H 3.933033 3.307923 2.066827 4.950822 12.109464 43 H 4.152506 2.770311 2.082224 5.049813 12.329897 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541158 0.000000 14 C 4.075741 3.610194 1.516141 0.000000 15 C 4.748509 4.147515 2.688464 1.558146 0.000000 16 C 5.153488 5.059471 3.900182 2.590438 1.483725 17 C 5.908327 5.761662 4.991182 3.821417 2.455347 18 C 6.492117 5.910981 5.304213 4.363910 2.818571 19 C 5.941263 4.987322 4.491116 3.864087 2.422902 20 C 4.984045 3.929945 3.168299 2.666628 1.473652 21 C 5.514693 4.809104 2.595999 1.471400 1.576113 22 C 6.628897 6.181078 3.869323 2.619494 2.689106 23 C 8.498929 8.396909 6.063803 4.791495 4.901590 24 C 8.812059 8.385771 6.017394 4.834618 4.750672 25 C 10.215644 9.658080 7.288909 6.184711 5.986753 26 C 11.294782 10.882611 8.483285 7.339633 7.202431 27 C 12.588223 12.072721 9.678465 8.584247 8.376424 28 C 12.910125 12.179148 9.842114 8.843016 8.525812 29 C 11.985290 11.104991 8.839438 7.917169 7.532862 30 C 10.620929 9.802399 7.515873 6.549919 6.205134 31 C 14.307710 13.514882 11.197297 10.235466 9.882702 32 H 1.080469 3.133793 4.463157 4.899210 5.536053 33 H 3.147857 1.079836 2.883740 4.047583 4.417626 34 H 5.199854 5.465476 4.172769 2.767811 2.221938 35 H 7.560450 6.962894 6.334098 5.356713 3.801081 36 H 5.993249 4.922228 2.756508 2.181300 2.207951 37 H 9.261951 9.314092 7.004427 5.732025 5.879291 38 H 11.216930 11.001124 8.601450 7.405144 7.374343 39 H 13.435903 13.013456 10.601825 9.482850 9.313178 40 H 12.418662 11.381279 9.209807 8.389555 7.931449 41 H 9.949248 8.987068 6.786361 5.912690 5.499369 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887882 3.187091 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734289 4.059670 3.632845 2.647741 22 C 3.128125 4.172706 4.686538 4.607349 3.886698 23 C 4.790087 5.656439 6.386705 6.666202 6.162331 24 C 4.884374 5.635049 6.061680 6.220501 5.790635 25 C 6.137237 6.716064 6.954579 7.133736 6.849817 26 C 7.198885 7.755541 8.104104 8.401491 8.147732 27 C 8.404937 8.860967 9.076072 9.369893 9.205009 28 C 8.695324 9.062560 9.054569 9.247658 9.157054 29 C 7.845709 8.196778 8.046670 8.117347 8.028855 30 C 6.539415 6.989668 6.936582 6.983372 6.796709 31 C 10.057172 10.353710 10.262159 10.457809 10.434432 32 H 5.712762 6.406069 7.117423 6.712071 5.850001 33 H 5.494560 6.094541 5.990077 4.894970 3.895431 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386719 4.374300 3.697519 2.720655 37 H 5.621168 6.436080 7.254288 7.636095 7.173253 38 H 7.241244 7.862654 8.393998 8.766153 8.459459 39 H 9.260100 9.711669 9.997716 10.355028 10.196838 40 H 8.343322 8.613623 8.285682 8.266416 8.245416 41 H 5.996397 6.431575 6.234635 6.137997 5.939601 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348450 7.350288 9.046745 9.484215 10.919359 33 H 5.014037 6.459849 8.786270 8.610972 9.787366 34 H 2.967343 3.102832 4.351226 4.743605 6.085938 35 H 4.877101 5.313062 6.774179 6.362253 7.073248 36 H 1.084869 2.121854 4.471040 3.898652 4.925918 37 H 4.931402 3.482236 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151784 6.481432 6.206891 7.345994 43 H 3.050944 4.061715 6.028469 6.063857 7.327105 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255536 13.655725 12.788387 11.412778 33 H 11.072755 12.192594 12.176352 11.025955 9.778847 34 H 7.005849 8.283816 8.744274 8.033640 6.708554 35 H 8.162883 9.021154 8.927900 7.947593 6.963081 36 H 6.255246 7.311947 7.287591 6.188073 4.900785 37 H 2.916133 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728028 9.736722 8.631428 7.368777 43 H 8.446358 9.647102 9.872838 8.940187 7.632237 31 32 33 34 35 31 C 0.000000 32 H 15.068101 0.000000 33 H 13.463369 4.162533 0.000000 34 H 10.136893 5.622690 6.053724 0.000000 35 H 10.050516 8.158394 6.985613 4.186687 0.000000 36 H 8.601259 6.922398 4.898855 3.975930 5.121006 37 H 6.633200 9.729430 9.759400 5.055989 7.586266 38 H 4.580809 11.775662 11.291998 6.888563 8.508570 39 H 2.671459 14.060660 13.174302 9.059525 9.920925 40 H 2.672927 13.270481 11.201623 8.650087 8.128440 41 H 4.597318 10.792746 8.889336 6.311462 6.307784 42 H 11.037750 5.196473 2.577770 4.780638 6.213937 43 H 11.225296 4.789990 3.559149 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619241 2.249331 0.000000 39 H 8.315927 4.701400 2.453659 0.000000 40 H 6.497787 6.335633 4.948827 4.293529 0.000000 41 H 4.081654 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486131 8.872173 10.704135 8.879235 43 H 3.184677 6.905689 8.509041 10.529492 9.356878 41 42 43 41 H 0.000000 42 H 6.531891 0.000000 43 H 6.980838 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183522 0.0636781 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2422569235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000006 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2109 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2103 369. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000706 0.000000189 -0.000000203 2 9 0.000000229 0.000001150 -0.000000142 3 9 0.000000844 -0.000000178 0.000000204 4 8 -0.000000334 -0.000000110 -0.000000101 5 1 -0.000000456 -0.000000081 -0.000000062 6 7 0.000000397 -0.000000446 0.000000152 7 7 -0.000000369 -0.000000348 -0.000000029 8 7 0.000000038 -0.000000585 -0.000000026 9 7 -0.000000009 -0.000000137 -0.000000127 10 7 -0.000000099 0.000000120 0.000000015 11 6 -0.000000108 -0.000000249 0.000000200 12 6 0.000000493 -0.000000566 0.000000212 13 6 0.000000035 -0.000000630 0.000000278 14 6 -0.000000119 -0.000000162 0.000000000 15 6 0.000000209 -0.000000076 0.000000027 16 6 0.000000023 0.000000604 -0.000000192 17 6 0.000000695 0.000000895 -0.000000041 18 6 0.000000613 0.000000566 0.000000191 19 6 0.000000629 0.000000709 0.000000132 20 6 0.000000799 -0.000000218 0.000000243 21 6 0.000000022 -0.000000236 0.000000078 22 6 -0.000000129 -0.000000005 -0.000000054 23 6 -0.000000723 0.000000087 -0.000000247 24 6 -0.000000344 0.000000095 -0.000000066 25 6 -0.000000248 0.000000094 -0.000000077 26 6 -0.000000578 0.000000121 -0.000000137 27 6 -0.000000462 0.000000324 -0.000000078 28 6 -0.000000200 0.000000083 -0.000000012 29 6 0.000000010 -0.000000099 0.000000139 30 6 0.000000037 -0.000000022 0.000000044 31 6 0.000000053 -0.000000069 -0.000000266 32 1 -0.000000251 -0.000000139 -0.000000019 33 1 0.000000676 -0.000000713 0.000000328 34 1 -0.000000154 0.000000605 -0.000000169 35 1 0.000001046 0.000000907 0.000000044 36 1 0.000000238 -0.000000402 0.000000136 37 1 -0.000001016 0.000000249 -0.000000314 38 1 -0.000000822 0.000000218 -0.000000281 39 1 -0.000000674 0.000000248 -0.000000271 40 1 0.000000332 -0.000000150 0.000000085 41 1 0.000000212 -0.000000126 0.000000068 42 1 0.000000327 -0.000000702 0.000000220 43 1 -0.000000156 -0.000000815 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001150 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000093 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.27D-12 DEPred=-1.27D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.20774194D-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: 0.03785 0.96215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00001 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 -0.00000 0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 0.00000 2.04842 R41 2.64181 -0.00000 -0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 -0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 -0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A3 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D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 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 0.000047 0.000004 NO Predicted change in Energy=-4.801487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674453 5.298317 7.287593 2 9 0 -1.138045 7.910609 3.752501 3 9 0 3.818715 9.714059 3.890324 4 8 0 3.131788 5.688417 4.876419 5 1 0 3.392930 5.428571 3.966924 6 7 0 5.361949 7.361413 0.982686 7 7 0 4.546649 5.968682 2.548563 8 7 0 5.012998 7.103275 3.124354 9 7 0 2.002980 7.549952 8.467927 10 7 0 -0.396998 9.351720 15.462509 11 6 0 4.776022 6.175414 1.265672 12 6 0 5.488573 7.918876 2.171528 13 6 0 4.923102 7.276416 4.564219 14 6 0 3.513673 7.003131 5.051568 15 6 0 2.371925 8.053208 4.904696 16 6 0 1.031621 7.535128 4.535078 17 6 0 0.075992 8.370255 4.094203 18 6 0 0.272304 9.802979 4.216049 19 6 0 1.549458 10.217259 4.189929 20 6 0 2.586994 9.407350 4.364609 21 6 0 3.010234 7.632031 6.282848 22 6 0 2.259065 6.940569 7.350218 23 6 0 1.041849 5.497501 8.870152 24 6 0 1.310606 6.747807 9.347478 25 6 0 0.937089 7.290383 10.666670 26 6 0 0.276728 6.508458 11.620259 27 6 0 -0.068638 7.033704 12.852558 28 6 0 0.244900 8.362055 13.155114 29 6 0 0.905530 9.152213 12.211225 30 6 0 1.246197 8.617257 10.980704 31 6 0 -0.110410 8.910304 14.432057 32 1 0 4.511004 5.444711 0.515170 33 1 0 5.902904 8.892673 2.386225 34 1 0 0.828074 6.477944 4.636226 35 1 0 -0.575428 10.420243 4.506602 36 1 0 3.610412 8.438028 6.691623 37 1 0 0.516775 4.688279 9.354610 38 1 0 0.028934 5.475488 11.404444 39 1 0 -0.579930 6.420421 13.585460 40 1 0 1.148325 10.182090 12.446438 41 1 0 1.757880 9.222415 10.243094 42 1 0 5.251713 8.282810 4.804677 43 1 0 5.584104 6.553582 5.049798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218342 0.000000 3 F 5.969764 5.276448 0.000000 4 O 2.844251 4.942955 4.201196 0.000000 5 H 3.741253 5.170709 4.307269 0.981273 0.000000 6 N 7.589851 7.086848 4.046094 4.788913 4.064307 7 N 5.581874 6.126687 4.044510 2.738485 1.906446 8 N 5.633499 6.235518 2.971400 2.934366 2.477736 9 N 2.563391 5.677267 5.379099 4.199815 5.166357 10 N 9.356828 11.821601 12.321485 11.744676 12.724115 11 C 6.830269 6.646157 4.508575 3.997270 3.125297 12 C 6.898475 6.812607 2.994222 4.224431 3.717094 13 C 4.677966 6.148056 2.759694 2.414129 2.472391 14 C 3.359901 4.914222 2.964906 1.380212 1.915794 15 C 3.708650 3.696996 2.424991 2.484035 2.968263 16 C 3.604566 2.336849 3.596018 2.817367 3.214990 17 C 4.710586 1.342356 3.981878 4.140291 4.435289 18 C 5.629599 2.405208 3.562448 5.053945 5.379202 19 C 5.814390 3.568564 2.343609 4.846179 5.136113 20 C 5.124521 4.060890 1.355048 3.793311 4.079015 21 C 2.870547 4.867082 3.273020 2.402177 3.219502 22 C 1.744329 5.042311 4.700598 2.906752 3.875366 23 C 1.715912 6.063446 7.091476 4.511562 5.438196 24 C 2.544903 6.217055 6.698492 4.942609 5.918346 25 C 3.991265 7.245454 7.752216 6.396093 7.374557 26 C 4.710633 8.115986 9.086993 7.369071 8.333691 27 C 6.084305 9.204545 10.130028 8.698926 9.670232 28 C 6.771847 9.514487 10.021796 9.166201 10.145849 29 C 6.299675 8.790210 8.834009 8.411509 9.381959 30 C 4.983756 7.644010 7.621962 7.028218 7.998080 31 C 8.202167 10.775358 11.278838 10.592573 11.572158 32 H 7.343921 6.962235 5.486188 4.580625 3.628355 33 H 7.404229 7.239207 2.698301 4.914001 4.560546 34 H 3.022850 2.588267 4.469088 2.447069 2.850901 35 H 6.247399 2.680199 4.492993 6.022491 6.399680 36 H 3.736429 5.609319 3.085275 3.329325 4.065478 37 H 2.446410 6.671242 8.125251 5.281359 6.152029 38 H 4.437069 8.114425 9.422841 7.231054 8.163049 39 H 6.782660 9.960886 11.144137 9.495266 10.453880 40 H 7.123322 9.272090 8.975362 9.023990 9.976790 41 H 4.913297 7.227380 6.696749 6.570994 7.513784 42 H 5.279096 6.486495 2.222161 3.351134 3.507646 43 H 4.676408 6.979384 3.801262 2.606228 2.690633 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206525 6.633969 6.149268 0.000000 10 N 15.709617 14.235680 13.658463 7.611204 0.000000 11 C 1.352769 1.319530 2.090881 7.839107 15.440182 12 C 1.319146 2.198325 1.341363 7.206254 14.606271 13 C 3.609320 2.432027 1.453021 4.882712 12.303783 14 C 4.483334 2.898648 2.443799 3.775278 11.366482 15 C 4.980059 3.824401 3.323742 3.617458 10.991836 16 C 5.603696 4.330753 4.245940 4.051058 11.169141 17 C 6.216160 5.305030 5.188437 4.849294 11.420392 18 C 6.505411 5.979329 5.563666 5.113692 11.275391 19 C 5.742591 5.452307 4.777914 5.061767 11.472092 20 C 4.829455 4.354619 3.568261 4.541830 11.492201 21 C 5.804784 4.367172 3.777133 2.407461 9.941465 22 C 7.095806 5.406801 5.046637 1.298538 8.870038 23 C 9.184201 7.243489 7.166779 2.301763 7.770744 24 C 9.314486 7.569958 7.249920 1.377109 6.862206 25 C 10.647252 8.982176 8.575230 2.457228 5.387853 26 C 11.821377 10.040879 9.745073 3.741904 4.827104 27 C 13.057279 11.340523 10.975692 4.876792 3.506118 28 C 13.242110 11.693255 11.177451 5.071496 2.591436 29 C 12.212564 10.805538 10.180405 4.217098 3.508166 30 C 10.884710 9.434455 8.843255 2.833003 4.829710 31 C 14.602443 13.098045 12.545071 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348429 14.522007 34 H 5.889388 4.294821 4.493371 4.148679 11.267998 35 H 7.551614 7.063002 6.644049 5.529815 11.009335 36 H 6.067862 4.913162 4.058845 2.554951 9.686207 37 H 10.035460 8.012590 8.053838 3.344276 7.738804 38 H 11.857942 9.953875 9.800534 4.101632 5.628009 39 H 13.965003 12.177807 11.881997 5.842637 3.485584 40 H 12.535089 11.281372 10.550642 4.846352 3.489158 41 H 10.109788 8.807374 8.109440 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950833 12.109495 43 H 4.152510 2.770306 2.082224 5.049833 12.329952 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075739 3.610186 1.516141 0.000000 15 C 4.748504 4.147499 2.688464 1.558147 0.000000 16 C 5.153482 5.059452 3.900181 2.590438 1.483725 17 C 5.908316 5.761637 4.991181 3.821417 2.455347 18 C 6.492105 5.910954 5.304213 4.363911 2.818571 19 C 5.941255 4.987297 4.491117 3.864089 2.422903 20 C 4.984041 3.929925 3.168300 2.666630 1.473652 21 C 5.514690 4.809095 2.596000 1.471400 1.576113 22 C 6.628894 6.181071 3.869325 2.619494 2.689104 23 C 8.498925 8.396902 6.063804 4.791495 4.901589 24 C 8.812057 8.385766 6.017402 4.834619 4.750661 25 C 10.215642 9.658077 7.288924 6.184713 5.986735 26 C 11.294779 10.882606 8.483292 7.339633 7.202422 27 C 12.588222 12.072718 9.678478 8.584249 8.376410 28 C 12.910124 12.179149 9.842137 8.843021 8.525785 29 C 11.985290 11.104995 8.839468 7.917175 7.532827 30 C 10.620928 9.802401 7.515900 6.549924 6.205101 31 C 14.307709 13.514884 11.197324 10.235471 9.882672 32 H 1.080469 3.133793 4.463157 4.899209 5.536051 33 H 3.147857 1.079836 2.883740 4.047573 4.417603 34 H 5.199851 5.465462 4.172769 2.767810 2.221938 35 H 7.560438 6.962867 6.334099 5.356715 3.801082 36 H 5.993248 4.922221 2.756510 2.181300 2.207950 37 H 9.261948 9.314086 7.004428 5.732025 5.879291 38 H 11.216927 11.001115 8.601448 7.405143 7.374345 39 H 13.435901 13.013452 10.601834 9.482851 9.313168 40 H 12.418662 11.381285 9.209846 8.389562 7.931406 41 H 9.949247 8.987072 6.786396 5.912697 5.499326 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887881 3.187097 1.093252 2.118675 3.547962 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753382 2.364675 1.342919 0.000000 20 C 2.439972 2.730168 2.352952 1.327761 0.000000 21 C 2.641780 3.734290 4.059672 3.632848 2.647741 22 C 3.128120 4.172702 4.686537 4.607349 3.886696 23 C 4.790083 5.656437 6.386706 6.666203 6.162330 24 C 4.884353 5.635025 6.061660 6.220487 5.790624 25 C 6.137204 6.716021 6.954538 7.133707 6.849797 26 C 7.198868 7.755520 8.104086 8.401479 8.147721 27 C 8.404908 8.860929 9.076035 9.369866 9.204991 28 C 8.695272 9.062488 9.054495 9.247604 9.157020 29 C 7.845642 8.196684 8.046571 8.117275 8.028810 30 C 6.539353 6.989584 6.936495 6.983308 6.796668 31 C 10.057114 10.353628 10.262074 10.457747 10.434393 32 H 5.712758 6.406061 7.117414 6.712065 5.850000 33 H 5.494534 6.094507 5.990039 4.894933 3.895401 34 H 1.081341 2.107192 3.397247 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323707 36 H 3.480816 4.386720 4.374303 3.697522 2.720655 37 H 5.621166 6.436080 7.254291 7.636097 7.173252 38 H 7.241249 7.862666 8.394011 8.766163 8.459461 39 H 9.260080 9.711645 9.997693 10.355012 10.196825 40 H 8.343240 8.613505 8.285556 8.266322 8.245359 41 H 5.996319 6.431468 6.234522 6.137912 5.939547 42 H 4.294286 5.224989 5.239457 4.222168 2.925572 43 H 4.685454 5.878160 6.282431 5.517271 4.194776 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215525 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348448 7.350286 9.046742 9.484212 10.919356 33 H 5.014024 6.459838 8.786260 8.610964 9.787360 34 H 2.967339 3.102822 4.351217 4.743581 6.085902 35 H 4.877105 5.313062 6.774181 6.362232 7.073201 36 H 1.084869 2.121856 4.471041 3.898657 4.925926 37 H 4.931403 3.482236 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447613 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151786 6.481434 6.206899 7.346009 43 H 3.050946 4.061721 6.028474 6.063874 7.327133 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932462 13.255533 13.655721 12.788382 11.412774 33 H 11.072747 12.192588 12.176351 11.025957 9.778846 34 H 7.005828 8.283783 8.744221 8.033574 6.708493 35 H 8.162863 9.021112 8.927812 7.947474 6.962978 36 H 6.255249 7.311953 7.287603 6.188089 4.900801 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622699 9.728041 9.736747 8.631460 7.368807 43 H 8.446374 9.647128 9.872883 8.940245 7.632289 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463370 4.162533 0.000000 34 H 10.136835 5.622690 6.053703 0.000000 35 H 10.050413 8.158385 6.985575 4.186686 0.000000 36 H 8.601272 6.922397 4.898844 3.975926 5.121011 37 H 6.633198 9.729427 9.759391 5.055982 7.586270 38 H 4.580809 11.775661 11.291986 6.888564 8.508588 39 H 2.671459 14.060658 13.174294 9.059501 9.920900 40 H 2.672927 13.270475 11.201629 8.650009 8.128286 41 H 4.597317 10.792741 8.889339 6.311389 6.307651 42 H 11.037778 5.196473 2.577770 4.780638 6.213939 43 H 11.225347 4.789988 3.559158 4.774577 7.292871 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619238 2.249335 0.000000 39 H 8.315930 4.701401 2.453659 0.000000 40 H 6.497809 6.335631 4.948827 4.293529 0.000000 41 H 4.081677 4.784155 4.286893 4.948529 2.479366 42 H 2.505698 7.486132 8.872170 10.704144 8.879277 43 H 3.184680 6.905692 8.509038 10.529510 9.356949 41 42 43 41 H 0.000000 42 H 6.531930 0.000000 43 H 6.980902 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183543 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2436108244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000004 0.000009 -0.000004 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2232 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2227 166. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000638 0.000000164 -0.000000215 2 9 0.000000376 0.000001219 -0.000000165 3 9 0.000000967 -0.000000254 0.000000195 4 8 -0.000000423 -0.000000150 0.000000015 5 1 -0.000000395 -0.000000277 -0.000000253 6 7 0.000000393 -0.000000599 0.000000313 7 7 -0.000000382 -0.000000254 0.000000004 8 7 0.000000155 -0.000000398 0.000000374 9 7 -0.000000028 -0.000000139 -0.000000035 10 7 0.000000022 0.000000067 0.000000014 11 6 -0.000000066 -0.000000335 -0.000000195 12 6 0.000000433 -0.000000508 0.000000105 13 6 0.000000026 -0.000000595 0.000000068 14 6 -0.000000161 0.000000062 0.000000141 15 6 0.000000184 -0.000000045 -0.000000053 16 6 0.000000134 0.000000492 -0.000000091 17 6 0.000000396 0.000000727 -0.000000026 18 6 0.000000816 0.000000860 0.000000116 19 6 0.000000702 0.000000254 0.000000205 20 6 0.000000585 0.000000098 0.000000189 21 6 0.000000022 -0.000000216 0.000000211 22 6 -0.000000268 -0.000000007 -0.000000055 23 6 -0.000000705 0.000000116 -0.000000188 24 6 -0.000000407 0.000000095 -0.000000130 25 6 -0.000000352 0.000000016 -0.000000111 26 6 -0.000000571 0.000000176 -0.000000121 27 6 -0.000000484 0.000000155 -0.000000255 28 6 -0.000000122 0.000000117 -0.000000050 29 6 0.000000132 -0.000000151 0.000000015 30 6 0.000000017 0.000000048 0.000000042 31 6 -0.000000109 0.000000041 -0.000000061 32 1 -0.000000217 -0.000000185 -0.000000039 33 1 0.000000643 -0.000000720 0.000000312 34 1 -0.000000148 0.000000565 -0.000000190 35 1 0.000000960 0.000000916 0.000000029 36 1 0.000000282 -0.000000392 0.000000144 37 1 -0.000000996 0.000000273 -0.000000306 38 1 -0.000000879 0.000000265 -0.000000305 39 1 -0.000000751 0.000000260 -0.000000253 40 1 0.000000426 -0.000000140 0.000000148 41 1 0.000000276 -0.000000156 0.000000115 42 1 0.000000358 -0.000000652 0.000000242 43 1 -0.000000202 -0.000000813 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001219 RMS 0.000000384 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 0.000000064 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= 3.55D-11 DEPred=-4.80D-11 R=-7.39D-01 Trust test=-7.39D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.57113669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83266 0.16734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 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-0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.265046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674419 5.298331 7.287582 2 9 0 -1.138056 7.910587 3.752481 3 9 0 3.818692 9.714056 3.890296 4 8 0 3.131790 5.688419 4.876425 5 1 0 3.392929 5.428575 3.966928 6 7 0 5.362008 7.361402 0.982702 7 7 0 4.546642 5.968699 2.548568 8 7 0 5.013005 7.103283 3.124364 9 7 0 2.002968 7.549958 8.467925 10 7 0 -0.396944 9.351706 15.462533 11 6 0 4.776046 6.175419 1.265681 12 6 0 5.488621 7.918868 2.171545 13 6 0 4.923095 7.276430 4.564228 14 6 0 3.513664 7.003138 5.051567 15 6 0 2.371911 8.053204 4.904682 16 6 0 1.031611 7.535115 4.535059 17 6 0 0.075977 8.370238 4.094187 18 6 0 0.272281 9.802964 4.216037 19 6 0 1.549433 10.217248 4.189915 20 6 0 2.586975 9.407345 4.364590 21 6 0 3.010213 7.632040 6.282842 22 6 0 2.259043 6.940578 7.350211 23 6 0 1.041820 5.497513 8.870142 24 6 0 1.310589 6.747815 9.347474 25 6 0 0.937084 7.290387 10.666671 26 6 0 0.276717 6.508464 11.620257 27 6 0 -0.068635 7.033706 12.852562 28 6 0 0.244923 8.362050 13.155126 29 6 0 0.905558 9.152206 12.211239 30 6 0 1.246211 8.617254 10.980712 31 6 0 -0.110371 8.910293 14.432076 32 1 0 4.511027 5.444719 0.515177 33 1 0 5.902971 8.892657 2.386245 34 1 0 0.828072 6.477930 4.636203 35 1 0 -0.575453 10.420222 4.506593 36 1 0 3.610384 8.438043 6.691617 37 1 0 0.516741 4.688293 9.354599 38 1 0 0.028908 5.475499 11.404436 39 1 0 -0.579932 6.420424 13.585462 40 1 0 1.148369 10.182078 12.446458 41 1 0 1.757898 9.222411 10.243104 42 1 0 5.251697 8.282827 4.804684 43 1 0 5.584098 6.553602 5.049816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218317 0.000000 3 F 5.969764 5.276442 0.000000 4 O 2.844253 4.942961 4.201195 0.000000 5 H 3.741254 5.170706 4.307261 0.981273 0.000000 6 N 7.589867 7.086898 4.046098 4.788927 4.064320 7 N 5.581873 6.126673 4.044483 2.738481 1.906445 8 N 5.633506 6.235529 2.971392 2.934370 2.477742 9 N 2.563391 5.677278 5.379113 4.199814 5.166355 10 N 9.356828 11.821649 12.321508 11.744672 12.724112 11 C 6.830276 6.646171 4.508557 3.997277 3.125304 12 C 6.898491 6.812655 2.994239 4.224444 3.717107 13 C 4.677973 6.148060 2.759695 2.414129 2.472396 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708642 3.696996 2.424992 2.484034 2.968255 16 C 3.604550 2.336849 3.596015 2.817369 3.214982 17 C 4.710562 1.342356 3.981875 4.140295 4.435285 18 C 5.629573 2.405208 3.562448 5.053947 5.379199 19 C 5.814370 3.568562 2.343610 4.846178 5.136107 20 C 5.124512 4.060889 1.355047 3.793311 4.079008 21 C 2.870547 4.867079 3.273027 2.402177 3.219502 22 C 1.744328 5.042307 4.700606 2.906752 3.875365 23 C 1.715912 6.063435 7.091483 4.511563 5.438196 24 C 2.544903 6.217061 6.698504 4.942608 5.918345 25 C 3.991265 7.245473 7.752231 6.396092 7.374556 26 C 4.710633 8.115998 9.087007 7.369070 8.333689 27 C 6.084305 9.204567 10.130044 8.698924 9.670231 28 C 6.771846 9.514525 10.021817 9.166199 10.145846 29 C 6.299674 8.790254 8.834032 8.411506 9.381956 30 C 4.983756 7.644046 7.621983 7.028215 7.998077 31 C 8.202167 10.775402 11.278860 10.592570 11.572156 32 H 7.343925 6.962239 5.486164 4.580629 3.628359 33 H 7.404250 7.239276 2.698349 4.914018 4.560562 34 H 3.022841 2.588267 4.469083 2.447070 2.850889 35 H 6.247366 2.680201 4.492994 6.022490 6.399675 36 H 3.736431 5.609315 3.085288 3.329325 4.065478 37 H 2.446410 6.671226 8.125256 5.281361 6.152030 38 H 4.437069 8.114423 9.422851 7.231054 8.163049 39 H 6.782660 9.960904 11.144153 9.495264 10.453879 40 H 7.123322 9.272144 8.975388 9.023987 9.976787 41 H 4.913297 7.227422 6.696772 6.570992 7.513781 42 H 5.279102 6.486497 2.222167 3.351135 3.507650 43 H 4.676419 6.979386 3.801265 2.606227 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206538 6.633961 6.149266 0.000000 10 N 15.709626 14.235669 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839110 15.440183 12 C 1.319146 2.198325 1.341363 7.206266 14.606275 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483346 2.898639 2.443801 3.775277 11.366479 15 C 4.980080 3.824381 3.323741 3.617468 10.991855 16 C 5.603727 4.330733 4.245943 4.051072 11.169175 17 C 6.216206 5.305013 5.188446 4.849302 11.420430 18 C 6.505459 5.979314 5.563675 5.113693 11.275424 19 C 5.742630 5.452288 4.777918 5.061768 11.472117 20 C 4.829478 4.354597 3.568260 4.541839 11.492224 21 C 5.804797 4.367164 3.777134 2.407460 9.941463 22 C 7.095820 5.406795 5.046638 1.298538 8.870038 23 C 9.184216 7.243486 7.166783 2.301763 7.770744 24 C 9.314499 7.569952 7.249919 1.377109 6.862206 25 C 10.647265 8.982169 8.575227 2.457228 5.387853 26 C 11.821390 10.040873 9.745071 3.741904 4.827104 27 C 13.057291 11.340516 10.975688 4.876792 3.506118 28 C 13.242120 11.693245 11.177445 5.071496 2.591436 29 C 12.212574 10.805527 10.180397 4.217097 3.508166 30 C 10.884721 9.434444 8.843248 2.833003 4.829710 31 C 14.602453 13.098034 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348448 14.522017 34 H 5.889412 4.294799 4.493371 4.148700 11.268038 35 H 7.551665 7.062986 6.644057 5.529811 11.009369 36 H 6.067871 4.913155 4.058845 2.554946 9.686198 37 H 10.035476 8.012590 8.053843 3.344276 7.738805 38 H 11.857956 9.953871 9.800535 4.101632 5.628009 39 H 13.965015 12.177801 11.881995 5.842637 3.485584 40 H 12.535098 11.281358 10.550631 4.846352 3.489157 41 H 10.109798 8.807362 8.109432 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109476 43 H 4.152502 2.770319 2.082225 5.049820 12.329920 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610200 1.516141 0.000000 15 C 4.748503 4.147525 2.688462 1.558145 0.000000 16 C 5.153485 5.059486 3.900182 2.590438 1.483726 17 C 5.908327 5.761683 4.991183 3.821418 2.455346 18 C 6.492117 5.911003 5.304213 4.363909 2.818570 19 C 5.941259 4.987340 4.491116 3.864085 2.422901 20 C 4.984037 3.929957 3.168298 2.666628 1.473652 21 C 5.514692 4.809110 2.595999 1.471401 1.576114 22 C 6.628898 6.181085 3.869325 2.619495 2.689105 23 C 8.498932 8.396917 6.063806 4.791496 4.901589 24 C 8.812061 8.385778 6.017398 4.834619 4.750668 25 C 10.215645 9.658087 7.288916 6.184712 5.986746 26 C 11.294783 10.882616 8.483286 7.339633 7.202430 27 C 12.588225 12.072727 9.678469 8.584248 8.376421 28 C 12.910126 12.179155 9.842123 8.843018 8.525801 29 C 11.985290 11.105001 8.839452 7.917172 7.532846 30 C 10.620929 9.802408 7.515887 6.549922 6.205118 31 C 14.307710 13.514890 11.197308 10.235468 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536043 33 H 3.147857 1.079836 2.883740 4.047593 4.417645 34 H 5.199850 5.465488 4.172769 2.767811 2.221938 35 H 7.560451 6.962917 6.334097 5.356710 3.801079 36 H 5.993248 4.922232 2.756509 2.181300 2.207952 37 H 9.261956 9.314100 7.004432 5.732027 5.879289 38 H 11.216932 11.001127 8.601446 7.405143 7.374349 39 H 13.435905 13.013461 10.601826 9.482850 9.313178 40 H 12.418661 11.381289 9.209827 8.389559 7.931428 41 H 9.949247 8.987079 6.786380 5.912694 5.499346 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887885 3.187085 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451236 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439971 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734286 4.059663 3.632840 2.647740 22 C 3.128122 4.172697 4.686526 4.607340 3.886696 23 C 4.790081 5.656426 6.386689 6.666191 6.162328 24 C 4.884364 5.635029 6.061656 6.220485 5.790630 25 C 6.137222 6.716035 6.954544 7.133712 6.849808 26 C 7.198882 7.755529 8.104087 8.401480 8.147729 27 C 8.404927 8.860946 9.076044 9.369874 9.205003 28 C 8.695300 9.062517 9.054518 9.247622 9.157039 29 C 7.845675 8.196719 8.046601 8.117298 8.028832 30 C 6.539382 6.989613 6.936518 6.983326 6.796687 31 C 10.057146 10.353663 10.262102 10.457769 10.434414 32 H 5.712753 6.406063 7.117417 6.712062 5.849989 33 H 5.494585 6.094575 5.990113 4.895003 3.895457 34 H 1.081341 2.107192 3.397248 3.834323 3.427679 35 H 3.302621 2.190177 1.088157 2.157921 3.323708 36 H 3.480817 4.386715 4.374292 3.697513 2.720655 37 H 5.621161 6.436064 7.254270 7.636082 7.173249 38 H 7.241254 7.862663 8.394001 8.766156 8.459464 39 H 9.260097 9.711658 9.997698 10.355017 10.196836 40 H 8.343278 8.613549 8.285596 8.266354 8.245386 41 H 5.996352 6.431504 6.234552 6.137936 5.939570 42 H 4.294287 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125240 3.772143 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014047 6.459859 8.786280 8.610983 9.787377 34 H 2.967344 3.102831 4.351224 4.743599 6.085928 35 H 4.877092 5.313046 6.774156 6.362221 7.073202 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206894 7.346000 43 H 3.050945 4.061719 6.028475 6.063865 7.327117 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072763 12.192603 12.176364 11.025969 9.778861 34 H 7.005850 8.283811 8.744256 8.033612 6.708528 35 H 8.162858 9.021117 8.927833 7.947504 6.963000 36 H 6.255245 7.311948 7.287595 6.188080 4.900792 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728030 9.736731 8.631442 7.368791 43 H 8.446362 9.647110 9.872858 8.940216 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463381 4.162533 0.000000 34 H 10.136873 5.622681 6.053744 0.000000 35 H 10.050442 8.158389 6.985650 4.186687 0.000000 36 H 8.601263 6.922396 4.898863 3.975931 5.120995 37 H 6.633199 9.729433 9.759410 5.055985 7.586241 38 H 4.580809 11.775665 11.292003 6.888578 8.508570 39 H 2.671459 14.060662 13.174309 9.059526 9.920900 40 H 2.672927 13.270475 11.201640 8.650052 8.128329 41 H 4.597317 10.792741 8.889353 6.311426 6.307680 42 H 11.037760 5.196472 2.577770 4.780638 6.213935 43 H 11.225318 4.789995 3.559138 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619236 2.249334 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497797 6.335631 4.948827 4.293529 0.000000 41 H 4.081666 4.784155 4.286893 4.948529 2.479366 42 H 2.505697 7.486134 8.872167 10.704135 8.879255 43 H 3.184678 6.905696 8.509033 10.529494 9.356914 41 42 43 41 H 0.000000 42 H 6.531911 0.000000 43 H 6.980873 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429250610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000008 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2413 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3240 1792. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 0.000000091 -0.000000214 2 9 0.000000280 0.000001156 -0.000000153 3 9 0.000000491 -0.000000275 0.000000386 4 8 -0.000000442 -0.000000097 -0.000000193 5 1 -0.000000442 -0.000000075 0.000000006 6 7 0.000000092 -0.000000300 -0.000000108 7 7 0.000000187 -0.000000250 0.000000082 8 7 0.000000048 -0.000000688 -0.000000013 9 7 -0.000000188 -0.000000051 -0.000000060 10 7 -0.000000056 0.000000038 -0.000000135 11 6 -0.000000124 -0.000000375 0.000000257 12 6 0.000000258 -0.000000602 0.000000529 13 6 0.000000107 -0.000000579 0.000000079 14 6 0.000000027 -0.000000423 0.000000003 15 6 0.000000283 0.000000332 0.000000036 16 6 0.000000063 0.000000500 -0.000000044 17 6 0.000000326 0.000000919 -0.000000081 18 6 0.000000595 0.000000468 -0.000000007 19 6 0.000001115 0.000000606 0.000000169 20 6 0.000000957 -0.000000028 0.000000082 21 6 0.000000122 -0.000000216 0.000000074 22 6 -0.000000215 -0.000000070 -0.000000032 23 6 -0.000000680 0.000000171 -0.000000214 24 6 -0.000000361 0.000000086 -0.000000119 25 6 -0.000000265 0.000000084 -0.000000089 26 6 -0.000000555 0.000000159 -0.000000265 27 6 -0.000000542 0.000000031 -0.000000172 28 6 -0.000000169 0.000000009 -0.000000144 29 6 0.000000160 0.000000073 -0.000000068 30 6 0.000000079 -0.000000139 -0.000000026 31 6 -0.000000109 0.000000202 0.000000316 32 1 -0.000000222 -0.000000164 -0.000000054 33 1 0.000000623 -0.000000645 0.000000301 34 1 -0.000000190 0.000000510 -0.000000135 35 1 0.000000933 0.000000984 0.000000042 36 1 0.000000218 -0.000000394 0.000000132 37 1 -0.000000937 0.000000257 -0.000000321 38 1 -0.000000828 0.000000237 -0.000000268 39 1 -0.000000717 0.000000248 -0.000000212 40 1 0.000000356 -0.000000095 0.000000144 41 1 0.000000231 -0.000000131 0.000000101 42 1 0.000000293 -0.000000758 0.000000233 43 1 -0.000000197 -0.000000806 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001156 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000100 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= -3.46D-11 DEPred=-2.27D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.83064474D-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: 0.35839 0.64161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 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0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.005542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674442 5.298322 7.287589 2 9 0 -1.138049 7.910602 3.752497 3 9 0 3.818707 9.714058 3.890313 4 8 0 3.131790 5.688418 4.876422 5 1 0 3.392931 5.428572 3.966926 6 7 0 5.361970 7.361408 0.982691 7 7 0 4.546646 5.968688 2.548564 8 7 0 5.013000 7.103278 3.124357 9 7 0 2.002976 7.549954 8.467926 10 7 0 -0.396980 9.351715 15.462517 11 6 0 4.776029 6.175415 1.265674 12 6 0 5.488590 7.918873 2.171533 13 6 0 4.923100 7.276421 4.564221 14 6 0 3.513671 7.003133 5.051567 15 6 0 2.371921 8.053206 4.904691 16 6 0 1.031618 7.535123 4.535072 17 6 0 0.075987 8.370250 4.094200 18 6 0 0.272296 9.802974 4.216048 19 6 0 1.549449 10.217255 4.189926 20 6 0 2.586988 9.407348 4.364603 21 6 0 3.010228 7.632034 6.282846 22 6 0 2.259058 6.940572 7.350215 23 6 0 1.041839 5.497505 8.870148 24 6 0 1.310600 6.747810 9.347476 25 6 0 0.937087 7.290385 10.666670 26 6 0 0.276724 6.508460 11.620258 27 6 0 -0.068637 7.033705 12.852559 28 6 0 0.244907 8.362054 13.155117 29 6 0 0.905539 9.152211 12.211229 30 6 0 1.246201 8.617256 10.980706 31 6 0 -0.110397 8.910300 14.432063 32 1 0 4.511010 5.444713 0.515172 33 1 0 5.902928 8.892667 2.386230 34 1 0 0.828074 6.477939 4.636218 35 1 0 -0.575436 10.420236 4.506604 36 1 0 3.610403 8.438033 6.691621 37 1 0 0.516763 4.688284 9.354606 38 1 0 0.028925 5.475492 11.404441 39 1 0 -0.579931 6.420421 13.585460 40 1 0 1.148339 10.182086 12.446444 41 1 0 1.757885 9.222414 10.243097 42 1 0 5.251708 8.282816 4.804679 43 1 0 5.584103 6.553590 5.049803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218332 0.000000 3 F 5.969764 5.276445 0.000000 4 O 2.844251 4.942958 4.201196 0.000000 5 H 3.741253 5.170709 4.307266 0.981273 0.000000 6 N 7.589857 7.086867 4.046096 4.788918 4.064312 7 N 5.581873 6.126682 4.044500 2.738483 1.906445 8 N 5.633501 6.235522 2.971397 2.934367 2.477738 9 N 2.563391 5.677269 5.379105 4.199815 5.166356 10 N 9.356828 11.821614 12.321494 11.744674 12.724114 11 C 6.830270 6.646163 4.508568 3.997272 3.125299 12 C 6.898481 6.812625 2.994228 4.224436 3.717099 13 C 4.677968 6.148058 2.759694 2.414129 2.472393 14 C 3.359901 4.914223 2.964907 1.380213 1.915795 15 C 3.708647 3.696995 2.424991 2.484034 2.968260 16 C 3.604560 2.336849 3.596017 2.817368 3.214988 17 C 4.710577 1.342356 3.981877 4.140293 4.435288 18 C 5.629588 2.405208 3.562448 5.053946 5.379202 19 C 5.814382 3.568563 2.343610 4.846179 5.136111 20 C 5.124518 4.060889 1.355048 3.793311 4.079013 21 C 2.870547 4.867080 3.273023 2.402177 3.219502 22 C 1.744329 5.042308 4.700602 2.906752 3.875366 23 C 1.715912 6.063440 7.091479 4.511562 5.438196 24 C 2.544903 6.217055 6.698497 4.942608 5.918345 25 C 3.991265 7.245458 7.752222 6.396092 7.374557 26 C 4.710633 8.115987 9.086999 7.369070 8.333690 27 C 6.084305 9.204549 10.130034 8.698925 9.670231 28 C 6.771846 9.514497 10.021804 9.166200 10.145848 29 C 6.299675 8.790222 8.834017 8.411508 9.381958 30 C 4.983756 7.644018 7.621970 7.028217 7.998079 31 C 8.202167 10.775370 11.278847 10.592572 11.572158 32 H 7.343921 6.962237 5.486179 4.580626 3.628356 33 H 7.404237 7.239233 2.698319 4.914008 4.560552 34 H 3.022847 2.588267 4.469086 2.447069 2.850897 35 H 6.247386 2.680200 4.492994 6.022491 6.399679 36 H 3.736430 5.609317 3.085281 3.329325 4.065478 37 H 2.446410 6.671234 8.125253 5.281360 6.152029 38 H 4.437069 8.114422 9.422845 7.231054 8.163048 39 H 6.782660 9.960889 11.144144 9.495265 10.453879 40 H 7.123322 9.272105 8.975372 9.023989 9.976789 41 H 4.913297 7.227391 6.696758 6.570993 7.513783 42 H 5.279098 6.486495 2.222163 3.351135 3.507648 43 H 4.676412 6.979385 3.801263 2.606228 2.690636 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206530 6.633966 6.149268 0.000000 10 N 15.709621 14.235676 13.658460 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206259 14.606273 13 C 3.609320 2.432027 1.453021 4.882710 12.303778 14 C 4.483339 2.898644 2.443800 3.775277 11.366481 15 C 4.980067 3.824393 3.323741 3.617461 10.991843 16 C 5.603707 4.330745 4.245941 4.051062 11.169152 17 C 6.216178 5.305024 5.188441 4.849295 11.420403 18 C 6.505430 5.979324 5.563670 5.113690 11.275399 19 C 5.742607 5.452300 4.777916 5.061765 11.472098 20 C 4.829464 4.354611 3.568261 4.541833 11.492208 21 C 5.804789 4.367169 3.777133 2.407461 9.941464 22 C 7.095811 5.406798 5.046637 1.298538 8.870038 23 C 9.184206 7.243487 7.166780 2.301763 7.770744 24 C 9.314491 7.569956 7.249920 1.377109 6.862206 25 C 10.647257 8.982173 8.575230 2.457228 5.387853 26 C 11.821382 10.040877 9.745073 3.741904 4.827104 27 C 13.057283 11.340520 10.975691 4.876792 3.506118 28 C 13.242114 11.693251 11.177450 5.071496 2.591436 29 C 12.212568 10.805534 10.180403 4.217098 3.508166 30 C 10.884715 9.434451 8.843253 2.833003 4.829710 31 C 14.602448 13.098041 12.545068 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348437 14.522012 34 H 5.889396 4.294812 4.493371 4.148687 11.268012 35 H 7.551634 7.062996 6.644053 5.529811 11.009342 36 H 6.067866 4.913159 4.058845 2.554949 9.686204 37 H 10.035466 8.012589 8.053840 3.344276 7.738805 38 H 11.857947 9.953873 9.800534 4.101632 5.628009 39 H 13.965007 12.177804 11.881997 5.842637 3.485584 40 H 12.535093 11.281367 10.550639 4.846352 3.489158 41 H 10.109792 8.807369 8.109437 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950831 12.109489 43 H 4.152507 2.770311 2.082224 5.049829 12.329942 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610192 1.516141 0.000000 15 C 4.748503 4.147509 2.688463 1.558146 0.000000 16 C 5.153483 5.059465 3.900181 2.590438 1.483725 17 C 5.908321 5.761655 4.991182 3.821418 2.455346 18 C 6.492111 5.910973 5.304213 4.363910 2.818570 19 C 5.941257 4.987314 4.491116 3.864087 2.422902 20 C 4.984039 3.929937 3.168299 2.666629 1.473652 21 C 5.514690 4.809101 2.596000 1.471400 1.576113 22 C 6.628895 6.181076 3.869325 2.619494 2.689104 23 C 8.498927 8.396908 6.063806 4.791495 4.901589 24 C 8.812058 8.385771 6.017401 4.834619 4.750663 25 C 10.215643 9.658081 7.288921 6.184713 5.986739 26 C 11.294780 10.882610 8.483291 7.339633 7.202424 27 C 12.588223 12.072722 9.678476 8.584249 8.376413 28 C 12.910124 12.179152 9.842133 8.843020 8.525790 29 C 11.985290 11.104998 8.839463 7.917174 7.532833 30 C 10.620928 9.802404 7.515897 6.549923 6.205107 31 C 14.307710 13.514888 11.197319 10.235470 9.882678 32 H 1.080469 3.133793 4.463157 4.899208 5.536047 33 H 3.147857 1.079836 2.883740 4.047581 4.417619 34 H 5.199849 5.465471 4.172769 2.767811 2.221938 35 H 7.560444 6.962886 6.334098 5.356713 3.801081 36 H 5.993248 4.922226 2.756510 2.181300 2.207951 37 H 9.261950 9.314091 7.004430 5.732026 5.879290 38 H 11.216928 11.001120 8.601447 7.405143 7.374346 39 H 13.435902 13.013456 10.601832 9.482850 9.313171 40 H 12.418662 11.381288 9.209840 8.389561 7.931413 41 H 9.949247 8.987076 6.786391 5.912696 5.499333 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887882 3.187093 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734288 4.059668 3.632844 2.647741 22 C 3.128120 4.172699 4.686531 4.607345 3.886696 23 C 4.790081 5.656431 6.386697 6.666197 6.162329 24 C 4.884356 5.635024 6.061655 6.220484 5.790625 25 C 6.137209 6.716023 6.954536 7.133706 6.849800 26 C 7.198872 7.755521 8.104083 8.401477 8.147723 27 C 8.404914 8.860932 9.076035 9.369866 9.204994 28 C 8.695281 9.062495 9.054499 9.247608 9.157026 29 C 7.845652 8.196693 8.046577 8.117280 8.028817 30 C 6.539362 6.989591 6.936498 6.983312 6.796674 31 C 10.057124 10.353637 10.262080 10.457752 10.434400 32 H 5.712756 6.406062 7.117417 6.712065 5.849996 33 H 5.494553 6.094533 5.990068 4.894960 3.895423 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374298 3.697518 2.720655 37 H 5.621163 6.436072 7.254281 7.636090 7.173250 38 H 7.241250 7.862662 8.394005 8.766158 8.459462 39 H 9.260085 9.711647 9.997691 10.355011 10.196829 40 H 8.343252 8.613517 8.285565 8.266330 8.245368 41 H 5.996330 6.431477 6.234528 6.137917 5.939554 42 H 4.294286 5.224989 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350286 9.046743 9.484212 10.919356 33 H 5.014033 6.459846 8.786268 8.610972 9.787368 34 H 2.967342 3.102826 4.351220 4.743587 6.085911 35 H 4.877099 5.313054 6.774169 6.362224 7.073197 36 H 1.084869 2.121855 4.471041 3.898656 4.925924 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925268 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762740 4.151786 6.481435 6.206898 7.346007 43 H 3.050946 4.061721 6.028475 6.063872 7.327129 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932462 13.255534 13.655721 12.788382 11.412774 33 H 11.072754 12.192595 12.176358 11.025963 9.778853 34 H 7.005835 8.283793 8.744233 8.033587 6.708505 35 H 8.162857 9.021109 8.927814 7.947479 6.962980 36 H 6.255248 7.311951 7.287600 6.188086 4.900798 37 H 2.916134 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622698 9.728038 9.736743 8.631455 7.368802 43 H 8.446371 9.647123 9.872876 8.940236 7.632281 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136848 5.622685 6.053718 0.000000 35 H 10.050418 8.158388 6.985604 4.186687 0.000000 36 H 8.601269 6.922397 4.898852 3.975928 5.121003 37 H 6.633199 9.729428 9.759399 5.055983 7.586257 38 H 4.580810 11.775661 11.291993 6.888569 8.508578 39 H 2.671459 14.060658 13.174301 9.059510 9.920895 40 H 2.672927 13.270475 11.201635 8.650024 8.128295 41 H 4.597318 10.792740 8.889346 6.311401 6.307655 42 H 11.037773 5.196473 2.577770 4.780638 6.213937 43 H 11.225338 4.789991 3.559150 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249335 0.000000 39 H 8.315929 4.701401 2.453659 0.000000 40 H 6.497805 6.335631 4.948827 4.293529 0.000000 41 H 4.081674 4.784155 4.286893 4.948529 2.479366 42 H 2.505699 7.486134 8.872169 10.704142 8.879270 43 H 3.184680 6.905695 8.509037 10.529505 9.356938 41 42 43 41 H 0.000000 42 H 6.531925 0.000000 43 H 6.980893 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183540 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434403098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 762 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3324 321. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000667 0.000000123 -0.000000217 2 9 0.000000254 0.000001154 -0.000000189 3 9 0.000000949 -0.000000186 0.000000184 4 8 -0.000000413 -0.000000108 -0.000000041 5 1 -0.000000412 -0.000000148 -0.000000152 6 7 0.000000380 -0.000000515 0.000000311 7 7 -0.000000377 -0.000000379 -0.000000012 8 7 0.000000115 -0.000000427 0.000000169 9 7 -0.000000078 -0.000000106 -0.000000009 10 7 0.000000013 0.000000054 -0.000000019 11 6 -0.000000020 -0.000000247 -0.000000024 12 6 0.000000420 -0.000000559 0.000000059 13 6 -0.000000008 -0.000000620 0.000000207 14 6 -0.000000113 -0.000000168 0.000000059 15 6 0.000000221 -0.000000012 0.000000054 16 6 0.000000094 0.000000519 -0.000000095 17 6 0.000000512 0.000000831 -0.000000025 18 6 0.000000821 0.000000778 0.000000078 19 6 0.000000735 0.000000346 0.000000159 20 6 0.000000505 0.000000041 0.000000244 21 6 0.000000079 -0.000000200 0.000000050 22 6 -0.000000228 -0.000000044 -0.000000052 23 6 -0.000000714 0.000000163 -0.000000222 24 6 -0.000000379 0.000000081 -0.000000118 25 6 -0.000000318 0.000000056 -0.000000100 26 6 -0.000000590 0.000000183 -0.000000201 27 6 -0.000000514 0.000000145 -0.000000191 28 6 -0.000000136 0.000000058 -0.000000073 29 6 0.000000147 -0.000000058 0.000000027 30 6 0.000000045 -0.000000057 0.000000025 31 6 -0.000000106 0.000000083 0.000000006 32 1 -0.000000223 -0.000000166 -0.000000006 33 1 0.000000654 -0.000000732 0.000000334 34 1 -0.000000163 0.000000568 -0.000000177 35 1 0.000000978 0.000000918 0.000000046 36 1 0.000000253 -0.000000381 0.000000150 37 1 -0.000000966 0.000000272 -0.000000318 38 1 -0.000000868 0.000000257 -0.000000291 39 1 -0.000000728 0.000000260 -0.000000247 40 1 0.000000408 -0.000000137 0.000000148 41 1 0.000000259 -0.000000143 0.000000106 42 1 0.000000339 -0.000000674 0.000000236 43 1 -0.000000163 -0.000000824 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001154 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000051 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= -9.09D-12 DEPred=-4.01D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.25066026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77023 0.22977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 -0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 -0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 -0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 -0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 -0.00000 0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 0.00000 -0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 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0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 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 0.000011 0.000004 NO Predicted change in Energy=-9.254289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674426 5.298328 7.287584 2 9 0 -1.138052 7.910598 3.752484 3 9 0 3.818701 9.714057 3.890305 4 8 0 3.131787 5.688418 4.876423 5 1 0 3.392927 5.428574 3.966927 6 7 0 5.361994 7.361403 0.982699 7 7 0 4.546642 5.968694 2.548567 8 7 0 5.013003 7.103279 3.124363 9 7 0 2.002969 7.549956 8.467925 10 7 0 -0.396957 9.351708 15.462528 11 6 0 4.776040 6.175416 1.265679 12 6 0 5.488610 7.918868 2.171542 13 6 0 4.923097 7.276424 4.564226 14 6 0 3.513666 7.003135 5.051567 15 6 0 2.371915 8.053206 4.904686 16 6 0 1.031613 7.535121 4.535063 17 6 0 0.075982 8.370247 4.094190 18 6 0 0.272290 9.802971 4.216039 19 6 0 1.549443 10.217253 4.189918 20 6 0 2.586982 9.407347 4.364596 21 6 0 3.010218 7.632037 6.282844 22 6 0 2.259047 6.940576 7.350212 23 6 0 1.041825 5.497510 8.870144 24 6 0 1.310592 6.747813 9.347475 25 6 0 0.937085 7.290386 10.666671 26 6 0 0.276729 6.508459 11.620261 27 6 0 -0.068627 7.033702 12.852565 28 6 0 0.244917 8.362051 13.155123 29 6 0 0.905542 9.152211 12.211232 30 6 0 1.246198 8.617258 10.980706 31 6 0 -0.110380 8.910295 14.432072 32 1 0 4.511020 5.444716 0.515175 33 1 0 5.902956 8.892658 2.386241 34 1 0 0.828071 6.477936 4.636208 35 1 0 -0.575443 10.420232 4.506594 36 1 0 3.610391 8.438038 6.691619 37 1 0 0.516748 4.688290 9.354601 38 1 0 0.028931 5.475490 11.404444 39 1 0 -0.579915 6.420417 13.585468 40 1 0 1.148342 10.182086 12.446447 41 1 0 1.757877 9.222417 10.243095 42 1 0 5.251702 8.282820 4.804683 43 1 0 5.584098 6.553594 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942959 4.201195 0.000000 5 H 3.741253 5.170707 4.307264 0.981273 0.000000 6 N 7.589863 7.086884 4.046098 4.788923 4.064316 7 N 5.581873 6.126676 4.044491 2.738482 1.906445 8 N 5.633503 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677276 5.379109 4.199814 5.166356 10 N 9.356828 11.821639 12.321502 11.744673 12.724113 11 C 6.830273 6.646167 4.508563 3.997275 3.125302 12 C 6.898487 6.812642 2.994235 4.224441 3.717104 13 C 4.677970 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968258 16 C 3.604556 2.336849 3.596016 2.817369 3.214984 17 C 4.710570 1.342356 3.981876 4.140294 4.435286 18 C 5.629581 2.405208 3.562448 5.053947 5.379200 19 C 5.814377 3.568562 2.343610 4.846178 5.136109 20 C 5.124515 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875365 23 C 1.715912 6.063440 7.091481 4.511563 5.438196 24 C 2.544903 6.217061 6.698501 4.942608 5.918345 25 C 3.991265 7.245470 7.752227 6.396092 7.374556 26 C 4.710633 8.116004 9.087004 7.369069 8.333689 27 C 6.084305 9.204569 10.130040 8.698924 9.670230 28 C 6.771846 9.514517 10.021811 9.166199 10.145847 29 C 6.299675 8.790239 8.834024 8.411507 9.381957 30 C 4.983756 7.644031 7.621976 7.028216 7.998078 31 C 8.202167 10.775393 11.278854 10.592571 11.572157 32 H 7.343924 6.962238 5.486171 4.580628 3.628357 33 H 7.404244 7.239258 2.698337 4.914014 4.560558 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247377 2.680200 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281360 6.152029 38 H 4.437069 8.114438 9.422849 7.231053 8.163047 39 H 6.782660 9.960911 11.144150 9.495263 10.453878 40 H 7.123322 9.272122 8.975379 9.023988 9.976788 41 H 4.913297 7.227400 6.696764 6.570993 7.513783 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149267 0.000000 10 N 15.709624 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606274 13 C 3.609320 2.432028 1.453021 4.882707 12.303770 14 C 4.483343 2.898641 2.443800 3.775277 11.366480 15 C 4.980075 3.824386 3.323742 3.617465 10.991851 16 C 5.603719 4.330738 4.245942 4.051068 11.169167 17 C 6.216194 5.305018 5.188444 4.849300 11.420422 18 C 6.505446 5.979318 5.563673 5.113694 11.275418 19 C 5.742620 5.452293 4.777917 5.061768 11.472112 20 C 4.829473 4.354603 3.568261 4.541837 11.492219 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243486 7.166781 2.301763 7.770744 24 C 9.314495 7.569953 7.249919 1.377109 6.862206 25 C 10.647261 8.982170 8.575228 2.457228 5.387853 26 C 11.821386 10.040874 9.745070 3.741904 4.827104 27 C 13.057287 11.340517 10.975688 4.876792 3.506118 28 C 13.242118 11.693247 11.177446 5.071496 2.591436 29 C 12.212572 10.805530 10.180400 4.217098 3.508166 30 C 10.884718 9.434447 8.843251 2.833003 4.829710 31 C 14.602451 13.098037 12.545065 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348443 14.522015 34 H 5.889406 4.294805 4.493372 4.148695 11.268028 35 H 7.551651 7.062990 6.644055 5.529814 11.009364 36 H 6.067868 4.913157 4.058845 2.554947 9.686200 37 H 10.035471 8.012589 8.053841 3.344276 7.738805 38 H 11.857951 9.953870 9.800532 4.101632 5.628009 39 H 13.965011 12.177801 11.881993 5.842637 3.485584 40 H 12.535096 11.281363 10.550635 4.846352 3.489158 41 H 10.109796 8.807366 8.109436 2.451209 5.648230 42 H 3.933032 3.307923 2.066827 4.950827 12.109480 43 H 4.152504 2.770316 2.082224 5.049823 12.329928 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748503 4.147519 2.688463 1.558145 0.000000 16 C 5.153484 5.059478 3.900182 2.590438 1.483725 17 C 5.908324 5.761671 4.991182 3.821418 2.455346 18 C 6.492114 5.910990 5.304213 4.363909 2.818570 19 C 5.941258 4.987329 4.491116 3.864086 2.422902 20 C 4.984038 3.929949 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471400 1.576114 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791496 4.901589 24 C 8.812059 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288917 6.184712 5.986744 26 C 11.294781 10.882612 8.483285 7.339632 7.202430 27 C 12.588223 12.072723 9.678469 8.584248 8.376420 28 C 12.910125 12.179154 9.842126 8.843019 8.525797 29 C 11.985290 11.105000 8.839458 7.917173 7.532840 30 C 10.620929 9.802407 7.515892 6.549923 6.205112 31 C 14.307710 13.514889 11.197312 10.235469 9.882686 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199850 5.465482 4.172769 2.767811 2.221938 35 H 7.560447 6.962904 6.334098 5.356712 3.801080 36 H 5.993248 4.922229 2.756509 2.181300 2.207951 37 H 9.261953 9.314096 7.004430 5.732026 5.879290 38 H 11.216929 11.001122 8.601442 7.405142 7.374351 39 H 13.435903 13.013457 10.601825 9.482849 9.313178 40 H 12.418662 11.381290 9.209834 8.389560 7.931420 41 H 9.949248 8.987079 6.786388 5.912695 5.499338 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647740 22 C 3.128121 4.172699 4.686529 4.607343 3.886696 23 C 4.790082 5.656431 6.386695 6.666195 6.162329 24 C 4.884362 5.635029 6.061658 6.220487 5.790628 25 C 6.137218 6.716033 6.954544 7.133712 6.849805 26 C 7.198883 7.755533 8.104094 8.401485 8.147730 27 C 8.404926 8.860948 9.076049 9.369877 9.205002 28 C 8.695294 9.062511 9.054514 9.247619 9.157034 29 C 7.845664 8.196707 8.046590 8.117290 8.028825 30 C 6.539372 6.989601 6.936508 6.983319 6.796680 31 C 10.057138 10.353656 10.262097 10.457765 10.434409 32 H 5.712754 6.406062 7.117416 6.712063 5.849992 33 H 5.494572 6.094557 5.990094 4.894985 3.895443 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621163 6.436070 7.254278 7.636088 7.173250 38 H 7.241260 7.862674 8.394015 8.766165 8.459468 39 H 9.260099 9.711663 9.997707 10.355022 10.196837 40 H 8.343263 8.613531 8.285579 8.266340 8.245376 41 H 5.996337 6.431485 6.234535 6.137922 5.939560 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046745 9.484214 10.919357 33 H 5.014041 6.459853 8.786274 8.610978 9.787373 34 H 2.967343 3.102829 4.351223 4.743595 6.085921 35 H 4.877096 5.313051 6.774166 6.362226 7.073205 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762739 4.151785 6.481433 6.206895 7.346001 43 H 3.050945 4.061719 6.028473 6.063866 7.327120 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072757 12.192598 12.176361 11.025967 9.778858 34 H 7.005848 8.283807 8.744248 8.033600 6.708516 35 H 8.162869 9.021124 8.927831 7.947493 6.962990 36 H 6.255245 7.311948 7.287597 6.188083 4.900795 37 H 2.916135 4.251984 5.292861 5.313952 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622691 9.728031 9.736735 8.631448 7.368797 43 H 8.446360 9.647111 9.872863 8.940225 7.632273 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136864 5.622683 6.053734 0.000000 35 H 10.050438 8.158388 6.985631 4.186687 0.000000 36 H 8.601266 6.922396 4.898858 3.975930 5.121000 37 H 6.633199 9.729431 9.759405 5.055985 7.586252 38 H 4.580810 11.775663 11.291997 6.888581 8.508589 39 H 2.671459 14.060660 13.174304 9.059525 9.920913 40 H 2.672927 13.270475 11.201639 8.650036 8.128310 41 H 4.597318 10.792741 8.889352 6.311410 6.307662 42 H 11.037765 5.196472 2.577770 4.780638 6.213937 43 H 11.225325 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619235 2.249335 0.000000 39 H 8.315926 4.701401 2.453659 0.000000 40 H 6.497802 6.335630 4.948827 4.293529 0.000000 41 H 4.081672 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872163 10.704134 8.879263 43 H 3.184679 6.905693 8.509027 10.529493 9.356927 41 42 43 41 H 0.000000 42 H 6.531920 0.000000 43 H 6.980886 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430629093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000011 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 762 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3324 321. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000651 0.000000103 -0.000000194 2 9 0.000000262 0.000001160 -0.000000161 3 9 0.000000750 -0.000000237 0.000000269 4 8 -0.000000418 -0.000000093 -0.000000103 5 1 -0.000000427 -0.000000109 -0.000000071 6 7 0.000000208 -0.000000381 0.000000128 7 7 -0.000000079 -0.000000363 0.000000041 8 7 0.000000101 -0.000000535 0.000000098 9 7 -0.000000136 -0.000000046 -0.000000025 10 7 -0.000000063 0.000000101 0.000000042 11 6 -0.000000073 -0.000000299 0.000000089 12 6 0.000000342 -0.000000584 0.000000264 13 6 0.000000050 -0.000000596 0.000000135 14 6 -0.000000039 -0.000000270 -0.000000001 15 6 0.000000253 0.000000110 0.000000066 16 6 0.000000133 0.000000483 -0.000000069 17 6 0.000000381 0.000000821 -0.000000080 18 6 0.000000757 0.000000709 0.000000060 19 6 0.000000929 0.000000423 0.000000158 20 6 0.000000689 0.000000065 0.000000155 21 6 0.000000055 -0.000000198 0.000000026 22 6 -0.000000189 -0.000000076 -0.000000032 23 6 -0.000000696 0.000000148 -0.000000226 24 6 -0.000000372 0.000000045 -0.000000124 25 6 -0.000000291 0.000000064 -0.000000090 26 6 -0.000000612 0.000000165 -0.000000165 27 6 -0.000000507 0.000000299 -0.000000132 28 6 -0.000000185 0.000000082 -0.000000004 29 6 0.000000066 -0.000000105 0.000000147 30 6 0.000000068 -0.000000039 0.000000059 31 6 0.000000018 -0.000000049 -0.000000278 32 1 -0.000000222 -0.000000169 -0.000000027 33 1 0.000000623 -0.000000692 0.000000318 34 1 -0.000000179 0.000000548 -0.000000156 35 1 0.000000935 0.000000956 0.000000058 36 1 0.000000251 -0.000000388 0.000000149 37 1 -0.000000955 0.000000272 -0.000000320 38 1 -0.000000865 0.000000249 -0.000000299 39 1 -0.000000723 0.000000268 -0.000000284 40 1 0.000000398 -0.000000165 0.000000120 41 1 0.000000274 -0.000000145 0.000000095 42 1 0.000000312 -0.000000717 0.000000234 43 1 -0.000000179 -0.000000817 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000043 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= 9.55D-12 DEPred=-9.25D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.72540211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 0.00000 0.00000 0.00000 0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 -0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 0.00000 0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 -0.00000 0.00000 -0.00000 -0.00000 2.12554 A12 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 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2.10002 A63 2.07385 0.00000 0.00000 -0.00000 -0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 -0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A73 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 0.00000 0.00000 -0.01056 D4 3.13526 -0.00000 0.00000 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2.45172 -0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 -0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35270 -0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 -0.00000 0.00000 -0.00000 -0.00000 0.21415 D47 -2.87675 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 -0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86892 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06644 0.00000 0.00000 -0.00000 -0.00000 3.06643 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 0.00000 0.00000 -0.00000 -0.00000 0.51696 D57 1.25108 0.00000 0.00000 -0.00001 -0.00001 1.25107 D58 -2.04749 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19822 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20001 0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 -0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44038 0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12201 0.00000 0.00000 0.00001 0.00001 -0.12200 D76 2.99480 0.00000 0.00000 0.00002 0.00002 2.99482 D77 1.21134 0.00000 0.00000 0.00001 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-0.00124 D96 3.14087 -0.00000 0.00000 0.00001 0.00001 3.14088 D97 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 0.00001 0.00001 3.13768 D100 -0.00248 0.00000 0.00000 0.00001 0.00001 -0.00247 D101 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 0.00000 0.00000 0.00001 0.00001 3.14011 D104 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D105 0.00057 0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.680635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674484 5.298312 7.287604 2 9 0 -1.138057 7.910543 3.752512 3 9 0 3.818676 9.714066 3.890304 4 8 0 3.131816 5.688419 4.876428 5 1 0 3.392959 5.428572 3.966933 6 7 0 5.361950 7.361427 0.982682 7 7 0 4.546662 5.968698 2.548565 8 7 0 5.013000 7.103298 3.124351 9 7 0 2.002982 7.549956 8.467927 10 7 0 -0.396986 9.351726 15.462510 11 6 0 4.776033 6.175425 1.265673 12 6 0 5.488569 7.918898 2.171521 13 6 0 4.923104 7.276445 4.564215 14 6 0 3.513680 7.003140 5.051568 15 6 0 2.371915 8.053198 4.904693 16 6 0 1.031618 7.535095 4.535080 17 6 0 0.075974 8.370208 4.094209 18 6 0 0.272265 9.802935 4.216052 19 6 0 1.549412 10.217233 4.189924 20 6 0 2.586962 9.407340 4.364600 21 6 0 3.010233 7.632038 6.282847 22 6 0 2.259075 6.940571 7.350220 23 6 0 1.041874 5.497496 8.870160 24 6 0 1.310614 6.747809 9.347480 25 6 0 0.937092 7.290388 10.666670 26 6 0 0.276617 6.508502 11.620211 27 6 0 -0.068747 7.033748 12.852511 28 6 0 0.244906 8.362061 13.155114 29 6 0 0.905646 9.152181 12.211270 30 6 0 1.246310 8.617225 10.980748 31 6 0 -0.110401 8.910309 14.432058 32 1 0 4.511022 5.444715 0.515175 33 1 0 5.902891 8.892700 2.386212 34 1 0 0.828089 6.477909 4.636231 35 1 0 -0.575475 10.420186 4.506609 36 1 0 3.610399 8.438046 6.691616 37 1 0 0.516819 4.688267 9.354626 38 1 0 0.028723 5.475564 11.404356 39 1 0 -0.580128 6.420494 13.585376 40 1 0 1.148529 10.182029 12.446519 41 1 0 1.758076 9.222355 10.243173 42 1 0 5.251699 8.282846 4.804667 43 1 0 5.584118 6.553624 5.049797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218334 0.000000 3 F 5.969764 5.276446 0.000000 4 O 2.844253 4.942958 4.201196 0.000000 5 H 3.741254 5.170711 4.307269 0.981273 0.000000 6 N 7.589855 7.086860 4.046094 4.788916 4.064309 7 N 5.581874 6.126686 4.044504 2.738483 1.906445 8 N 5.633502 6.235522 2.971398 2.934367 2.477738 9 N 2.563391 5.677260 5.379102 4.199816 5.166358 10 N 9.356828 11.821601 12.321487 11.744676 12.724116 11 C 6.830270 6.646162 4.508570 3.997271 3.125298 12 C 6.898480 6.812618 2.994225 4.224434 3.717097 13 C 4.677969 6.148058 2.759695 2.414129 2.472393 14 C 3.359902 4.914222 2.964907 1.380213 1.915795 15 C 3.708648 3.696995 2.424991 2.484035 2.968263 16 C 3.604562 2.336849 3.596017 2.817368 3.214990 17 C 4.710578 1.342356 3.981877 4.140293 4.435291 18 C 5.629590 2.405208 3.562449 5.053946 5.379205 19 C 5.814383 3.568563 2.343610 4.846179 5.136114 20 C 5.124518 4.060889 1.355048 3.793312 4.079015 21 C 2.870547 4.867080 3.273023 2.402177 3.219503 22 C 1.744328 5.042306 4.700601 2.906753 3.875367 23 C 1.715912 6.063433 7.091477 4.511564 5.438197 24 C 2.544903 6.217041 6.698494 4.942610 5.918347 25 C 3.991265 7.245440 7.752217 6.396094 7.374559 26 C 4.710634 8.115892 9.086984 7.369078 8.333697 27 C 6.084305 9.204464 10.130020 8.698932 9.670237 28 C 6.771847 9.514482 10.021798 9.166202 10.145849 29 C 6.299675 8.790277 8.834021 8.411504 9.381956 30 C 4.983756 7.644083 7.621976 7.028212 7.998076 31 C 8.202167 10.775356 11.278840 10.592573 11.572159 32 H 7.343921 6.962238 5.486182 4.580625 3.628354 33 H 7.404235 7.239223 2.698312 4.914005 4.560550 34 H 3.022849 2.588267 4.469086 2.447069 2.850899 35 H 6.247387 2.680200 4.492994 6.022491 6.399682 36 H 3.736429 5.609316 3.085280 3.329325 4.065479 37 H 2.446410 6.671233 8.125252 5.281361 6.152030 38 H 4.437070 8.114260 9.422824 7.231068 8.163060 39 H 6.782661 9.960759 11.144124 9.495274 10.453888 40 H 7.123323 9.272210 8.975382 9.023982 9.976783 41 H 4.913297 7.227525 6.696775 6.570984 7.513776 42 H 5.279099 6.486495 2.222163 3.351135 3.507647 43 H 4.676412 6.979385 3.801263 2.606228 2.690635 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206528 6.633967 6.149269 0.000000 10 N 15.709617 14.235677 13.658460 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839107 15.440181 12 C 1.319146 2.198325 1.341363 7.206258 14.606270 13 C 3.609320 2.432027 1.453021 4.882712 12.303779 14 C 4.483337 2.898645 2.443800 3.775278 11.366481 15 C 4.980063 3.824396 3.323742 3.617457 10.991837 16 C 5.603702 4.330748 4.245941 4.051055 11.169144 17 C 6.216171 5.305028 5.188441 4.849286 11.420391 18 C 6.505424 5.979328 5.563671 5.113681 11.275385 19 C 5.742602 5.452305 4.777917 5.061758 11.472086 20 C 4.829460 4.354615 3.568262 4.541828 11.492200 21 C 5.804787 4.367170 3.777133 2.407461 9.941463 22 C 7.095809 5.406800 5.046638 1.298538 8.870038 23 C 9.184205 7.243489 7.166782 2.301763 7.770745 24 C 9.314489 7.569958 7.249922 1.377109 6.862206 25 C 10.647255 8.982176 8.575232 2.457228 5.387853 26 C 11.821384 10.040888 9.745088 3.741906 4.827104 27 C 13.057285 11.340530 10.975704 4.876793 3.506118 28 C 13.242111 11.693253 11.177450 5.071496 2.591436 29 C 12.212561 10.805528 10.180392 4.217095 3.508166 30 C 10.884707 9.434444 8.843241 2.833000 4.829710 31 C 14.602444 13.098042 12.545069 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210370 33 H 2.146465 3.227306 2.130426 7.348435 14.522008 34 H 5.889391 4.294815 4.493371 4.148681 11.268006 35 H 7.551628 7.063001 6.644053 5.529801 11.009325 36 H 6.067864 4.913160 4.058845 2.554951 9.686203 37 H 10.035463 8.012590 8.053840 3.344276 7.738808 38 H 11.857954 9.953893 9.800562 4.101636 5.628008 39 H 13.965011 12.177819 11.882017 5.842639 3.485584 40 H 12.535082 11.281355 10.550618 4.846349 3.489158 41 H 10.109781 8.807354 8.109412 2.451203 5.648230 42 H 3.933032 3.307923 2.066827 4.950834 12.109490 43 H 4.152509 2.770309 2.082224 5.049834 12.329946 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541158 0.000000 14 C 4.075739 3.610189 1.516141 0.000000 15 C 4.748503 4.147505 2.688463 1.558147 0.000000 16 C 5.153482 5.059459 3.900181 2.590438 1.483725 17 C 5.908320 5.761648 4.991181 3.821418 2.455346 18 C 6.492111 5.910967 5.304213 4.363910 2.818570 19 C 5.941258 4.987309 4.491117 3.864088 2.422902 20 C 4.984040 3.929933 3.168299 2.666629 1.473652 21 C 5.514690 4.809099 2.596000 1.471400 1.576113 22 C 6.628895 6.181074 3.869326 2.619495 2.689103 23 C 8.498927 8.396907 6.063808 4.791496 4.901586 24 C 8.812058 8.385770 6.017405 4.834621 4.750659 25 C 10.215642 9.658080 7.288925 6.184714 5.986733 26 C 11.294784 10.882619 8.483316 7.339640 7.202398 27 C 12.588225 12.072729 9.678497 8.584255 8.376390 28 C 12.910123 12.179150 9.842135 8.843020 8.525784 29 C 11.985286 11.104986 8.839446 7.917168 7.532847 30 C 10.620924 9.802393 7.515876 6.549917 6.205124 31 C 14.307708 13.514885 11.197321 10.235470 9.882672 32 H 1.080469 3.133793 4.463157 4.899208 5.536048 33 H 3.147857 1.079836 2.883741 4.047578 4.417612 34 H 5.199849 5.465466 4.172769 2.767810 2.221938 35 H 7.560444 6.962880 6.334098 5.356713 3.801081 36 H 5.993248 4.922224 2.756510 2.181300 2.207951 37 H 9.261949 9.314090 7.004430 5.732026 5.879289 38 H 11.216936 11.001138 8.601492 7.405156 7.374304 39 H 13.435907 13.013469 10.601865 9.482859 9.313137 40 H 12.418655 11.381269 9.209807 8.389552 7.931440 41 H 9.949239 8.987054 6.786349 5.912684 5.499373 42 H 4.146319 2.668712 1.085649 2.172398 2.890657 43 H 3.887882 3.187095 1.093252 2.118674 3.547961 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734288 4.059668 3.632844 2.647740 22 C 3.128118 4.172697 4.686529 4.607343 3.886694 23 C 4.790077 5.656425 6.386691 6.666193 6.162326 24 C 4.884348 5.635013 6.061643 6.220475 5.790619 25 C 6.137198 6.716009 6.954520 7.133694 6.849792 26 C 7.198819 7.755444 8.104004 8.401420 8.147690 27 C 8.404868 8.860864 9.075963 9.369814 9.204964 28 C 8.695272 9.062483 9.054484 9.247595 9.157018 29 C 7.845682 8.196738 8.046624 8.117312 8.028834 30 C 6.539399 6.989644 6.936554 6.983351 6.796694 31 C 10.057116 10.353625 10.262065 10.457740 10.434391 32 H 5.712756 6.406063 7.117418 6.712067 5.849998 33 H 5.494545 6.094523 5.990058 4.894951 3.895414 34 H 1.081341 2.107192 3.397247 3.834325 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323707 36 H 3.480816 4.386717 4.374298 3.697518 2.720655 37 H 5.621163 6.436072 7.254280 7.636090 7.173250 38 H 7.241161 7.862534 8.393876 8.766068 8.459410 39 H 9.260016 9.711544 9.997584 10.354935 10.196785 40 H 8.343308 8.613603 8.285658 8.266396 8.245402 41 H 5.996408 6.431592 6.234653 6.138009 5.939605 42 H 4.294286 5.224989 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101020 4.727541 3.028288 2.508331 1.398862 27 C 7.280011 5.975168 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215526 4.270786 2.796419 29 C 6.471965 5.509337 4.953614 3.761157 2.419309 30 C 5.113932 4.125239 3.772145 2.483227 1.398126 31 C 8.819409 7.723128 6.626442 5.705140 4.230784 32 H 6.348447 7.350285 9.046743 9.484212 10.919355 33 H 5.014030 6.459843 8.786266 8.610970 9.787366 34 H 2.967341 3.102824 4.351215 4.743579 6.085901 35 H 4.877099 5.313052 6.774162 6.362210 7.073178 36 H 1.084869 2.121856 4.471041 3.898657 4.925926 37 H 4.931403 3.482236 1.079464 2.207232 2.944338 38 H 6.306317 4.853528 2.729304 2.737259 2.159375 39 H 8.227117 6.870860 5.071102 4.652075 3.402575 40 H 6.925262 6.141061 5.894622 4.628627 3.402082 41 H 4.447605 3.718429 4.033941 2.669432 2.141462 42 H 2.762740 4.151787 6.481437 6.206902 7.346011 43 H 3.050946 4.061722 6.028479 6.063879 7.327137 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932462 13.255533 13.655720 12.788381 11.412773 33 H 11.072763 12.192602 12.176354 11.025949 9.778838 34 H 7.005786 8.283751 8.744226 8.033615 6.708538 35 H 8.162761 9.021021 8.927796 7.947538 6.963049 36 H 6.255261 7.311962 7.287600 6.188074 4.900783 37 H 2.916132 4.251984 5.292864 5.313957 4.314295 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622724 9.728061 9.736745 8.631436 7.368780 43 H 8.446416 9.647162 9.872881 8.940207 7.632248 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463371 4.162533 0.000000 34 H 10.136841 5.622685 6.053711 0.000000 35 H 10.050401 8.158389 6.985594 4.186686 0.000000 36 H 8.601268 6.922397 4.898850 3.975928 5.121004 37 H 6.633202 9.729427 9.759396 5.055982 7.586256 38 H 4.580809 11.775662 11.292014 6.888483 8.508423 39 H 2.671459 14.060658 13.174316 9.059446 9.920764 40 H 2.672927 13.270474 11.201611 8.650075 8.128412 41 H 4.597317 10.792739 8.889319 6.311471 6.307807 42 H 11.037774 5.196472 2.577770 4.780637 6.213937 43 H 11.225343 4.789990 3.559154 4.774577 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619262 2.249326 0.000000 39 H 8.315946 4.701399 2.453659 0.000000 40 H 6.497783 6.335637 4.948827 4.293529 0.000000 41 H 4.081642 4.784160 4.286893 4.948528 2.479366 42 H 2.505699 7.486134 8.872215 10.704176 8.879234 43 H 3.184679 6.905695 8.509115 10.529566 9.356884 41 42 43 41 H 0.000000 42 H 6.531878 0.000000 43 H 6.980822 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183543 0.0636783 0.0615116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2437061044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000101 -0.000070 0.000047 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2268 210. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000686 0.000000097 -0.000000217 2 9 0.000000323 0.000001171 -0.000000178 3 9 0.000000750 -0.000000233 0.000000264 4 8 -0.000000412 -0.000000222 -0.000000150 5 1 -0.000000449 -0.000000050 -0.000000003 6 7 0.000000377 -0.000000481 0.000000124 7 7 -0.000000282 -0.000000233 -0.000000052 8 7 0.000000052 -0.000000485 0.000000192 9 7 -0.000000059 -0.000000105 -0.000000007 10 7 0.000000062 -0.000000003 -0.000000158 11 6 -0.000000082 -0.000000403 0.000000068 12 6 0.000000404 -0.000000590 0.000000265 13 6 0.000000108 -0.000000580 0.000000089 14 6 -0.000000117 -0.000000166 0.000000102 15 6 0.000000380 0.000000024 -0.000000043 16 6 0.000000048 0.000000558 -0.000000100 17 6 0.000000294 0.000000762 -0.000000051 18 6 0.000000832 0.000000745 0.000000042 19 6 0.000000919 0.000000344 0.000000183 20 6 0.000000640 0.000000135 0.000000150 21 6 0.000000088 -0.000000203 0.000000175 22 6 -0.000000235 -0.000000010 -0.000000061 23 6 -0.000000693 0.000000183 -0.000000265 24 6 -0.000000396 0.000000044 -0.000000108 25 6 -0.000000313 0.000000053 -0.000000083 26 6 -0.000000569 0.000000168 -0.000000217 27 6 -0.000000493 0.000000114 -0.000000176 28 6 -0.000000123 0.000000039 -0.000000068 29 6 0.000000159 -0.000000009 -0.000000006 30 6 0.000000014 -0.000000060 0.000000009 31 6 -0.000000192 0.000000158 0.000000182 32 1 -0.000000218 -0.000000164 -0.000000037 33 1 0.000000642 -0.000000688 0.000000338 34 1 -0.000000167 0.000000497 -0.000000176 35 1 0.000000926 0.000000951 0.000000065 36 1 0.000000246 -0.000000393 0.000000148 37 1 -0.000000963 0.000000284 -0.000000320 38 1 -0.000000850 0.000000258 -0.000000274 39 1 -0.000000719 0.000000251 -0.000000242 40 1 0.000000391 -0.000000130 0.000000142 41 1 0.000000242 -0.000000134 0.000000096 42 1 0.000000320 -0.000000694 0.000000253 43 1 -0.000000200 -0.000000801 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000042 Search for a local minimum. Step number 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= 3.41D-11 DEPred=-2.68D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.46664877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45916 0.54084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 -0.00000 0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 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 0.000038 0.000004 NO Predicted change in Energy=-2.385051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674456 5.298320 7.287594 2 9 0 -1.138054 7.910574 3.752503 3 9 0 3.818690 9.714061 3.890305 4 8 0 3.131801 5.688418 4.876425 5 1 0 3.392942 5.428573 3.966929 6 7 0 5.361970 7.361414 0.982689 7 7 0 4.546651 5.968695 2.548565 8 7 0 5.013001 7.103287 3.124356 9 7 0 2.002978 7.549955 8.467926 10 7 0 -0.396977 9.351719 15.462516 11 6 0 4.776034 6.175420 1.265675 12 6 0 5.488588 7.918882 2.171530 13 6 0 4.923101 7.276433 4.564220 14 6 0 3.513674 7.003137 5.051567 15 6 0 2.371917 8.053202 4.904690 16 6 0 1.031617 7.535110 4.535073 17 6 0 0.075979 8.370230 4.094203 18 6 0 0.272280 9.802956 4.216051 19 6 0 1.549430 10.217245 4.189925 20 6 0 2.586974 9.407344 4.364599 21 6 0 3.010228 7.632037 6.282846 22 6 0 2.259063 6.940573 7.350217 23 6 0 1.041850 5.497503 8.870152 24 6 0 1.310604 6.747810 9.347477 25 6 0 0.937089 7.290387 10.666670 26 6 0 0.276678 6.508479 11.620237 27 6 0 -0.068683 7.033723 12.852539 28 6 0 0.244909 8.362056 13.155117 29 6 0 0.905588 9.152198 12.211248 30 6 0 1.246249 8.617243 10.980725 31 6 0 -0.110395 8.910303 14.432062 32 1 0 4.511018 5.444715 0.515174 33 1 0 5.902922 8.892678 2.386225 34 1 0 0.828080 6.477924 4.636220 35 1 0 -0.575456 10.420212 4.506608 36 1 0 3.610398 8.438040 6.691618 37 1 0 0.516783 4.688278 9.354613 38 1 0 0.028837 5.475524 11.404404 39 1 0 -0.580015 6.420453 13.585424 40 1 0 1.148424 10.182061 12.446478 41 1 0 1.757968 9.222389 10.243130 42 1 0 5.251702 8.282831 4.804674 43 1 0 5.584109 6.553607 5.049803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218329 0.000000 3 F 5.969764 5.276445 0.000000 4 O 2.844252 4.942959 4.201196 0.000000 5 H 3.741254 5.170710 4.307266 0.981273 0.000000 6 N 7.589858 7.086872 4.046096 4.788919 4.064312 7 N 5.581873 6.126682 4.044498 2.738482 1.906445 8 N 5.633502 6.235524 2.971396 2.934368 2.477739 9 N 2.563391 5.677266 5.379106 4.199815 5.166357 10 N 9.356828 11.821612 12.321494 11.744675 12.724114 11 C 6.830271 6.646165 4.508567 3.997273 3.125300 12 C 6.898483 6.812630 2.994230 4.224437 3.717100 13 C 4.677969 6.148059 2.759695 2.414129 2.472394 14 C 3.359902 4.914223 2.964907 1.380213 1.915795 15 C 3.708646 3.696995 2.424991 2.484034 2.968260 16 C 3.604559 2.336849 3.596016 2.817369 3.214987 17 C 4.710574 1.342356 3.981876 4.140294 4.435289 18 C 5.629585 2.405208 3.562448 5.053947 5.379203 19 C 5.814379 3.568563 2.343610 4.846179 5.136112 20 C 5.124517 4.060889 1.355048 3.793311 4.079013 21 C 2.870547 4.867080 3.273024 2.402177 3.219502 22 C 1.744328 5.042306 4.700603 2.906752 3.875366 23 C 1.715912 6.063434 7.091479 4.511563 5.438196 24 C 2.544903 6.217048 6.698498 4.942609 5.918346 25 C 3.991265 7.245451 7.752222 6.396093 7.374557 26 C 4.710633 8.115947 9.086994 7.369073 8.333693 27 C 6.084305 9.204514 10.130030 8.698928 9.670234 28 C 6.771847 9.514493 10.021804 9.166200 10.145848 29 C 6.299675 8.790249 8.834022 8.411506 9.381957 30 C 4.983756 7.644048 7.621976 7.028215 7.998077 31 C 8.202167 10.775367 11.278847 10.592572 11.572158 32 H 7.343922 6.962239 5.486177 4.580626 3.628356 33 H 7.404239 7.239240 2.698323 4.914009 4.560554 34 H 3.022847 2.588267 4.469085 2.447070 2.850896 35 H 6.247381 2.680200 4.492994 6.022490 6.399679 36 H 3.736430 5.609316 3.085283 3.329325 4.065478 37 H 2.446410 6.671230 8.125253 5.281360 6.152029 38 H 4.437069 8.114351 9.422838 7.231060 8.163053 39 H 6.782661 9.960834 11.144137 9.495269 10.453883 40 H 7.123322 9.272154 8.975380 9.023986 9.976786 41 H 4.913297 7.227451 6.696768 6.570989 7.513779 42 H 5.279099 6.486495 2.222164 3.351135 3.507648 43 H 4.676413 6.979386 3.801264 2.606228 2.690637 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206531 6.633965 6.149268 0.000000 10 N 15.709620 14.235675 13.658459 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440182 12 C 1.319146 2.198325 1.341363 7.206260 14.606273 13 C 3.609320 2.432028 1.453021 4.882710 12.303776 14 C 4.483340 2.898643 2.443800 3.775277 11.366480 15 C 4.980068 3.824391 3.323741 3.617461 10.991843 16 C 5.603710 4.330743 4.245941 4.051061 11.169152 17 C 6.216183 5.305024 5.188442 4.849291 11.420400 18 C 6.505436 5.979324 5.563672 5.113684 11.275394 19 C 5.742612 5.452300 4.777917 5.061761 11.472094 20 C 4.829466 4.354609 3.568261 4.541832 11.492207 21 C 5.804790 4.367168 3.777133 2.407460 9.941464 22 C 7.095812 5.406798 5.046638 1.298538 8.870038 23 C 9.184208 7.243488 7.166781 2.301763 7.770744 24 C 9.314492 7.569956 7.249921 1.377109 6.862206 25 C 10.647258 8.982173 8.575230 2.457228 5.387853 26 C 11.821385 10.040881 9.745079 3.741905 4.827104 27 C 13.057286 11.340523 10.975696 4.876792 3.506118 28 C 13.242114 11.693250 11.177449 5.071496 2.591436 29 C 12.212567 10.805530 10.180397 4.217097 3.508166 30 C 10.884713 9.434446 8.843247 2.833001 4.829710 31 C 14.602448 13.098040 12.545068 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210371 33 H 2.146465 3.227306 2.130426 7.348439 14.522012 34 H 5.889397 4.294810 4.493370 4.148687 11.268014 35 H 7.551640 7.062996 6.644055 5.529804 11.009334 36 H 6.067866 4.913159 4.058845 2.554949 9.686202 37 H 10.035467 8.012589 8.053840 3.344276 7.738806 38 H 11.857952 9.953881 9.800546 4.101634 5.628009 39 H 13.965011 12.177810 11.882005 5.842638 3.485584 40 H 12.535090 11.281360 10.550628 4.846351 3.489157 41 H 10.109789 8.807361 8.109426 2.451206 5.648230 42 H 3.933032 3.307923 2.066827 4.950831 12.109487 43 H 4.152507 2.770312 2.082224 5.049829 12.329940 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075740 3.610193 1.516141 0.000000 15 C 4.748503 4.147511 2.688463 1.558146 0.000000 16 C 5.153483 5.059467 3.900181 2.590438 1.483725 17 C 5.908323 5.761659 4.991182 3.821418 2.455346 18 C 6.492113 5.910978 5.304213 4.363910 2.818570 19 C 5.941259 4.987319 4.491116 3.864087 2.422902 20 C 4.984039 3.929940 3.168299 2.666629 1.473652 21 C 5.514690 4.809102 2.596000 1.471400 1.576113 22 C 6.628895 6.181077 3.869326 2.619494 2.689104 23 C 8.498928 8.396909 6.063807 4.791496 4.901588 24 C 8.812058 8.385772 6.017402 4.834620 4.750662 25 C 10.215643 9.658082 7.288922 6.184713 5.986738 26 C 11.294782 10.882615 8.483301 7.339636 7.202414 27 C 12.588224 12.072726 9.678484 8.584251 8.376405 28 C 12.910124 12.179152 9.842132 8.843020 8.525790 29 C 11.985288 11.104994 8.839454 7.917171 7.532841 30 C 10.620926 9.802400 7.515886 6.549920 6.205116 31 C 14.307709 13.514887 11.197318 10.235470 9.882677 32 H 1.080469 3.133793 4.463157 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047582 4.417622 34 H 5.199849 5.465473 4.172769 2.767811 2.221938 35 H 7.560447 6.962892 6.334098 5.356712 3.801080 36 H 5.993248 4.922227 2.756510 2.181300 2.207951 37 H 9.261950 9.314093 7.004430 5.732026 5.879289 38 H 11.216932 11.001129 8.601466 7.405148 7.374329 39 H 13.435905 13.013463 10.601845 9.482854 9.313158 40 H 12.418659 11.381281 9.209824 8.389557 7.931427 41 H 9.949244 8.987068 6.786371 5.912690 5.499352 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887883 3.187092 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647740 22 C 3.128119 4.172697 4.686527 4.607342 3.886695 23 C 4.790079 5.656426 6.386691 6.666192 6.162327 24 C 4.884353 5.635019 6.061648 6.220479 5.790623 25 C 6.137206 6.716017 6.954528 7.133700 6.849797 26 C 7.198851 7.755488 8.104047 8.401451 8.147710 27 C 8.404896 8.860904 9.076003 9.369844 9.204983 28 C 8.695280 9.062492 9.054493 9.247603 9.157024 29 C 7.845668 8.196715 8.046598 8.117294 8.028826 30 C 6.539381 6.989615 6.936523 6.983329 6.796684 31 C 10.057124 10.353634 10.262074 10.457748 10.434398 32 H 5.712755 6.406064 7.117419 6.712066 5.849995 33 H 5.494557 6.094539 5.990075 4.894967 3.895427 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720655 37 H 5.621162 6.436069 7.254276 7.636087 7.173249 38 H 7.241213 7.862606 8.393947 8.766118 8.459440 39 H 9.260058 9.711603 9.997644 10.354978 10.196811 40 H 8.343280 8.613557 8.285607 8.266360 8.245385 41 H 5.996367 6.431529 6.234582 6.137957 5.939578 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101019 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350285 9.046743 9.484212 10.919356 33 H 5.014035 6.459848 8.786270 8.610974 9.787369 34 H 2.967342 3.102827 4.351219 4.743587 6.085910 35 H 4.877096 5.313049 6.774161 6.362214 7.073186 36 H 1.084869 2.121855 4.471041 3.898656 4.925924 37 H 4.931403 3.482236 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652075 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151786 6.481436 6.206899 7.346007 43 H 3.050946 4.061721 6.028477 6.063874 7.327130 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255534 13.655721 12.788381 11.412773 33 H 11.072760 12.192600 12.176358 11.025959 9.778849 34 H 7.005818 8.283779 8.744235 8.033604 6.708524 35 H 8.162813 9.021068 8.927805 7.947504 6.963008 36 H 6.255253 7.311955 7.287599 6.188080 4.900791 37 H 2.916134 4.251984 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622708 9.728046 9.736742 8.631445 7.368791 43 H 8.446388 9.647137 9.872875 8.940220 7.632264 31 32 33 34 35 31 C 0.000000 32 H 15.068096 0.000000 33 H 13.463375 4.162533 0.000000 34 H 10.136850 5.622684 6.053721 0.000000 35 H 10.050410 8.158390 6.985611 4.186687 0.000000 36 H 8.601268 6.922396 4.898854 3.975929 5.121000 37 H 6.633200 9.729429 9.759400 5.055983 7.586250 38 H 4.580809 11.775662 11.292005 6.888535 8.508507 39 H 2.671459 14.060658 13.174309 9.059486 9.920836 40 H 2.672927 13.270474 11.201627 8.650051 8.128346 41 H 4.597317 10.792740 8.889337 6.311436 6.307720 42 H 11.037771 5.196472 2.577770 4.780637 6.213936 43 H 11.225337 4.789992 3.559149 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619247 2.249331 0.000000 39 H 8.315935 4.701400 2.453659 0.000000 40 H 6.497794 6.335633 4.948827 4.293529 0.000000 41 H 4.081659 4.784157 4.286893 4.948529 2.479366 42 H 2.505698 7.486134 8.872188 10.704155 8.879252 43 H 3.184679 6.905695 8.509070 10.529529 9.356911 41 42 43 41 H 0.000000 42 H 6.531902 0.000000 43 H 6.980860 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183540 0.0636783 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2434943993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000053 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3444 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3286 1788. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000666 0.000000112 -0.000000209 2 9 0.000000269 0.000001163 -0.000000184 3 9 0.000000770 -0.000000238 0.000000262 4 8 -0.000000420 -0.000000139 -0.000000073 5 1 -0.000000426 -0.000000125 -0.000000107 6 7 0.000000313 -0.000000486 0.000000223 7 7 -0.000000261 -0.000000348 -0.000000007 8 7 0.000000088 -0.000000486 0.000000166 9 7 -0.000000101 -0.000000083 -0.000000015 10 7 0.000000005 0.000000053 -0.000000027 11 6 -0.000000044 -0.000000277 0.000000019 12 6 0.000000407 -0.000000556 0.000000163 13 6 0.000000056 -0.000000588 0.000000151 14 6 -0.000000072 -0.000000222 0.000000050 15 6 0.000000242 0.000000127 0.000000017 16 6 0.000000132 0.000000506 -0.000000064 17 6 0.000000389 0.000000787 -0.000000050 18 6 0.000000802 0.000000749 0.000000049 19 6 0.000000931 0.000000335 0.000000167 20 6 0.000000628 0.000000092 0.000000161 21 6 0.000000061 -0.000000179 0.000000083 22 6 -0.000000213 -0.000000056 -0.000000052 23 6 -0.000000697 0.000000170 -0.000000220 24 6 -0.000000392 0.000000054 -0.000000104 25 6 -0.000000316 0.000000055 -0.000000103 26 6 -0.000000563 0.000000168 -0.000000206 27 6 -0.000000505 0.000000120 -0.000000190 28 6 -0.000000145 0.000000057 -0.000000062 29 6 0.000000142 -0.000000032 0.000000007 30 6 0.000000030 -0.000000062 0.000000005 31 6 -0.000000110 0.000000097 0.000000036 32 1 -0.000000220 -0.000000166 -0.000000015 33 1 0.000000639 -0.000000710 0.000000328 34 1 -0.000000175 0.000000539 -0.000000169 35 1 0.000000922 0.000000961 0.000000059 36 1 0.000000247 -0.000000392 0.000000146 37 1 -0.000000959 0.000000275 -0.000000318 38 1 -0.000000871 0.000000262 -0.000000290 39 1 -0.000000738 0.000000259 -0.000000247 40 1 0.000000411 -0.000000133 0.000000150 41 1 0.000000267 -0.000000144 0.000000109 42 1 0.000000320 -0.000000700 0.000000237 43 1 -0.000000178 -0.000000819 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000376 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 0.000000021 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.96D-11 DEPred=-2.39D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-8.02872994D-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: 0.86686 0.13314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 0.00000 2.74581 R13 2.45388 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0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.968709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674443 5.298326 7.287590 2 9 0 -1.138058 7.910561 3.752487 3 9 0 3.818680 9.714061 3.890295 4 8 0 3.131801 5.688420 4.876428 5 1 0 3.392943 5.428575 3.966932 6 7 0 5.361992 7.361411 0.982697 7 7 0 4.546652 5.968700 2.548570 8 7 0 5.013004 7.103291 3.124362 9 7 0 2.002970 7.549960 8.467924 10 7 0 -0.396950 9.351710 15.462530 11 6 0 4.776047 6.175421 1.265681 12 6 0 5.488604 7.918881 2.171538 13 6 0 4.923097 7.276440 4.564225 14 6 0 3.513669 7.003141 5.051568 15 6 0 2.371910 8.053201 4.904684 16 6 0 1.031612 7.535104 4.535064 17 6 0 0.075973 8.370221 4.094190 18 6 0 0.272269 9.802948 4.216036 19 6 0 1.549418 10.217239 4.189912 20 6 0 2.586965 9.407342 4.364590 21 6 0 3.010217 7.632042 6.282843 22 6 0 2.259052 6.940578 7.350214 23 6 0 1.041840 5.497508 8.870149 24 6 0 1.310597 6.747814 9.347476 25 6 0 0.937086 7.290389 10.666671 26 6 0 0.276667 6.508483 11.620235 27 6 0 -0.068687 7.033725 12.852539 28 6 0 0.244921 8.362053 13.155124 29 6 0 0.905607 9.152192 12.211258 30 6 0 1.246261 8.617240 10.980732 31 6 0 -0.110375 8.910297 14.432073 32 1 0 4.511032 5.444716 0.515180 33 1 0 5.902942 8.892675 2.386234 34 1 0 0.828078 6.477918 4.636211 35 1 0 -0.575469 10.420202 4.506591 36 1 0 3.610384 8.438049 6.691615 37 1 0 0.516774 4.688283 9.354610 38 1 0 0.028813 5.475532 11.404395 39 1 0 -0.580025 6.420457 13.585422 40 1 0 1.148456 10.182051 12.446494 41 1 0 1.757987 9.222384 10.243140 42 1 0 5.251694 8.282840 4.804679 43 1 0 5.584105 6.553617 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218323 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844252 4.942960 4.201196 0.000000 5 H 3.741253 5.170708 4.307263 0.981273 0.000000 6 N 7.589862 7.086886 4.046097 4.788923 4.064316 7 N 5.581872 6.126677 4.044490 2.738482 1.906445 8 N 5.633503 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677274 5.379110 4.199814 5.166356 10 N 9.356828 11.821644 12.321503 11.744673 12.724113 11 C 6.830273 6.646168 4.508562 3.997275 3.125302 12 C 6.898487 6.812644 2.994235 4.224441 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424992 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817369 3.214985 17 C 4.710568 1.342356 3.981876 4.140295 4.435287 18 C 5.629579 2.405208 3.562448 5.053947 5.379201 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042307 4.700604 2.906752 3.875365 23 C 1.715912 6.063436 7.091481 4.511563 5.438196 24 C 2.544903 6.217056 6.698501 4.942608 5.918345 25 C 3.991265 7.245466 7.752227 6.396092 7.374556 26 C 4.710633 8.115955 9.086999 7.369072 8.333692 27 C 6.084305 9.204528 10.130036 8.698926 9.670233 28 C 6.771847 9.514518 10.021812 9.166199 10.145847 29 C 6.299675 8.790280 8.834032 8.411504 9.381955 30 C 4.983756 7.644076 7.621984 7.028213 7.998076 31 C 8.202167 10.775396 11.278856 10.592571 11.572156 32 H 7.343923 6.962239 5.486170 4.580628 3.628357 33 H 7.404245 7.239260 2.698338 4.914014 4.560558 34 H 3.022843 2.588267 4.469084 2.447070 2.850892 35 H 6.247373 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671231 8.125255 5.281360 6.152029 38 H 4.437069 8.114349 9.422840 7.231059 8.163053 39 H 6.782661 9.960844 11.144142 9.495268 10.453882 40 H 7.123322 9.272193 8.975391 9.023984 9.976784 41 H 4.913297 7.227485 6.696779 6.570987 7.513778 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149267 0.000000 10 N 15.709623 14.235671 13.658455 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882707 12.303768 14 C 4.483343 2.898641 2.443800 3.775277 11.366479 15 C 4.980075 3.824385 3.323741 3.617465 10.991852 16 C 5.603719 4.330738 4.245943 4.051067 11.169170 17 C 6.216195 5.305018 5.188444 4.849298 11.420425 18 C 6.505448 5.979318 5.563674 5.113691 11.275420 19 C 5.742622 5.452293 4.777918 5.061766 11.472114 20 C 4.829473 4.354603 3.568261 4.541836 11.492220 21 C 5.804794 4.367166 3.777134 2.407460 9.941463 22 C 7.095816 5.406796 5.046638 1.298538 8.870038 23 C 9.184212 7.243486 7.166781 2.301763 7.770745 24 C 9.314496 7.569953 7.249920 1.377109 6.862206 25 C 10.647261 8.982170 8.575228 2.457228 5.387853 26 C 11.821388 10.040878 9.745078 3.741905 4.827104 27 C 13.057289 11.340521 10.975694 4.876792 3.506118 28 C 13.242117 11.693247 11.177445 5.071496 2.591436 29 C 12.212569 10.805525 10.180393 4.217096 3.508166 30 C 10.884716 9.434442 8.843243 2.833001 4.829710 31 C 14.602451 13.098036 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889405 4.294804 4.493371 4.148695 11.268032 35 H 7.551653 7.062991 6.644056 5.529810 11.009366 36 H 6.067869 4.913157 4.058845 2.554948 9.686198 37 H 10.035471 8.012588 8.053841 3.344276 7.738806 38 H 11.857956 9.953880 9.800547 4.101634 5.628009 39 H 13.965014 12.177808 11.882004 5.842638 3.485584 40 H 12.535092 11.281354 10.550623 4.846350 3.489158 41 H 10.109792 8.807356 8.109421 2.451206 5.648230 42 H 3.933032 3.307923 2.066826 4.950828 12.109478 43 H 4.152504 2.770316 2.082224 5.049824 12.329924 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748503 4.147519 2.688462 1.558145 0.000000 16 C 5.153484 5.059478 3.900182 2.590438 1.483726 17 C 5.908325 5.761673 4.991183 3.821418 2.455346 18 C 6.492115 5.910992 5.304213 4.363909 2.818570 19 C 5.941259 4.987331 4.491116 3.864086 2.422902 20 C 4.984038 3.929949 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576114 22 C 6.628896 6.181081 3.869325 2.619494 2.689105 23 C 8.498929 8.396913 6.063806 4.791496 4.901588 24 C 8.812059 8.385775 6.017399 4.834619 4.750665 25 C 10.215644 9.658084 7.288918 6.184712 5.986743 26 C 11.294783 10.882618 8.483298 7.339636 7.202417 27 C 12.588225 12.072728 9.678480 8.584251 8.376410 28 C 12.910125 12.179153 9.842125 8.843018 8.525798 29 C 11.985288 11.104994 8.839445 7.917170 7.532852 30 C 10.620927 9.802402 7.515878 6.549919 6.205126 31 C 14.307709 13.514888 11.197310 10.235468 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199849 5.465481 4.172769 2.767811 2.221938 35 H 7.560449 6.962905 6.334097 5.356711 3.801080 36 H 5.993248 4.922230 2.756509 2.181300 2.207952 37 H 9.261952 9.314096 7.004430 5.732026 5.879290 38 H 11.216933 11.001133 8.601466 7.405148 7.374329 39 H 13.435906 13.013465 10.601842 9.482853 9.313162 40 H 12.418658 11.381280 9.209813 8.389555 7.931440 41 H 9.949244 8.987068 6.786362 5.912688 5.499364 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059665 3.632841 2.647740 22 C 3.128121 4.172697 4.686527 4.607341 3.886696 23 C 4.790080 5.656427 6.386691 6.666192 6.162328 24 C 4.884359 5.635025 6.061653 6.220483 5.790627 25 C 6.137216 6.716029 6.954540 7.133709 6.849804 26 C 7.198857 7.755494 8.104053 8.401456 8.147714 27 C 8.404905 8.860915 9.076014 9.369852 9.204989 28 C 8.695295 9.062512 9.054514 9.247618 9.157035 29 C 7.845687 8.196741 8.046625 8.117315 8.028840 30 C 6.539398 6.989639 6.936546 6.983347 6.796697 31 C 10.057141 10.353658 10.262098 10.457766 10.434410 32 H 5.712754 6.406063 7.117417 6.712064 5.849991 33 H 5.494573 6.094559 5.990096 4.894987 3.895444 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720655 37 H 5.621163 6.436069 7.254276 7.636086 7.173250 38 H 7.241212 7.862604 8.393944 8.766116 8.459440 39 H 9.260064 9.711611 9.997651 10.354983 10.196816 40 H 8.343303 8.613589 8.285642 8.266387 8.245402 41 H 5.996388 6.431558 6.234613 6.137981 5.939594 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101019 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113933 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046745 9.484213 10.919357 33 H 5.014042 6.459854 8.786275 8.610979 9.787373 34 H 2.967344 3.102829 4.351222 4.743594 6.085921 35 H 4.877094 5.313048 6.774160 6.362220 7.073198 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853526 2.729306 2.737259 2.159375 39 H 8.227116 6.870859 5.071102 4.652075 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033940 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206896 7.346002 43 H 3.050945 4.061719 6.028475 6.063868 7.327122 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072764 12.192604 12.176360 11.025961 9.778852 34 H 7.005824 8.283788 8.744250 8.033623 6.708541 35 H 8.162818 9.021081 8.927829 7.947536 6.963036 36 H 6.255252 7.311953 7.287596 6.188075 4.900786 37 H 2.916133 4.251984 5.292863 5.313955 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622705 9.728042 9.736734 8.631435 7.368782 43 H 8.446383 9.647129 9.872862 8.940204 7.632250 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136867 5.622682 6.053734 0.000000 35 H 10.050439 8.158389 6.985632 4.186687 0.000000 36 H 8.601264 6.922396 4.898859 3.975930 5.120998 37 H 6.633200 9.729430 9.759405 5.055986 7.586249 38 H 4.580809 11.775663 11.292010 6.888535 8.508502 39 H 2.671459 14.060660 13.174313 9.059493 9.920844 40 H 2.672927 13.270475 11.201627 8.650073 8.128388 41 H 4.597318 10.792741 8.889339 6.311456 6.307756 42 H 11.037763 5.196472 2.577770 4.780638 6.213936 43 H 11.225322 4.789994 3.559143 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619248 2.249330 0.000000 39 H 8.315935 4.701400 2.453659 0.000000 40 H 6.497789 6.335634 4.948827 4.293529 0.000000 41 H 4.081652 4.784158 4.286893 4.948529 2.479366 42 H 2.505698 7.486133 8.872188 10.704152 8.879240 43 H 3.184678 6.905693 8.509069 10.529523 9.356891 41 42 43 41 H 0.000000 42 H 6.531891 0.000000 43 H 6.980842 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430825667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000000 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1929 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000686 0.000000105 -0.000000183 2 9 0.000000258 0.000001160 -0.000000159 3 9 0.000000685 -0.000000248 0.000000292 4 8 -0.000000397 -0.000000083 -0.000000128 5 1 -0.000000443 -0.000000087 -0.000000041 6 7 0.000000260 -0.000000371 0.000000077 7 7 -0.000000102 -0.000000303 0.000000060 8 7 0.000000079 -0.000000569 0.000000015 9 7 -0.000000109 -0.000000038 0.000000001 10 7 -0.000000060 0.000000094 0.000000025 11 6 -0.000000092 -0.000000329 0.000000143 12 6 0.000000335 -0.000000594 0.000000360 13 6 0.000000051 -0.000000593 0.000000126 14 6 -0.000000030 -0.000000311 -0.000000025 15 6 0.000000267 0.000000141 0.000000060 16 6 0.000000132 0.000000481 -0.000000058 17 6 0.000000379 0.000000801 -0.000000096 18 6 0.000000756 0.000000714 0.000000059 19 6 0.000000937 0.000000438 0.000000163 20 6 0.000000752 0.000000059 0.000000137 21 6 0.000000055 -0.000000195 0.000000018 22 6 -0.000000175 -0.000000087 -0.000000058 23 6 -0.000000703 0.000000161 -0.000000242 24 6 -0.000000372 0.000000016 -0.000000115 25 6 -0.000000281 0.000000070 -0.000000087 26 6 -0.000000599 0.000000157 -0.000000164 27 6 -0.000000477 0.000000298 -0.000000109 28 6 -0.000000189 0.000000066 -0.000000011 29 6 0.000000036 -0.000000085 0.000000141 30 6 0.000000053 -0.000000044 0.000000050 31 6 0.000000015 -0.000000036 -0.000000254 32 1 -0.000000226 -0.000000168 -0.000000036 33 1 0.000000637 -0.000000697 0.000000314 34 1 -0.000000179 0.000000557 -0.000000158 35 1 0.000000930 0.000000962 0.000000062 36 1 0.000000247 -0.000000384 0.000000154 37 1 -0.000000959 0.000000276 -0.000000326 38 1 -0.000000828 0.000000235 -0.000000282 39 1 -0.000000679 0.000000254 -0.000000269 40 1 0.000000358 -0.000000151 0.000000102 41 1 0.000000231 -0.000000126 0.000000073 42 1 0.000000307 -0.000000730 0.000000234 43 1 -0.000000176 -0.000000816 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000375 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 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= 3.18D-12 DEPred=-2.97D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.07774899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09055 0.90945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 0.00000 2.60236 R15 2.18655 0.00000 0.00000 -0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 -0.00000 0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 -0.00000 2.78054 R23 2.80384 0.00000 -0.00000 0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 -0.00000 0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 0.00000 2.53888 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 0.00000 -0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.773001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674443 5.298325 7.287590 2 9 0 -1.138057 7.910569 3.752490 3 9 0 3.818685 9.714060 3.890298 4 8 0 3.131799 5.688419 4.876426 5 1 0 3.392940 5.428574 3.966931 6 7 0 5.361989 7.361410 0.982696 7 7 0 4.546650 5.968699 2.548568 8 7 0 5.013003 7.103289 3.124361 9 7 0 2.002971 7.549958 8.467925 10 7 0 -0.396956 9.351711 15.462527 11 6 0 4.776043 6.175420 1.265679 12 6 0 5.488602 7.918879 2.171537 13 6 0 4.923098 7.276436 4.564224 14 6 0 3.513669 7.003139 5.051568 15 6 0 2.371912 8.053202 4.904685 16 6 0 1.031613 7.535108 4.535066 17 6 0 0.075975 8.370226 4.094193 18 6 0 0.272274 9.802953 4.216039 19 6 0 1.549424 10.217242 4.189916 20 6 0 2.586969 9.407343 4.364592 21 6 0 3.010219 7.632041 6.282844 22 6 0 2.259053 6.940577 7.350214 23 6 0 1.041841 5.497507 8.870149 24 6 0 1.310597 6.747813 9.347476 25 6 0 0.937087 7.290388 10.666670 26 6 0 0.276678 6.508479 11.620239 27 6 0 -0.068677 7.033721 12.852543 28 6 0 0.244918 8.362053 13.155122 29 6 0 0.905594 9.152196 12.211252 30 6 0 1.246250 8.617243 10.980727 31 6 0 -0.110379 8.910298 14.432071 32 1 0 4.511027 5.444716 0.515178 33 1 0 5.902942 8.892672 2.386234 34 1 0 0.828077 6.477922 4.636213 35 1 0 -0.575462 10.420208 4.506595 36 1 0 3.610387 8.438046 6.691616 37 1 0 0.516772 4.688283 9.354609 38 1 0 0.028835 5.475525 11.404404 39 1 0 -0.580007 6.420450 13.585429 40 1 0 1.148433 10.182058 12.446484 41 1 0 1.757967 9.222390 10.243132 42 1 0 5.251696 8.282835 4.804679 43 1 0 5.584105 6.553612 5.049811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844252 4.942960 4.201196 0.000000 5 H 3.741253 5.170708 4.307264 0.981273 0.000000 6 N 7.589862 7.086884 4.046097 4.788923 4.064316 7 N 5.581872 6.126678 4.044491 2.738482 1.906445 8 N 5.633503 6.235526 2.971394 2.934369 2.477740 9 N 2.563391 5.677272 5.379109 4.199814 5.166356 10 N 9.356828 11.821636 12.321502 11.744673 12.724113 11 C 6.830273 6.646168 4.508562 3.997274 3.125302 12 C 6.898486 6.812642 2.994234 4.224441 3.717103 13 C 4.677970 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968258 16 C 3.604555 2.336849 3.596016 2.817369 3.214985 17 C 4.710570 1.342356 3.981876 4.140294 4.435287 18 C 5.629580 2.405208 3.562448 5.053947 5.379201 19 C 5.814376 3.568562 2.343610 4.846178 5.136109 20 C 5.124515 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042307 4.700604 2.906752 3.875365 23 C 1.715912 6.063436 7.091481 4.511563 5.438196 24 C 2.544903 6.217055 6.698501 4.942608 5.918345 25 C 3.991265 7.245463 7.752227 6.396092 7.374556 26 C 4.710633 8.115960 9.086999 7.369072 8.333691 27 C 6.084305 9.204531 10.130036 8.698926 9.670232 28 C 6.771847 9.514513 10.021811 9.166199 10.145847 29 C 6.299675 8.790268 8.834029 8.411505 9.381956 30 C 4.983756 7.644064 7.621982 7.028214 7.998076 31 C 8.202167 10.775390 11.278854 10.592571 11.572157 32 H 7.343923 6.962239 5.486171 4.580628 3.628357 33 H 7.404244 7.239258 2.698336 4.914014 4.560558 34 H 3.022844 2.588267 4.469084 2.447070 2.850893 35 H 6.247376 2.680201 4.492994 6.022490 6.399677 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281360 6.152029 38 H 4.437069 8.114362 9.422841 7.231058 8.163052 39 H 6.782661 9.960852 11.144143 9.495267 10.453881 40 H 7.123322 9.272175 8.975388 9.023985 9.976785 41 H 4.913297 7.227466 6.696775 6.570988 7.513779 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606227 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149267 0.000000 10 N 15.709623 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882708 12.303770 14 C 4.483343 2.898641 2.443800 3.775277 11.366479 15 C 4.980074 3.824386 3.323741 3.617464 10.991850 16 C 5.603718 4.330738 4.245943 4.051066 11.169166 17 C 6.216194 5.305019 5.188444 4.849297 11.420420 18 C 6.505446 5.979319 5.563673 5.113690 11.275415 19 C 5.742620 5.452294 4.777917 5.061766 11.472110 20 C 4.829472 4.354603 3.568261 4.541836 11.492217 21 C 5.804794 4.367166 3.777134 2.407460 9.941464 22 C 7.095815 5.406796 5.046638 1.298538 8.870038 23 C 9.184211 7.243486 7.166781 2.301763 7.770744 24 C 9.314495 7.569954 7.249920 1.377109 6.862206 25 C 10.647261 8.982171 8.575228 2.457228 5.387853 26 C 11.821387 10.040878 9.745077 3.741905 4.827104 27 C 13.057288 11.340520 10.975693 4.876792 3.506118 28 C 13.242117 11.693247 11.177446 5.071496 2.591436 29 C 12.212569 10.805527 10.180395 4.217097 3.508166 30 C 10.884716 9.434444 8.843245 2.833002 4.829710 31 C 14.602450 13.098036 12.545064 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348443 14.522014 34 H 5.889405 4.294805 4.493371 4.148693 11.268028 35 H 7.551651 7.062991 6.644056 5.529809 11.009359 36 H 6.067868 4.913157 4.058845 2.554948 9.686200 37 H 10.035471 8.012588 8.053841 3.344276 7.738806 38 H 11.857955 9.953879 9.800544 4.101634 5.628009 39 H 13.965013 12.177807 11.882002 5.842637 3.485584 40 H 12.535092 11.281357 10.550626 4.846351 3.489158 41 H 10.109792 8.807359 8.109424 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950828 12.109480 43 H 4.152505 2.770316 2.082224 5.049825 12.329928 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610196 1.516141 0.000000 15 C 4.748503 4.147518 2.688462 1.558145 0.000000 16 C 5.153484 5.059477 3.900182 2.590438 1.483726 17 C 5.908325 5.761671 4.991183 3.821418 2.455346 18 C 6.492114 5.910990 5.304213 4.363909 2.818570 19 C 5.941259 4.987329 4.491116 3.864086 2.422902 20 C 4.984038 3.929948 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471400 1.576114 22 C 6.628896 6.181081 3.869325 2.619494 2.689104 23 C 8.498929 8.396912 6.063806 4.791496 4.901588 24 C 8.812059 8.385775 6.017400 4.834619 4.750665 25 C 10.215644 9.658084 7.288918 6.184713 5.986742 26 C 11.294783 10.882617 8.483297 7.339635 7.202419 27 C 12.588225 12.072727 9.678479 8.584250 8.376410 28 C 12.910125 12.179153 9.842127 8.843019 8.525796 29 C 11.985289 11.104995 8.839449 7.917170 7.532848 30 C 10.620927 9.802402 7.515882 6.549920 6.205122 31 C 14.307709 13.514888 11.197312 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047587 4.417633 34 H 5.199850 5.465481 4.172769 2.767811 2.221938 35 H 7.560448 6.962904 6.334097 5.356711 3.801080 36 H 5.993248 4.922229 2.756509 2.181300 2.207951 37 H 9.261952 9.314096 7.004430 5.732026 5.879290 38 H 11.216933 11.001131 8.601462 7.405147 7.374332 39 H 13.435905 13.013464 10.601840 9.482853 9.313163 40 H 12.418659 11.381282 9.209818 8.389556 7.931435 41 H 9.949244 8.987070 6.786367 5.912690 5.499358 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187089 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059665 3.632842 2.647741 22 C 3.128121 4.172697 4.686527 4.607342 3.886696 23 C 4.790080 5.656427 6.386692 6.666193 6.162328 24 C 4.884358 5.635024 6.061653 6.220483 5.790627 25 C 6.137214 6.716027 6.954538 7.133708 6.849803 26 C 7.198859 7.755498 8.104058 8.401459 8.147716 27 C 8.404906 8.860917 9.076017 9.369854 9.204990 28 C 8.695292 9.062508 9.054510 9.247616 9.157033 29 C 7.845680 8.196731 8.046615 8.117308 8.028836 30 C 6.539391 6.989628 6.936536 6.983339 6.796692 31 C 10.057137 10.353653 10.262093 10.457762 10.434408 32 H 5.712754 6.406063 7.117417 6.712063 5.849992 33 H 5.494571 6.094556 5.990094 4.894984 3.895442 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241219 7.862615 8.393955 8.766124 8.459444 39 H 9.260068 9.711617 9.997658 10.354988 10.196818 40 H 8.343293 8.613574 8.285626 8.266375 8.245395 41 H 5.996376 6.431542 6.234596 6.137968 5.939586 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101019 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046745 9.484213 10.919357 33 H 5.014041 6.459853 8.786274 8.610978 9.787373 34 H 2.967343 3.102829 4.351221 4.743592 6.085919 35 H 4.877095 5.313049 6.774161 6.362220 7.073197 36 H 1.084869 2.121855 4.471041 3.898655 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481434 6.206896 7.346003 43 H 3.050945 4.061719 6.028475 6.063869 7.327123 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932463 13.255535 13.655722 12.788382 11.412774 33 H 11.072763 12.192603 12.176360 11.025962 9.778852 34 H 7.005826 8.283789 8.744247 8.033616 6.708534 35 H 8.162824 9.021085 8.927825 7.947523 6.963024 36 H 6.255251 7.311953 7.287597 6.188077 4.900788 37 H 2.916134 4.251984 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622703 9.728041 9.736735 8.631439 7.368786 43 H 8.446380 9.647128 9.872864 8.940210 7.632256 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136863 5.622683 6.053733 0.000000 35 H 10.050433 8.158389 6.985630 4.186687 0.000000 36 H 8.601265 6.922396 4.898858 3.975930 5.120998 37 H 6.633200 9.729430 9.759404 5.055985 7.586250 38 H 4.580809 11.775663 11.292007 6.888541 8.508516 39 H 2.671459 14.060659 13.174311 9.059496 9.920852 40 H 2.672927 13.270475 11.201629 8.650063 8.128368 41 H 4.597318 10.792740 8.889341 6.311445 6.307735 42 H 11.037765 5.196472 2.577770 4.780638 6.213936 43 H 11.225325 4.789993 3.559144 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619246 2.249331 0.000000 39 H 8.315933 4.701400 2.453659 0.000000 40 H 6.497792 6.335633 4.948827 4.293529 0.000000 41 H 4.081656 4.784157 4.286893 4.948529 2.479366 42 H 2.505698 7.486133 8.872184 10.704150 8.879246 43 H 3.184679 6.905693 8.509063 10.529520 9.356900 41 42 43 41 H 0.000000 42 H 6.531897 0.000000 43 H 6.980852 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183535 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2431534129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1967 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2346 1524. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000684 0.000000106 -0.000000201 2 9 0.000000268 0.000001160 -0.000000170 3 9 0.000000745 -0.000000236 0.000000268 4 8 -0.000000403 -0.000000090 -0.000000097 5 1 -0.000000431 -0.000000101 -0.000000072 6 7 0.000000318 -0.000000444 0.000000165 7 7 -0.000000215 -0.000000338 0.000000029 8 7 0.000000078 -0.000000520 0.000000091 9 7 -0.000000104 -0.000000071 -0.000000003 10 7 -0.000000006 0.000000056 -0.000000020 11 6 -0.000000046 -0.000000281 0.000000078 12 6 0.000000356 -0.000000580 0.000000229 13 6 0.000000023 -0.000000598 0.000000152 14 6 -0.000000039 -0.000000288 -0.000000010 15 6 0.000000251 0.000000114 0.000000090 16 6 0.000000113 0.000000492 -0.000000069 17 6 0.000000407 0.000000797 -0.000000080 18 6 0.000000771 0.000000739 0.000000056 19 6 0.000000878 0.000000398 0.000000148 20 6 0.000000720 0.000000071 0.000000168 21 6 0.000000039 -0.000000194 0.000000027 22 6 -0.000000187 -0.000000063 -0.000000045 23 6 -0.000000706 0.000000170 -0.000000227 24 6 -0.000000379 0.000000048 -0.000000115 25 6 -0.000000300 0.000000065 -0.000000096 26 6 -0.000000621 0.000000181 -0.000000225 27 6 -0.000000542 0.000000175 -0.000000176 28 6 -0.000000152 0.000000044 -0.000000066 29 6 0.000000160 -0.000000046 0.000000057 30 6 0.000000081 -0.000000086 0.000000031 31 6 -0.000000084 0.000000081 -0.000000009 32 1 -0.000000219 -0.000000170 -0.000000021 33 1 0.000000645 -0.000000704 0.000000325 34 1 -0.000000176 0.000000556 -0.000000163 35 1 0.000000939 0.000000955 0.000000055 36 1 0.000000249 -0.000000383 0.000000151 37 1 -0.000000958 0.000000273 -0.000000323 38 1 -0.000000884 0.000000260 -0.000000297 39 1 -0.000000738 0.000000264 -0.000000256 40 1 0.000000415 -0.000000144 0.000000147 41 1 0.000000269 -0.000000143 0.000000104 42 1 0.000000314 -0.000000708 0.000000234 43 1 -0.000000170 -0.000000821 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000032 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= -2.73D-12 DEPred=-8.77D-12 R= 3.11D-01 Trust test= 3.11D-01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.03279060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53986 0.46014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 0.00000 3.29630 R2 3.24260 0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 0.00000 0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 -0.00000 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-0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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=-2.484083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674447 5.298323 7.287591 2 9 0 -1.138057 7.910567 3.752494 3 9 0 3.818684 9.714061 3.890299 4 8 0 3.131800 5.688419 4.876426 5 1 0 3.392942 5.428574 3.966930 6 7 0 5.361984 7.361412 0.982694 7 7 0 4.546652 5.968698 2.548568 8 7 0 5.013003 7.103289 3.124360 9 7 0 2.002973 7.549958 8.467925 10 7 0 -0.396961 9.351714 15.462524 11 6 0 4.776042 6.175420 1.265678 12 6 0 5.488598 7.918881 2.171535 13 6 0 4.923099 7.276437 4.564223 14 6 0 3.513670 7.003139 5.051567 15 6 0 2.371912 8.053202 4.904686 16 6 0 1.031613 7.535107 4.535068 17 6 0 0.075975 8.370225 4.094196 18 6 0 0.272273 9.802951 4.216042 19 6 0 1.549423 10.217242 4.189917 20 6 0 2.586969 9.407343 4.364593 21 6 0 3.010221 7.632040 6.282844 22 6 0 2.259056 6.940576 7.350215 23 6 0 1.041844 5.497506 8.870150 24 6 0 1.310600 6.747812 9.347476 25 6 0 0.937088 7.290388 10.666670 26 6 0 0.276673 6.508481 11.620236 27 6 0 -0.068684 7.033724 12.852539 28 6 0 0.244917 8.362054 13.155121 29 6 0 0.905598 9.152195 12.211254 30 6 0 1.246256 8.617241 10.980729 31 6 0 -0.110383 8.910300 14.432069 32 1 0 4.511027 5.444716 0.515178 33 1 0 5.902935 8.892676 2.386231 34 1 0 0.828078 6.477921 4.636215 35 1 0 -0.575463 10.420207 4.506598 36 1 0 3.610389 8.438045 6.691616 37 1 0 0.516776 4.688281 9.354611 38 1 0 0.028825 5.475528 11.404400 39 1 0 -0.580018 6.420455 13.585424 40 1 0 1.148441 10.182056 12.446486 41 1 0 1.757977 9.222386 10.243135 42 1 0 5.251697 8.282836 4.804677 43 1 0 5.584106 6.553613 5.049809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942960 4.201196 0.000000 5 H 3.741254 5.170709 4.307264 0.981273 0.000000 6 N 7.589861 7.086882 4.046096 4.788922 4.064315 7 N 5.581873 6.126680 4.044493 2.738482 1.906445 8 N 5.633503 6.235527 2.971395 2.934368 2.477740 9 N 2.563391 5.677271 5.379109 4.199815 5.166356 10 N 9.356828 11.821630 12.321500 11.744674 12.724114 11 C 6.830273 6.646169 4.508563 3.997274 3.125301 12 C 6.898485 6.812640 2.994233 4.224439 3.717102 13 C 4.677970 6.148059 2.759695 2.414129 2.472394 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968259 16 C 3.604556 2.336849 3.596016 2.817369 3.214986 17 C 4.710570 1.342356 3.981876 4.140294 4.435288 18 C 5.629581 2.405208 3.562448 5.053947 5.379201 19 C 5.814376 3.568562 2.343610 4.846179 5.136110 20 C 5.124515 4.060889 1.355047 3.793311 4.079011 21 C 2.870547 4.867079 3.273025 2.402177 3.219502 22 C 1.744328 5.042307 4.700604 2.906752 3.875366 23 C 1.715912 6.063435 7.091480 4.511563 5.438196 24 C 2.544903 6.217053 6.698500 4.942609 5.918346 25 C 3.991265 7.245460 7.752225 6.396093 7.374557 26 C 4.710633 8.115953 9.086997 7.369073 8.333692 27 C 6.084305 9.204523 10.130034 8.698927 9.670233 28 C 6.771847 9.514508 10.021809 9.166200 10.145847 29 C 6.299675 8.790267 8.834028 8.411505 9.381956 30 C 4.983756 7.644064 7.621981 7.028214 7.998077 31 C 8.202167 10.775384 11.278852 10.592572 11.572157 32 H 7.343923 6.962240 5.486173 4.580627 3.628357 33 H 7.404243 7.239253 2.698332 4.914012 4.560556 34 H 3.022844 2.588267 4.469084 2.447070 2.850894 35 H 6.247376 2.680201 4.492994 6.022490 6.399678 36 H 3.736430 5.609315 3.085285 3.329325 4.065478 37 H 2.446410 6.671231 8.125254 5.281360 6.152029 38 H 4.437069 8.114352 9.422839 7.231060 8.163053 39 H 6.782661 9.960841 11.144141 9.495268 10.453882 40 H 7.123322 9.272176 8.975386 9.023985 9.976785 41 H 4.913297 7.227470 6.696775 6.570988 7.513779 42 H 5.279099 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633964 6.149267 0.000000 10 N 15.709622 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206262 14.606273 13 C 3.609320 2.432028 1.453021 4.882708 12.303771 14 C 4.483342 2.898642 2.443800 3.775277 11.366480 15 C 4.980073 3.824388 3.323742 3.617463 10.991848 16 C 5.603717 4.330741 4.245943 4.051065 11.169162 17 C 6.216191 5.305021 5.188444 4.849296 11.420415 18 C 6.505444 5.979321 5.563674 5.113689 11.275409 19 C 5.742618 5.452296 4.777918 5.061765 11.472106 20 C 4.829471 4.354606 3.568261 4.541835 11.492215 21 C 5.804793 4.367167 3.777133 2.407460 9.941463 22 C 7.095815 5.406797 5.046638 1.298538 8.870038 23 C 9.184210 7.243487 7.166782 2.301763 7.770744 24 C 9.314494 7.569954 7.249920 1.377109 6.862206 25 C 10.647260 8.982172 8.575229 2.457228 5.387853 26 C 11.821387 10.040879 9.745078 3.741905 4.827104 27 C 13.057288 11.340522 10.975694 4.876792 3.506118 28 C 13.242116 11.693248 11.177447 5.071496 2.591436 29 C 12.212568 10.805527 10.180394 4.217097 3.508166 30 C 10.884715 9.434444 8.843244 2.833001 4.829710 31 C 14.602449 13.098037 12.545065 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600498 16.210372 33 H 2.146465 3.227306 2.130426 7.348442 14.522012 34 H 5.889404 4.294807 4.493372 4.148692 11.268024 35 H 7.551649 7.062994 6.644056 5.529808 11.009353 36 H 6.067867 4.913157 4.058845 2.554948 9.686200 37 H 10.035470 8.012589 8.053841 3.344276 7.738806 38 H 11.857955 9.953880 9.800546 4.101634 5.628009 39 H 13.965013 12.177808 11.882004 5.842638 3.485584 40 H 12.535091 11.281357 10.550625 4.846351 3.489157 41 H 10.109790 8.807359 8.109423 2.451206 5.648230 42 H 3.933032 3.307922 2.066826 4.950828 12.109481 43 H 4.152505 2.770315 2.082224 5.049825 12.329930 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610195 1.516141 0.000000 15 C 4.748503 4.147516 2.688463 1.558146 0.000000 16 C 5.153485 5.059475 3.900182 2.590438 1.483726 17 C 5.908325 5.761668 4.991183 3.821418 2.455346 18 C 6.492115 5.910987 5.304214 4.363910 2.818570 19 C 5.941260 4.987327 4.491116 3.864087 2.422902 20 C 4.984039 3.929946 3.168299 2.666628 1.473652 21 C 5.514691 4.809105 2.595999 1.471400 1.576113 22 C 6.628896 6.181080 3.869325 2.619494 2.689104 23 C 8.498929 8.396912 6.063806 4.791496 4.901588 24 C 8.812059 8.385774 6.017400 4.834620 4.750664 25 C 10.215644 9.658083 7.288919 6.184713 5.986741 26 C 11.294783 10.882617 8.483298 7.339636 7.202416 27 C 12.588225 12.072727 9.678481 8.584251 8.376408 28 C 12.910124 12.179152 9.842128 8.843019 8.525794 29 C 11.985288 11.104994 8.839449 7.917170 7.532847 30 C 10.620927 9.802401 7.515881 6.549920 6.205121 31 C 14.307709 13.514887 11.197313 10.235469 9.882683 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047586 4.417630 34 H 5.199850 5.465479 4.172769 2.767811 2.221938 35 H 7.560449 6.962901 6.334098 5.356712 3.801080 36 H 5.993248 4.922228 2.756509 2.181300 2.207951 37 H 9.261952 9.314095 7.004430 5.732026 5.879289 38 H 11.216933 11.001131 8.601465 7.405148 7.374329 39 H 13.435905 13.013464 10.601842 9.482854 9.313160 40 H 12.418659 11.381280 9.209817 8.389556 7.931434 41 H 9.949244 8.987068 6.786366 5.912689 5.499359 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187090 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128120 4.172697 4.686528 4.607342 3.886696 23 C 4.790079 5.656426 6.386691 6.666193 6.162327 24 C 4.884357 5.635023 6.061652 6.220482 5.790626 25 C 6.137212 6.716025 6.954536 7.133706 6.849802 26 C 7.198855 7.755492 8.104052 8.401455 8.147713 27 C 8.404902 8.860911 9.076011 9.369849 9.204987 28 C 8.695289 9.062504 9.054506 9.247612 9.157031 29 C 7.845679 8.196730 8.046614 8.117307 8.028834 30 C 6.539391 6.989629 6.936537 6.983340 6.796692 31 C 10.057134 10.353648 10.262089 10.457759 10.434405 32 H 5.712755 6.406065 7.117419 6.712065 5.849993 33 H 5.494567 6.094552 5.990089 4.894980 3.895438 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621162 6.436069 7.254276 7.636087 7.173250 38 H 7.241213 7.862607 8.393948 8.766118 8.459441 39 H 9.260062 9.711609 9.997650 10.354982 10.196814 40 H 8.343293 8.613575 8.285627 8.266375 8.245395 41 H 5.996378 6.431545 6.234600 6.137971 5.939587 42 H 4.294286 5.224989 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101019 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975168 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350286 9.046745 9.484213 10.919357 33 H 5.014039 6.459851 8.786273 8.610977 9.787371 34 H 2.967343 3.102828 4.351220 4.743591 6.085916 35 H 4.877095 5.313049 6.774161 6.362218 7.073194 36 H 1.084869 2.121855 4.471041 3.898655 4.925923 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853526 2.729306 2.737259 2.159375 39 H 8.227116 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762739 4.151785 6.481435 6.206897 7.346004 43 H 3.050945 4.061719 6.028475 6.063870 7.327124 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932464 13.255535 13.655722 12.788382 11.412774 33 H 11.072762 12.192602 12.176359 11.025960 9.778850 34 H 7.005822 8.283784 8.744243 8.033614 6.708533 35 H 8.162818 9.021077 8.927820 7.947523 6.963025 36 H 6.255252 7.311954 7.287597 6.188077 4.900788 37 H 2.916134 4.251984 5.292863 5.313955 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622705 9.728043 9.736736 8.631438 7.368785 43 H 8.446384 9.647131 9.872866 8.940210 7.632255 31 32 33 34 35 31 C 0.000000 32 H 15.068097 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136859 5.622684 6.053730 0.000000 35 H 10.050427 8.158390 6.985625 4.186687 0.000000 36 H 8.601266 6.922396 4.898856 3.975930 5.120999 37 H 6.633200 9.729430 9.759403 5.055984 7.586250 38 H 4.580809 11.775663 11.292007 6.888536 8.508507 39 H 2.671459 14.060660 13.174311 9.059491 9.920843 40 H 2.672927 13.270475 11.201627 8.650063 8.128370 41 H 4.597317 10.792740 8.889338 6.311447 6.307740 42 H 11.037766 5.196472 2.577770 4.780638 6.213936 43 H 11.225327 4.789993 3.559145 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619248 2.249331 0.000000 39 H 8.315935 4.701400 2.453659 0.000000 40 H 6.497791 6.335633 4.948827 4.293529 0.000000 41 H 4.081655 4.784157 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872187 10.704152 8.879245 43 H 3.184678 6.905694 8.509068 10.529524 9.356899 41 42 43 41 H 0.000000 42 H 6.531896 0.000000 43 H 6.980849 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183536 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2432207626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000005 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2241 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3415 2669. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 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 -0.000000678 0.000000098 -0.000000215 2 9 0.000000312 0.000001179 -0.000000174 3 9 0.000000745 -0.000000246 0.000000275 4 8 -0.000000416 -0.000000130 -0.000000089 5 1 -0.000000432 -0.000000110 -0.000000086 6 7 0.000000358 -0.000000473 0.000000164 7 7 -0.000000270 -0.000000277 0.000000016 8 7 0.000000068 -0.000000514 0.000000147 9 7 -0.000000096 -0.000000081 0.000000014 10 7 0.000000030 0.000000023 -0.000000081 11 6 -0.000000064 -0.000000312 0.000000041 12 6 0.000000394 -0.000000587 0.000000242 13 6 0.000000055 -0.000000590 0.000000115 14 6 -0.000000045 -0.000000242 0.000000038 15 6 0.000000268 0.000000097 0.000000064 16 6 0.000000118 0.000000500 -0.000000074 17 6 0.000000330 0.000000794 -0.000000071 18 6 0.000000788 0.000000740 0.000000045 19 6 0.000000898 0.000000357 0.000000170 20 6 0.000000708 0.000000116 0.000000138 21 6 0.000000046 -0.000000186 0.000000070 22 6 -0.000000219 -0.000000056 -0.000000041 23 6 -0.000000708 0.000000184 -0.000000230 24 6 -0.000000379 0.000000051 -0.000000112 25 6 -0.000000319 0.000000053 -0.000000106 26 6 -0.000000537 0.000000161 -0.000000225 27 6 -0.000000504 0.000000039 -0.000000201 28 6 -0.000000129 0.000000025 -0.000000121 29 6 0.000000166 0.000000017 -0.000000064 30 6 0.000000010 -0.000000068 -0.000000023 31 6 -0.000000172 0.000000189 0.000000236 32 1 -0.000000223 -0.000000168 -0.000000028 33 1 0.000000648 -0.000000706 0.000000321 34 1 -0.000000177 0.000000530 -0.000000165 35 1 0.000000935 0.000000955 0.000000055 36 1 0.000000251 -0.000000388 0.000000151 37 1 -0.000000958 0.000000281 -0.000000323 38 1 -0.000000839 0.000000255 -0.000000273 39 1 -0.000000711 0.000000244 -0.000000212 40 1 0.000000380 -0.000000105 0.000000150 41 1 0.000000233 -0.000000133 0.000000099 42 1 0.000000319 -0.000000704 0.000000240 43 1 -0.000000183 -0.000000815 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000377 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 0.000000050 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= -1.96D-11 DEPred=-2.48D-12 R= 7.87D+00 Trust test= 7.87D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.25988564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44473 0.55527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 -0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 -0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80384 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.655380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674427 5.298332 7.287585 2 9 0 -1.138060 7.910560 3.752472 3 9 0 3.818677 9.714060 3.890291 4 8 0 3.131797 5.688421 4.876428 5 1 0 3.392941 5.428576 3.966933 6 7 0 5.362009 7.361406 0.982704 7 7 0 4.546653 5.968702 2.548574 8 7 0 5.013007 7.103291 3.124367 9 7 0 2.002963 7.549962 8.467923 10 7 0 -0.396929 9.351702 15.462541 11 6 0 4.776056 6.175419 1.265686 12 6 0 5.488616 7.918877 2.171545 13 6 0 4.923094 7.276442 4.564230 14 6 0 3.513664 7.003143 5.051568 15 6 0 2.371905 8.053202 4.904679 16 6 0 1.031608 7.535104 4.535056 17 6 0 0.075970 8.370220 4.094179 18 6 0 0.272266 9.802947 4.216023 19 6 0 1.549415 10.217239 4.189903 20 6 0 2.586961 9.407343 4.364583 21 6 0 3.010208 7.632046 6.282841 22 6 0 2.259042 6.940582 7.350211 23 6 0 1.041827 5.497513 8.870146 24 6 0 1.310589 6.747817 9.347474 25 6 0 0.937084 7.290390 10.666671 26 6 0 0.276674 6.508481 11.620239 27 6 0 -0.068674 7.033721 12.852546 28 6 0 0.244930 8.362050 13.155130 29 6 0 0.905607 9.152192 12.211260 30 6 0 1.246256 8.617242 10.980732 31 6 0 -0.110359 8.910291 14.432082 32 1 0 4.511043 5.444715 0.515185 33 1 0 5.902959 8.892669 2.386243 34 1 0 0.828075 6.477918 4.636204 35 1 0 -0.575473 10.420202 4.506575 36 1 0 3.610374 8.438053 6.691614 37 1 0 0.516758 4.688289 9.354605 38 1 0 0.028824 5.475529 11.404401 39 1 0 -0.580004 6.420450 13.585432 40 1 0 1.148453 10.182052 12.446495 41 1 0 1.757974 9.222388 10.243137 42 1 0 5.251689 8.282842 4.804683 43 1 0 5.584100 6.553620 5.049821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218318 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170706 4.307261 0.981273 0.000000 6 N 7.589866 7.086895 4.046099 4.788926 4.064319 7 N 5.581872 6.126674 4.044485 2.738481 1.906444 8 N 5.633505 6.235528 2.971393 2.934369 2.477742 9 N 2.563391 5.677282 5.379113 4.199814 5.166355 10 N 9.356828 11.821670 12.321510 11.744672 12.724112 11 C 6.830275 6.646171 4.508559 3.997276 3.125303 12 C 6.898490 6.812653 2.994239 4.224443 3.717106 13 C 4.677972 6.148060 2.759695 2.414129 2.472396 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708642 3.696996 2.424992 2.484034 2.968256 16 C 3.604551 2.336849 3.596015 2.817369 3.214983 17 C 4.710564 1.342356 3.981875 4.140295 4.435285 18 C 5.629575 2.405208 3.562448 5.053947 5.379199 19 C 5.814371 3.568562 2.343610 4.846178 5.136107 20 C 5.124513 4.060889 1.355047 3.793311 4.079009 21 C 2.870547 4.867080 3.273027 2.402177 3.219502 22 C 1.744328 5.042309 4.700606 2.906752 3.875365 23 C 1.715912 6.063438 7.091482 4.511563 5.438196 24 C 2.544903 6.217065 6.698504 4.942608 5.918345 25 C 3.991265 7.245480 7.752231 6.396091 7.374556 26 C 4.710633 8.115975 9.087003 7.369071 8.333691 27 C 6.084305 9.204552 10.130041 8.698925 9.670231 28 C 6.771847 9.514540 10.021818 9.166198 10.145846 29 C 6.299675 8.790297 8.834037 8.411503 9.381955 30 C 4.983756 7.644089 7.621989 7.028213 7.998076 31 C 8.202167 10.775421 11.278862 10.592570 11.572156 32 H 7.343924 6.962240 5.486167 4.580629 3.628358 33 H 7.404249 7.239273 2.698347 4.914017 4.560561 34 H 3.022840 2.588267 4.469083 2.447070 2.850891 35 H 6.247369 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085287 3.329325 4.065478 37 H 2.446410 6.671233 8.125255 5.281360 6.152029 38 H 4.437069 8.114371 9.422844 7.231058 8.163051 39 H 6.782661 9.960871 11.144148 9.495266 10.453881 40 H 7.123322 9.272208 8.975396 9.023983 9.976784 41 H 4.913297 7.227492 6.696783 6.570987 7.513778 42 H 5.279101 6.486496 2.222166 3.351135 3.507650 43 H 4.676417 6.979386 3.801264 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206537 6.633961 6.149266 0.000000 10 N 15.709625 14.235668 13.658451 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606273 13 C 3.609320 2.432028 1.453021 4.882704 12.303761 14 C 4.483345 2.898640 2.443801 3.775276 11.366478 15 C 4.980080 3.824383 3.323742 3.617468 10.991860 16 C 5.603726 4.330735 4.245944 4.051074 11.169184 17 C 6.216204 5.305015 5.188446 4.849306 11.420446 18 C 6.505456 5.979315 5.563675 5.113698 11.275443 19 C 5.742628 5.452290 4.777918 5.061772 11.472131 20 C 4.829478 4.354599 3.568261 4.541841 11.492230 21 C 5.804797 4.367164 3.777134 2.407460 9.941463 22 C 7.095819 5.406795 5.046638 1.298538 8.870038 23 C 9.184215 7.243486 7.166781 2.301763 7.770745 24 C 9.314498 7.569952 7.249919 1.377109 6.862206 25 C 10.647264 8.982168 8.575226 2.457228 5.387853 26 C 11.821390 10.040876 9.745075 3.741905 4.827104 27 C 13.057291 11.340518 10.975690 4.876792 3.506118 28 C 13.242119 11.693244 11.177443 5.071496 2.591436 29 C 12.212572 10.805523 10.180391 4.217097 3.508166 30 C 10.884719 9.434440 8.843242 2.833001 4.829710 31 C 14.602452 13.098033 12.545060 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348447 14.522014 34 H 5.889412 4.294802 4.493372 4.148701 11.268045 35 H 7.551662 7.062987 6.644057 5.529818 11.009394 36 H 6.067870 4.913155 4.058844 2.554946 9.686196 37 H 10.035474 8.012588 8.053841 3.344276 7.738806 38 H 11.857958 9.953877 9.800543 4.101634 5.628009 39 H 13.965016 12.177804 11.882000 5.842637 3.485584 40 H 12.535095 11.281353 10.550621 4.846351 3.489158 41 H 10.109794 8.807355 8.109420 2.451206 5.648230 42 H 3.933032 3.307922 2.066826 4.950824 12.109471 43 H 4.152503 2.770318 2.082225 5.049818 12.329911 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610199 1.516141 0.000000 15 C 4.748504 4.147524 2.688462 1.558145 0.000000 16 C 5.153486 5.059485 3.900182 2.590438 1.483726 17 C 5.908327 5.761681 4.991183 3.821418 2.455347 18 C 6.492117 5.911000 5.304214 4.363909 2.818570 19 C 5.941259 4.987338 4.491116 3.864086 2.422901 20 C 4.984038 3.929955 3.168298 2.666628 1.473652 21 C 5.514692 4.809109 2.595999 1.471401 1.576114 22 C 6.628897 6.181084 3.869324 2.619494 2.689105 23 C 8.498931 8.396915 6.063805 4.791496 4.901589 24 C 8.812060 8.385777 6.017397 4.834619 4.750668 25 C 10.215644 9.658085 7.288914 6.184712 5.986747 26 C 11.294784 10.882618 8.483292 7.339635 7.202423 27 C 12.588225 12.072728 9.678473 8.584249 8.376416 28 C 12.910125 12.179153 9.842120 8.843018 8.525804 29 C 11.985289 11.104995 8.839441 7.917169 7.532857 30 C 10.620927 9.802403 7.515875 6.549919 6.205130 31 C 14.307710 13.514888 11.197304 10.235468 9.882694 32 H 1.080469 3.133793 4.463158 4.899208 5.536044 33 H 3.147857 1.079836 2.883740 4.047592 4.417643 34 H 5.199851 5.465487 4.172769 2.767811 2.221938 35 H 7.560450 6.962914 6.334097 5.356711 3.801080 36 H 5.993248 4.922231 2.756508 2.181300 2.207952 37 H 9.261954 9.314098 7.004429 5.732026 5.879290 38 H 11.216934 11.001132 8.601460 7.405147 7.374334 39 H 13.435906 13.013464 10.601835 9.482852 9.313169 40 H 12.418659 11.381282 9.209809 8.389555 7.931445 41 H 9.949245 8.987070 6.786360 5.912689 5.499367 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887885 3.187086 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059665 3.632841 2.647741 22 C 3.128122 4.172699 4.686529 4.607342 3.886697 23 C 4.790082 5.656429 6.386693 6.666193 6.162329 24 C 4.884365 5.635032 6.061660 6.220488 5.790631 25 C 6.137225 6.716041 6.954552 7.133718 6.849810 26 C 7.198868 7.755510 8.104070 8.401468 8.147722 27 C 8.404918 8.860934 9.076033 9.369866 9.204998 28 C 8.695307 9.062530 9.054533 9.247632 9.157044 29 C 7.845697 8.196755 8.046640 8.117327 8.028848 30 C 6.539406 6.989649 6.936558 6.983356 6.796703 31 C 10.057154 10.353677 10.262119 10.457782 10.434420 32 H 5.712754 6.406064 7.117417 6.712062 5.849990 33 H 5.494583 6.094571 5.990109 4.895000 3.895454 34 H 1.081341 2.107192 3.397248 3.834323 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720656 37 H 5.621164 6.436070 7.254277 7.636087 7.173251 38 H 7.241224 7.862621 8.393962 8.766128 8.459448 39 H 9.260078 9.711632 9.997673 10.354999 10.196825 40 H 8.343312 8.613602 8.285656 8.266398 8.245409 41 H 5.996393 6.431564 6.234620 6.137986 5.939598 42 H 4.294287 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282430 5.517268 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014046 6.459857 8.786278 8.610981 9.787375 34 H 2.967344 3.102831 4.351224 4.743599 6.085929 35 H 4.877094 5.313049 6.774162 6.362228 7.073213 36 H 1.084869 2.121855 4.471041 3.898654 4.925920 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345998 43 H 3.050944 4.061717 6.028473 6.063863 7.327114 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454130 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072765 12.192604 12.176361 11.025963 9.778854 34 H 7.005835 8.283801 8.744261 8.033632 6.708548 35 H 8.162838 9.021104 8.927852 7.947554 6.963049 36 H 6.255250 7.311951 7.287594 6.188073 4.900785 37 H 2.916133 4.251984 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622699 9.728035 9.736728 8.631430 7.368778 43 H 8.446372 9.647117 9.872851 8.940195 7.632243 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463378 4.162533 0.000000 34 H 10.136879 5.622683 6.053742 0.000000 35 H 10.050465 8.158389 6.985646 4.186687 0.000000 36 H 8.601262 6.922395 4.898862 3.975931 5.120998 37 H 6.633200 9.729432 9.759408 5.055987 7.586250 38 H 4.580810 11.775664 11.292010 6.888547 8.508523 39 H 2.671459 14.060661 13.174313 9.059507 9.920871 40 H 2.672927 13.270476 11.201630 8.650081 8.128405 41 H 4.597318 10.792741 8.889342 6.311460 6.307763 42 H 11.037756 5.196472 2.577770 4.780638 6.213936 43 H 11.225310 4.789995 3.559139 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619245 2.249331 0.000000 39 H 8.315931 4.701400 2.453659 0.000000 40 H 6.497787 6.335633 4.948827 4.293529 0.000000 41 H 4.081652 4.784157 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872181 10.704144 8.879236 43 H 3.184677 6.905692 8.509057 10.529509 9.356883 41 42 43 41 H 0.000000 42 H 6.531889 0.000000 43 H 6.980838 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183529 0.0636781 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2427109004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000012 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 318. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2342 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1769 1236. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 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 -0.000000684 0.000000109 -0.000000202 2 9 0.000000202 0.000001142 -0.000000180 3 9 0.000000807 -0.000000204 0.000000246 4 8 -0.000000397 -0.000000085 -0.000000098 5 1 -0.000000433 -0.000000088 -0.000000068 6 7 0.000000261 -0.000000414 0.000000175 7 7 -0.000000179 -0.000000424 0.000000008 8 7 0.000000074 -0.000000527 0.000000063 9 7 -0.000000110 -0.000000078 -0.000000031 10 7 -0.000000050 0.000000091 0.000000029 11 6 -0.000000047 -0.000000249 0.000000113 12 6 0.000000381 -0.000000570 0.000000187 13 6 0.000000029 -0.000000611 0.000000207 14 6 -0.000000045 -0.000000280 -0.000000011 15 6 0.000000216 0.000000083 0.000000077 16 6 0.000000148 0.000000504 -0.000000064 17 6 0.000000506 0.000000822 -0.000000059 18 6 0.000000786 0.000000724 0.000000069 19 6 0.000000866 0.000000453 0.000000134 20 6 0.000000618 -0.000000003 0.000000207 21 6 0.000000031 -0.000000199 -0.000000006 22 6 -0.000000162 -0.000000053 -0.000000035 23 6 -0.000000707 0.000000160 -0.000000234 24 6 -0.000000363 0.000000060 -0.000000104 25 6 -0.000000292 0.000000070 -0.000000079 26 6 -0.000000589 0.000000168 -0.000000207 27 6 -0.000000506 0.000000232 -0.000000135 28 6 -0.000000176 0.000000064 -0.000000025 29 6 0.000000093 -0.000000056 0.000000096 30 6 0.000000055 -0.000000077 0.000000033 31 6 -0.000000013 -0.000000001 -0.000000177 32 1 -0.000000222 -0.000000157 -0.000000006 33 1 0.000000635 -0.000000704 0.000000328 34 1 -0.000000179 0.000000584 -0.000000159 35 1 0.000000947 0.000000952 0.000000053 36 1 0.000000242 -0.000000393 0.000000149 37 1 -0.000000962 0.000000270 -0.000000322 38 1 -0.000000857 0.000000252 -0.000000287 39 1 -0.000000711 0.000000260 -0.000000262 40 1 0.000000383 -0.000000150 0.000000124 41 1 0.000000251 -0.000000137 0.000000094 42 1 0.000000314 -0.000000716 0.000000231 43 1 -0.000000160 -0.000000825 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001142 RMS 0.000000376 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 0.000000022 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= 1.23D-11 DEPred=-5.66D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.62320893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.92009299D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 -0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 -0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 0.00000 0.00000 0.00000 0.00000 2.18655 R16 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 -0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 0.00000 0.00000 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-2.56729 D41 2.45172 -0.00000 0.00000 0.00000 0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 0.00000 0.00000 -0.06774 D43 0.09723 0.00000 0.00000 -0.00000 -0.00000 0.09723 D44 2.66407 0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35270 0.00000 0.00000 -0.00000 -0.00000 -2.35270 D46 0.21415 0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87676 0.00000 0.00000 0.00000 0.00000 -2.87675 D48 0.27800 0.00000 0.00000 0.00000 0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 0.00000 0.00000 0.00000 0.00000 2.86891 D51 2.28571 -0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84273 0.00000 0.00000 0.00000 0.00000 -0.84272 D53 0.08182 0.00000 0.00000 -0.00000 -0.00000 0.08181 D54 3.06644 0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 -0.00000 -0.00000 -2.46766 D56 0.51697 -0.00000 0.00000 -0.00000 -0.00000 0.51697 D57 1.25108 0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04748 0.00000 0.00000 -0.00000 -0.00000 -2.04749 D59 -0.19821 0.00000 0.00000 -0.00000 -0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32004 D62 -0.03765 0.00000 0.00000 0.00000 0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D64 -0.20000 -0.00000 0.00000 -0.00000 -0.00000 -0.20001 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 -0.00000 -0.00000 0.50106 D70 -2.44037 0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 0.00000 0.00000 -0.24571 D75 -0.12202 0.00000 0.00000 0.00001 0.00001 -0.12201 D76 2.99480 0.00000 0.00000 0.00001 0.00001 2.99480 D77 1.21133 0.00000 0.00000 0.00001 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0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D100 -0.00247 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D102 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D104 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D105 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.501304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298328 7.287585 2 9 0 -1.138054 7.910593 3.752485 3 9 0 3.818698 9.714057 3.890304 4 8 0 3.131788 5.688418 4.876422 5 1 0 3.392929 5.428574 3.966926 6 7 0 5.361994 7.361405 0.982699 7 7 0 4.546644 5.968694 2.548567 8 7 0 5.013003 7.103281 3.124362 9 7 0 2.002970 7.549956 8.467925 10 7 0 -0.396959 9.351710 15.462527 11 6 0 4.776041 6.175418 1.265679 12 6 0 5.488609 7.918870 2.171542 13 6 0 4.923096 7.276425 4.564226 14 6 0 3.513666 7.003136 5.051567 15 6 0 2.371914 8.053205 4.904686 16 6 0 1.031612 7.535119 4.535064 17 6 0 0.075981 8.370244 4.094190 18 6 0 0.272287 9.802969 4.216038 19 6 0 1.549439 10.217252 4.189917 20 6 0 2.586979 9.407346 4.364595 21 6 0 3.010218 7.632037 6.282844 22 6 0 2.259048 6.940576 7.350212 23 6 0 1.041828 5.497510 8.870145 24 6 0 1.310594 6.747812 9.347475 25 6 0 0.937086 7.290386 10.666671 26 6 0 0.276722 6.508462 11.620258 27 6 0 -0.068634 7.033705 12.852562 28 6 0 0.244918 8.362051 13.155123 29 6 0 0.905551 9.152208 12.211235 30 6 0 1.246207 8.617255 10.980710 31 6 0 -0.110381 8.910296 14.432071 32 1 0 4.511022 5.444717 0.515175 33 1 0 5.902955 8.892660 2.386242 34 1 0 0.828071 6.477934 4.636210 35 1 0 -0.575447 10.420229 4.506593 36 1 0 3.610391 8.438039 6.691618 37 1 0 0.516751 4.688289 9.354602 38 1 0 0.028917 5.475496 11.404439 39 1 0 -0.579928 6.420422 13.585463 40 1 0 1.148356 10.182082 12.446452 41 1 0 1.757892 9.222413 10.243101 42 1 0 5.251700 8.282822 4.804683 43 1 0 5.584098 6.553596 5.049812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218325 0.000000 3 F 5.969764 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589863 7.086886 4.046098 4.788923 4.064316 7 N 5.581873 6.126678 4.044491 2.738482 1.906445 8 N 5.633503 6.235527 2.971395 2.934369 2.477740 9 N 2.563391 5.677276 5.379109 4.199815 5.166356 10 N 9.356828 11.821637 12.321501 11.744674 12.724113 11 C 6.830274 6.646169 4.508562 3.997275 3.125302 12 C 6.898487 6.812644 2.994235 4.224441 3.717103 13 C 4.677970 6.148059 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708645 3.696996 2.424991 2.484034 2.968258 16 C 3.604555 2.336849 3.596016 2.817369 3.214985 17 C 4.710570 1.342356 3.981876 4.140294 4.435286 18 C 5.629581 2.405208 3.562448 5.053946 5.379199 19 C 5.814377 3.568563 2.343610 4.846178 5.136108 20 C 5.124515 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700603 2.906752 3.875366 23 C 1.715912 6.063440 7.091480 4.511563 5.438196 24 C 2.544903 6.217061 6.698501 4.942608 5.918345 25 C 3.991265 7.245470 7.752226 6.396092 7.374556 26 C 4.710633 8.115997 9.087003 7.369070 8.333690 27 C 6.084305 9.204563 10.130039 8.698925 9.670231 28 C 6.771846 9.514516 10.021811 9.166200 10.145847 29 C 6.299675 8.790243 8.834025 8.411507 9.381957 30 C 4.983756 7.644037 7.621977 7.028216 7.998078 31 C 8.202167 10.775392 11.278854 10.592571 11.572157 32 H 7.343924 6.962239 5.486171 4.580628 3.628358 33 H 7.404244 7.239260 2.698337 4.914014 4.560558 34 H 3.022843 2.588267 4.469084 2.447070 2.850893 35 H 6.247377 2.680200 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671232 8.125254 5.281361 6.152030 38 H 4.437069 8.114426 9.422848 7.231054 8.163049 39 H 6.782660 9.960902 11.144148 9.495264 10.453879 40 H 7.123322 9.272130 8.975380 9.023988 9.976788 41 H 4.913297 7.227410 6.696765 6.570993 7.513782 42 H 5.279099 6.486496 2.222166 3.351135 3.507649 43 H 4.676414 6.979386 3.801264 2.606228 2.690639 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206534 6.633963 6.149266 0.000000 10 N 15.709623 14.235672 13.658456 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206262 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303769 14 C 4.483343 2.898641 2.443800 3.775277 11.366480 15 C 4.980075 3.824387 3.323742 3.617465 10.991850 16 C 5.603720 4.330739 4.245943 4.051068 11.169166 17 C 6.216195 5.305019 5.188444 4.849301 11.420421 18 C 6.505447 5.979318 5.563673 5.113695 11.275417 19 C 5.742620 5.452293 4.777918 5.061769 11.472112 20 C 4.829473 4.354603 3.568261 4.541837 11.492218 21 C 5.804794 4.367166 3.777133 2.407460 9.941464 22 C 7.095816 5.406796 5.046637 1.298538 8.870038 23 C 9.184212 7.243487 7.166781 2.301763 7.770744 24 C 9.314495 7.569954 7.249919 1.377109 6.862206 25 C 10.647261 8.982171 8.575227 2.457228 5.387853 26 C 11.821386 10.040875 9.745071 3.741904 4.827104 27 C 13.057287 11.340518 10.975688 4.876792 3.506118 28 C 13.242117 11.693247 11.177446 5.071496 2.591436 29 C 12.212571 10.805530 10.180399 4.217098 3.508166 30 C 10.884718 9.434447 8.843249 2.833003 4.829710 31 C 14.602450 13.098037 12.545064 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210372 33 H 2.146465 3.227306 2.130426 7.348442 14.522013 34 H 5.889408 4.294807 4.493373 4.148694 11.268026 35 H 7.551651 7.062990 6.644056 5.529815 11.009363 36 H 6.067867 4.913156 4.058844 2.554947 9.686200 37 H 10.035472 8.012589 8.053841 3.344276 7.738805 38 H 11.857952 9.953872 9.800534 4.101632 5.628009 39 H 13.965011 12.177802 11.881995 5.842637 3.485584 40 H 12.535095 11.281362 10.550634 4.846352 3.489157 41 H 10.109795 8.807365 8.109433 2.451209 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109480 43 H 4.152505 2.770316 2.082224 5.049822 12.329927 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610196 1.516141 0.000000 15 C 4.748504 4.147519 2.688463 1.558146 0.000000 16 C 5.153485 5.059478 3.900182 2.590438 1.483725 17 C 5.908325 5.761672 4.991183 3.821418 2.455346 18 C 6.492114 5.910991 5.304214 4.363910 2.818570 19 C 5.941258 4.987330 4.491116 3.864087 2.422902 20 C 4.984038 3.929949 3.168299 2.666628 1.473652 21 C 5.514691 4.809106 2.595999 1.471400 1.576114 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396912 6.063804 4.791496 4.901589 24 C 8.812060 8.385774 6.017398 4.834619 4.750666 25 C 10.215644 9.658083 7.288916 6.184712 5.986743 26 C 11.294782 10.882613 8.483286 7.339633 7.202428 27 C 12.588224 12.072724 9.678470 8.584248 8.376418 28 C 12.910125 12.179153 9.842126 8.843019 8.525797 29 C 11.985290 11.104998 8.839456 7.917173 7.532841 30 C 10.620928 9.802406 7.515890 6.549922 6.205114 31 C 14.307710 13.514888 11.197311 10.235469 9.882685 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047588 4.417635 34 H 5.199852 5.465483 4.172769 2.767811 2.221938 35 H 7.560447 6.962904 6.334098 5.356712 3.801080 36 H 5.993247 4.922228 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004429 5.732026 5.879290 38 H 11.216931 11.001123 8.601445 7.405143 7.374348 39 H 13.435904 13.013458 10.601827 9.482850 9.313176 40 H 12.418661 11.381288 9.209831 8.389560 7.931422 41 H 9.949247 8.987077 6.786384 5.912695 5.499341 42 H 4.146319 2.668711 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632843 2.647741 22 C 3.128121 4.172699 4.686530 4.607344 3.886696 23 C 4.790082 5.656431 6.386696 6.666196 6.162329 24 C 4.884361 5.635029 6.061659 6.220487 5.790628 25 C 6.137217 6.716033 6.954545 7.133713 6.849805 26 C 7.198879 7.755529 8.104089 8.401482 8.147728 27 C 8.404923 8.860943 9.076045 9.369874 9.205000 28 C 8.695293 9.062511 9.054514 9.247619 9.157034 29 C 7.845666 8.196711 8.046594 8.117293 8.028827 30 C 6.539375 6.989606 6.936513 6.983323 6.796682 31 C 10.057137 10.353655 10.262097 10.457765 10.434409 32 H 5.712755 6.406063 7.117416 6.712063 5.849992 33 H 5.494573 6.094558 5.990095 4.894986 3.895443 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720655 37 H 5.621163 6.436071 7.254278 7.636088 7.173250 38 H 7.241254 7.862666 8.394007 8.766160 8.459464 39 H 9.260093 9.711656 9.997700 10.355018 10.196834 40 H 8.343267 8.613537 8.285586 8.266346 8.245379 41 H 5.996343 6.431494 6.234545 6.137930 5.939564 42 H 4.294286 5.224990 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471968 5.509339 4.953612 3.761157 2.419309 30 C 5.113935 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014041 6.459853 8.786274 8.610977 9.787372 34 H 2.967343 3.102828 4.351222 4.743594 6.085920 35 H 4.877096 5.313052 6.774166 6.362227 7.073205 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306312 4.853524 2.729307 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925267 6.141063 5.894619 4.628627 3.402082 41 H 4.447612 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346001 43 H 3.050944 4.061718 6.028472 6.063866 7.327120 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788382 11.412774 33 H 11.072757 12.192598 12.176360 11.025965 9.778856 34 H 7.005844 8.283803 8.744246 8.033601 6.708518 35 H 8.162864 9.021120 8.927831 7.947499 6.962997 36 H 6.255246 7.311949 7.287597 6.188083 4.900795 37 H 2.916134 4.251984 5.292861 5.313953 4.314291 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622692 9.728031 9.736734 8.631446 7.368794 43 H 8.446362 9.647112 9.872863 8.940222 7.632269 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136862 5.622685 6.053735 0.000000 35 H 10.050438 8.158388 6.985631 4.186687 0.000000 36 H 8.601266 6.922395 4.898857 3.975929 5.121001 37 H 6.633199 9.729432 9.759404 5.055985 7.586252 38 H 4.580809 11.775664 11.291998 6.888574 8.508579 39 H 2.671459 14.060661 13.174304 9.059520 9.920905 40 H 2.672927 13.270475 11.201636 8.650039 8.128319 41 H 4.597317 10.792741 8.889349 6.311415 6.307674 42 H 11.037764 5.196472 2.577769 4.780638 6.213937 43 H 11.225324 4.789993 3.559143 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619237 2.249335 0.000000 39 H 8.315927 4.701401 2.453659 0.000000 40 H 6.497801 6.335631 4.948827 4.293529 0.000000 41 H 4.081669 4.784155 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872165 10.704135 8.879260 43 H 3.184678 6.905693 8.509032 10.529496 9.356922 41 42 43 41 H 0.000000 42 H 6.531915 0.000000 43 H 6.980880 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183534 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2430489172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000028 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1218 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1164 227. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000644 0.000000100 -0.000000226 2 9 0.000000421 0.000001212 -0.000000138 3 9 0.000001099 -0.000000166 0.000000149 4 8 -0.000000444 -0.000000078 -0.000000020 5 1 -0.000000409 -0.000000181 -0.000000188 6 7 0.000000309 -0.000000476 0.000000253 7 7 -0.000000265 -0.000000381 0.000000040 8 7 0.000000138 -0.000000431 0.000000248 9 7 -0.000000106 -0.000000096 -0.000000015 10 7 0.000000004 0.000000060 -0.000000006 11 6 -0.000000042 -0.000000278 -0.000000094 12 6 0.000000381 -0.000000555 0.000000123 13 6 0.000000011 -0.000000613 0.000000130 14 6 -0.000000004 -0.000000191 0.000000085 15 6 0.000000226 -0.000000231 0.000000170 16 6 0.000000021 0.000000504 -0.000000147 17 6 0.000000349 0.000000962 -0.000000095 18 6 0.000000731 0.000000663 0.000000124 19 6 0.000000487 0.000000509 0.000000128 20 6 0.000000652 0.000000073 0.000000273 21 6 0.000000028 -0.000000216 0.000000013 22 6 -0.000000261 -0.000000041 0.000000022 23 6 -0.000000717 0.000000140 -0.000000214 24 6 -0.000000353 0.000000107 -0.000000174 25 6 -0.000000333 0.000000036 -0.000000114 26 6 -0.000000595 0.000000150 -0.000000162 27 6 -0.000000531 0.000000134 -0.000000218 28 6 -0.000000138 0.000000091 -0.000000067 29 6 0.000000152 -0.000000073 0.000000020 30 6 0.000000052 0.000000005 0.000000033 31 6 -0.000000105 0.000000080 0.000000007 32 1 -0.000000223 -0.000000188 -0.000000027 33 1 0.000000633 -0.000000714 0.000000324 34 1 -0.000000160 0.000000558 -0.000000159 35 1 0.000001067 0.000000873 0.000000007 36 1 0.000000282 -0.000000354 0.000000156 37 1 -0.000000957 0.000000274 -0.000000313 38 1 -0.000000883 0.000000267 -0.000000304 39 1 -0.000000755 0.000000264 -0.000000254 40 1 0.000000431 -0.000000149 0.000000154 41 1 0.000000292 -0.000000162 0.000000115 42 1 0.000000338 -0.000000667 0.000000241 43 1 -0.000000181 -0.000000822 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001212 RMS 0.000000384 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 0.000000056 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= -2.55D-11 DEPred=-4.50D-12 R= 5.66D+00 Trust test= 5.66D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.15560545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18085 0.81915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 0.00000 -0.00000 2.53669 R4 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 -0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 0.00000 2.50910 R32 2.79120 0.00000 -0.00000 0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 -0.00000 0.00000 -0.00000 2.03989 R36 2.78642 0.00000 0.00000 0.00000 0.00000 2.78642 R37 2.64347 0.00000 0.00000 0.00000 0.00000 2.64347 R38 2.64208 0.00000 0.00000 -0.00000 0.00000 2.64208 R39 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 -0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 0.00000 0.00000 -0.00000 0.00000 2.71056 R45 2.61604 -0.00000 -0.00000 0.00000 -0.00000 2.61604 R46 2.04834 0.00000 0.00000 -0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 0.00000 1.55196 A2 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A3 1.79625 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0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000025 0.000004 NO Predicted change in Energy=-2.213046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674434 5.298327 7.287588 2 9 0 -1.138057 7.910569 3.752481 3 9 0 3.818684 9.714060 3.890299 4 8 0 3.131796 5.688420 4.876426 5 1 0 3.392939 5.428575 3.966930 6 7 0 5.361997 7.361409 0.982700 7 7 0 4.546651 5.968699 2.548570 8 7 0 5.013005 7.103289 3.124363 9 7 0 2.002969 7.549959 8.467924 10 7 0 -0.396947 9.351709 15.462531 11 6 0 4.776048 6.175420 1.265682 12 6 0 5.488608 7.918878 2.171541 13 6 0 4.923096 7.276436 4.564227 14 6 0 3.513667 7.003140 5.051568 15 6 0 2.371909 8.053202 4.904684 16 6 0 1.031611 7.535108 4.535062 17 6 0 0.075974 8.370226 4.094186 18 6 0 0.272273 9.802953 4.216032 19 6 0 1.549423 10.217243 4.189911 20 6 0 2.586967 9.407344 4.364590 21 6 0 3.010215 7.632041 6.282843 22 6 0 2.259048 6.940578 7.350213 23 6 0 1.041834 5.497509 8.870147 24 6 0 1.310594 6.747814 9.347476 25 6 0 0.937086 7.290388 10.666671 26 6 0 0.276683 6.508477 11.620242 27 6 0 -0.068670 7.033719 12.852547 28 6 0 0.244923 8.362052 13.155125 29 6 0 0.905594 9.152196 12.211253 30 6 0 1.246247 8.617244 10.980726 31 6 0 -0.110372 8.910296 14.432075 32 1 0 4.511033 5.444717 0.515180 33 1 0 5.902949 8.892671 2.386239 34 1 0 0.828075 6.477922 4.636209 35 1 0 -0.575465 10.420208 4.506586 36 1 0 3.610383 8.438047 6.691616 37 1 0 0.516763 4.688286 9.354607 38 1 0 0.028842 5.475522 11.404408 39 1 0 -0.579995 6.420447 13.585435 40 1 0 1.148431 10.182059 12.446483 41 1 0 1.757960 9.222392 10.243130 42 1 0 5.251694 8.282835 4.804682 43 1 0 5.584102 6.553612 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741255 5.170707 4.307263 0.981273 0.000000 6 N 7.589864 7.086887 4.046098 4.788924 4.064317 7 N 5.581874 6.126677 4.044490 2.738482 1.906445 8 N 5.633504 6.235527 2.971395 2.934369 2.477741 9 N 2.563391 5.677278 5.379109 4.199815 5.166356 10 N 9.356828 11.821650 12.321502 11.744673 12.724113 11 C 6.830275 6.646168 4.508562 3.997275 3.125302 12 C 6.898488 6.812645 2.994236 4.224441 3.717104 13 C 4.677971 6.148059 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708644 3.696996 2.424991 2.484034 2.968258 16 C 3.604554 2.336849 3.596016 2.817369 3.214984 17 C 4.710568 1.342356 3.981876 4.140294 4.435286 18 C 5.629579 2.405208 3.562448 5.053947 5.379200 19 C 5.814375 3.568562 2.343610 4.846178 5.136109 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906753 3.875366 23 C 1.715912 6.063438 7.091480 4.511564 5.438197 24 C 2.544903 6.217061 6.698501 4.942609 5.918346 25 C 3.991265 7.245472 7.752227 6.396092 7.374557 26 C 4.710633 8.115972 9.086999 7.369072 8.333692 27 C 6.084305 9.204544 10.130036 8.698926 9.670233 28 C 6.771847 9.514525 10.021811 9.166199 10.145847 29 C 6.299675 8.790277 8.834029 8.411505 9.381956 30 C 4.983756 7.644071 7.621982 7.028214 7.998077 31 C 8.202167 10.775403 11.278854 10.592571 11.572157 32 H 7.343925 6.962239 5.486171 4.580628 3.628358 33 H 7.404246 7.239261 2.698339 4.914014 4.560559 34 H 3.022842 2.588267 4.469084 2.447070 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399677 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671233 8.125254 5.281361 6.152030 38 H 4.437069 8.114375 9.422842 7.231058 8.163053 39 H 6.782661 9.960867 11.144143 9.495267 10.453882 40 H 7.123322 9.272182 8.975387 9.023985 9.976785 41 H 4.913297 7.227469 6.696774 6.570989 7.513779 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149266 0.000000 10 N 15.709623 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882706 12.303766 14 C 4.483343 2.898641 2.443800 3.775277 11.366479 15 C 4.980076 3.824386 3.323742 3.617466 10.991853 16 C 5.603721 4.330738 4.245943 4.051070 11.169172 17 C 6.216196 5.305018 5.188445 4.849302 11.420430 18 C 6.505449 5.979318 5.563674 5.113695 11.275425 19 C 5.742622 5.452293 4.777918 5.061769 11.472117 20 C 4.829474 4.354603 3.568261 4.541837 11.492221 21 C 5.804794 4.367166 3.777133 2.407460 9.941463 22 C 7.095816 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770744 24 C 9.314496 7.569954 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040878 9.745076 3.741905 4.827104 27 C 13.057289 11.340520 10.975691 4.876792 3.506118 28 C 13.242117 11.693246 11.177444 5.071496 2.591436 29 C 12.212569 10.805526 10.180393 4.217097 3.508166 30 C 10.884716 9.434443 8.843244 2.833002 4.829710 31 C 14.602450 13.098035 12.545062 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348443 14.522012 34 H 5.889408 4.294805 4.493372 4.148696 11.268034 35 H 7.551653 7.062990 6.644056 5.529815 11.009374 36 H 6.067868 4.913156 4.058844 2.554947 9.686198 37 H 10.035473 8.012590 8.053841 3.344276 7.738806 38 H 11.857956 9.953878 9.800543 4.101634 5.628009 39 H 13.965014 12.177806 11.882000 5.842637 3.485584 40 H 12.535092 11.281356 10.550624 4.846351 3.489158 41 H 10.109792 8.807358 8.109423 2.451207 5.648230 42 H 3.933032 3.307922 2.066826 4.950826 12.109476 43 H 4.152504 2.770316 2.082224 5.049821 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748504 4.147520 2.688463 1.558146 0.000000 16 C 5.153485 5.059479 3.900182 2.590438 1.483725 17 C 5.908325 5.761673 4.991183 3.821418 2.455346 18 C 6.492115 5.910992 5.304214 4.363910 2.818570 19 C 5.941259 4.987332 4.491116 3.864087 2.422902 20 C 4.984038 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288916 6.184712 5.986744 26 C 11.294784 10.882616 8.483293 7.339635 7.202421 27 C 12.588225 12.072726 9.678475 8.584250 8.376413 28 C 12.910125 12.179152 9.842124 8.843018 8.525799 29 C 11.985289 11.104994 8.839446 7.917170 7.532850 30 C 10.620927 9.802402 7.515880 6.549920 6.205123 31 C 14.307709 13.514887 11.197308 10.235468 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047588 4.417636 34 H 5.199851 5.465483 4.172769 2.767811 2.221938 35 H 7.560448 6.962906 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732026 5.879290 38 H 11.216934 11.001130 8.601459 7.405147 7.374335 39 H 13.435906 13.013463 10.601836 9.482852 9.313167 40 H 12.418659 11.381281 9.209816 8.389556 7.931436 41 H 9.949244 8.987069 6.786366 5.912690 5.499358 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128122 4.172699 4.686529 4.607343 3.886696 23 C 4.790081 5.656429 6.386693 6.666194 6.162328 24 C 4.884362 5.635029 6.061658 6.220486 5.790628 25 C 6.137219 6.716035 6.954545 7.133713 6.849805 26 C 7.198865 7.755508 8.104067 8.401466 8.147719 27 C 8.404913 8.860928 9.076027 9.369861 9.204993 28 C 8.695298 9.062517 9.054519 9.247622 9.157036 29 C 7.845684 8.196738 8.046622 8.117313 8.028838 30 C 6.539394 6.989634 6.936542 6.983343 6.796694 31 C 10.057143 10.353663 10.262104 10.457769 10.434411 32 H 5.712755 6.406063 7.117417 6.712063 5.849992 33 H 5.494574 6.094560 5.990098 4.894989 3.895445 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697516 2.720655 37 H 5.621164 6.436071 7.254278 7.636088 7.173250 38 H 7.241226 7.862625 8.393966 8.766131 8.459448 39 H 9.260075 9.711629 9.997670 10.354996 10.196822 40 H 8.343296 8.613580 8.285632 8.266379 8.245397 41 H 5.996378 6.431545 6.234599 6.137970 5.939586 42 H 4.294286 5.224990 5.239456 4.222167 2.925572 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471966 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484214 10.919358 33 H 5.014042 6.459854 8.786275 8.610978 9.787372 34 H 2.967343 3.102829 4.351222 4.743595 6.085923 35 H 4.877096 5.313051 6.774163 6.362226 7.073206 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306314 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925265 6.141062 5.894620 4.628627 3.402082 41 H 4.447609 3.718431 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028474 6.063866 7.327119 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072762 12.192601 12.176359 11.025960 9.778852 34 H 7.005832 8.283795 8.744252 8.033619 6.708537 35 H 8.162837 9.021098 8.927837 7.947533 6.963032 36 H 6.255250 7.311951 7.287595 6.188076 4.900788 37 H 2.916134 4.251984 5.292862 5.313954 4.314293 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622700 9.728037 9.736731 8.631435 7.368783 43 H 8.446375 9.647122 9.872859 8.940205 7.632252 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136869 5.622684 6.053736 0.000000 35 H 10.050447 8.158388 6.985634 4.186687 0.000000 36 H 8.601264 6.922395 4.898858 3.975930 5.121000 37 H 6.633200 9.729433 9.759405 5.055986 7.586251 38 H 4.580809 11.775665 11.292006 6.888548 8.508529 39 H 2.671459 14.060661 13.174310 9.059504 9.920868 40 H 2.672927 13.270475 11.201628 8.650066 8.128377 41 H 4.597317 10.792741 8.889340 6.311446 6.307739 42 H 11.037760 5.196472 2.577769 4.780638 6.213936 43 H 11.225319 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619244 2.249332 0.000000 39 H 8.315932 4.701400 2.453659 0.000000 40 H 6.497791 6.335633 4.948827 4.293529 0.000000 41 H 4.081656 4.784157 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872180 10.704145 8.879243 43 H 3.184678 6.905693 8.509057 10.529513 9.356896 41 42 43 41 H 0.000000 42 H 6.531896 0.000000 43 H 6.980850 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429394530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000028 -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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2256 2135. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000668 0.000000086 -0.000000229 2 9 0.000000321 0.000001180 -0.000000164 3 9 0.000000705 -0.000000265 0.000000286 4 8 -0.000000426 -0.000000161 -0.000000091 5 1 -0.000000435 -0.000000108 -0.000000084 6 7 0.000000281 -0.000000475 0.000000212 7 7 -0.000000215 -0.000000350 -0.000000010 8 7 0.000000085 -0.000000501 0.000000191 9 7 -0.000000111 -0.000000085 0.000000031 10 7 -0.000000006 0.000000057 -0.000000033 11 6 -0.000000040 -0.000000269 0.000000023 12 6 0.000000382 -0.000000572 0.000000150 13 6 0.000000082 -0.000000580 0.000000133 14 6 -0.000000040 -0.000000267 0.000000020 15 6 0.000000321 0.000000180 0.000000069 16 6 0.000000092 0.000000500 -0.000000090 17 6 0.000000284 0.000000782 -0.000000071 18 6 0.000000817 0.000000756 0.000000023 19 6 0.000001043 0.000000244 0.000000205 20 6 0.000000628 0.000000215 0.000000095 21 6 0.000000029 -0.000000171 0.000000074 22 6 -0.000000222 -0.000000062 -0.000000028 23 6 -0.000000710 0.000000199 -0.000000218 24 6 -0.000000376 0.000000053 -0.000000120 25 6 -0.000000308 0.000000053 -0.000000106 26 6 -0.000000565 0.000000180 -0.000000211 27 6 -0.000000509 0.000000143 -0.000000183 28 6 -0.000000151 0.000000046 -0.000000066 29 6 0.000000135 -0.000000040 0.000000011 30 6 0.000000034 -0.000000071 0.000000008 31 6 -0.000000100 0.000000088 0.000000029 32 1 -0.000000223 -0.000000171 -0.000000020 33 1 0.000000634 -0.000000701 0.000000333 34 1 -0.000000183 0.000000494 -0.000000161 35 1 0.000000903 0.000000969 0.000000072 36 1 0.000000260 -0.000000384 0.000000156 37 1 -0.000000956 0.000000280 -0.000000325 38 1 -0.000000845 0.000000250 -0.000000280 39 1 -0.000000713 0.000000252 -0.000000240 40 1 0.000000386 -0.000000124 0.000000139 41 1 0.000000246 -0.000000138 0.000000102 42 1 0.000000320 -0.000000692 0.000000240 43 1 -0.000000183 -0.000000822 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000025 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= 5.14D-11 DEPred=-2.21D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.04098573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63672 0.36328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 -0.00000 0.00000 3.29630 R2 3.24260 -0.00000 -0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 -0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 -0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 -0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 -0.00000 0.00000 0.00000 2.80384 R24 2.78480 -0.00000 -0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00008 D110 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.458054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674426 5.298330 7.287584 2 9 0 -1.138057 7.910575 3.752477 3 9 0 3.818686 9.714059 3.890297 4 8 0 3.131793 5.688420 4.876425 5 1 0 3.392936 5.428575 3.966930 6 7 0 5.362003 7.361406 0.982702 7 7 0 4.546649 5.968698 2.548571 8 7 0 5.013005 7.103287 3.124365 9 7 0 2.002967 7.549959 8.467924 10 7 0 -0.396941 9.351706 15.462535 11 6 0 4.776050 6.175419 1.265683 12 6 0 5.488613 7.918874 2.171544 13 6 0 4.923095 7.276434 4.564228 14 6 0 3.513665 7.003139 5.051567 15 6 0 2.371909 8.053203 4.904682 16 6 0 1.031610 7.535111 4.535059 17 6 0 0.075975 8.370231 4.094184 18 6 0 0.272275 9.802957 4.216031 19 6 0 1.549426 10.217245 4.189910 20 6 0 2.586969 9.407344 4.364589 21 6 0 3.010212 7.632041 6.282842 22 6 0 2.259044 6.940579 7.350212 23 6 0 1.041826 5.497512 8.870145 24 6 0 1.310591 6.747815 9.347475 25 6 0 0.937085 7.290388 10.666671 26 6 0 0.276696 6.508472 11.620248 27 6 0 -0.068655 7.033714 12.852553 28 6 0 0.244925 8.362051 13.155127 29 6 0 0.905582 9.152200 12.211249 30 6 0 1.246234 8.617248 10.980721 31 6 0 -0.110368 8.910294 14.432077 32 1 0 4.511035 5.444716 0.515180 33 1 0 5.902957 8.892665 2.386243 34 1 0 0.828073 6.477925 4.636205 35 1 0 -0.575461 10.420213 4.506585 36 1 0 3.610381 8.438046 6.691616 37 1 0 0.516753 4.688290 9.354603 38 1 0 0.028867 5.475514 11.404419 39 1 0 -0.579969 6.420437 13.585446 40 1 0 1.148410 10.182065 12.446475 41 1 0 1.757936 9.222399 10.243120 42 1 0 5.251694 8.282833 4.804684 43 1 0 5.584099 6.553609 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218320 0.000000 3 F 5.969764 5.276443 0.000000 4 O 2.844254 4.942960 4.201195 0.000000 5 H 3.741255 5.170707 4.307263 0.981273 0.000000 6 N 7.589865 7.086891 4.046099 4.788925 4.064318 7 N 5.581874 6.126676 4.044489 2.738481 1.906445 8 N 5.633505 6.235528 2.971394 2.934369 2.477741 9 N 2.563391 5.677280 5.379111 4.199814 5.166356 10 N 9.356828 11.821656 12.321505 11.744673 12.724113 11 C 6.830275 6.646170 4.508561 3.997275 3.125303 12 C 6.898489 6.812648 2.994238 4.224442 3.717105 13 C 4.677972 6.148060 2.759695 2.414129 2.472395 14 C 3.359903 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424992 2.484034 2.968257 16 C 3.604552 2.336849 3.596016 2.817369 3.214984 17 C 4.710566 1.342356 3.981876 4.140294 4.435286 18 C 5.629576 2.405208 3.562448 5.053947 5.379200 19 C 5.814373 3.568562 2.343610 4.846178 5.136108 20 C 5.124513 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700605 2.906753 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438197 24 C 2.544903 6.217064 6.698502 4.942608 5.918346 25 C 3.991265 7.245476 7.752229 6.396092 7.374556 26 C 4.710633 8.115986 9.087003 7.369071 8.333691 27 C 6.084305 9.204558 10.130040 8.698925 9.670232 28 C 6.771847 9.514530 10.021814 9.166199 10.145847 29 C 6.299675 8.790273 8.834030 8.411505 9.381956 30 C 4.983756 7.644066 7.621983 7.028214 7.998077 31 C 8.202167 10.775409 11.278857 10.592571 11.572156 32 H 7.343925 6.962240 5.486169 4.580628 3.628358 33 H 7.404247 7.239266 2.698343 4.914016 4.560560 34 H 3.022842 2.588267 4.469084 2.447070 2.850892 35 H 6.247371 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085286 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281361 6.152030 38 H 4.437069 8.114397 9.422846 7.231057 8.163051 39 H 6.782661 9.960886 11.144148 9.495266 10.453881 40 H 7.123322 9.272173 8.975388 9.023986 9.976786 41 H 4.913297 7.227455 6.696774 6.570990 7.513780 42 H 5.279101 6.486496 2.222166 3.351135 3.507649 43 H 4.676417 6.979386 3.801265 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206536 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206264 14.606272 13 C 3.609320 2.432028 1.453021 4.882705 12.303764 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980078 3.824385 3.323742 3.617467 10.991855 16 C 5.603723 4.330737 4.245944 4.051072 11.169177 17 C 6.216200 5.305017 5.188445 4.849304 11.420436 18 C 6.505453 5.979317 5.563675 5.113696 11.275430 19 C 5.742626 5.452292 4.777919 5.061770 11.472121 20 C 4.829476 4.354602 3.568261 4.541839 11.492224 21 C 5.804795 4.367165 3.777134 2.407460 9.941463 22 C 7.095818 5.406796 5.046638 1.298538 8.870038 23 C 9.184214 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647263 8.982170 8.575227 2.457228 5.387853 26 C 11.821389 10.040876 9.745073 3.741905 4.827104 27 C 13.057289 11.340518 10.975689 4.876792 3.506118 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212571 10.805526 10.180394 4.217097 3.508166 30 C 10.884718 9.434443 8.843245 2.833002 4.829710 31 C 14.602451 13.098035 12.545062 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348445 14.522013 34 H 5.889409 4.294803 4.493372 4.148699 11.268039 35 H 7.551658 7.062990 6.644057 5.529816 11.009379 36 H 6.067869 4.913156 4.058844 2.554946 9.686197 37 H 10.035474 8.012590 8.053842 3.344276 7.738806 38 H 11.857956 9.953875 9.800539 4.101633 5.628009 39 H 13.965014 12.177804 11.881997 5.842637 3.485584 40 H 12.535094 11.281357 10.550626 4.846351 3.489158 41 H 10.109794 8.807359 8.109426 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950825 12.109474 43 H 4.152504 2.770317 2.082225 5.049820 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610198 1.516141 0.000000 15 C 4.748504 4.147522 2.688463 1.558145 0.000000 16 C 5.153486 5.059482 3.900182 2.590438 1.483726 17 C 5.908327 5.761677 4.991183 3.821418 2.455346 18 C 6.492116 5.910996 5.304214 4.363909 2.818570 19 C 5.941260 4.987335 4.491116 3.864086 2.422902 20 C 4.984039 3.929953 3.168299 2.666628 1.473652 21 C 5.514691 4.809108 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385776 6.017397 4.834619 4.750667 25 C 10.215645 9.658084 7.288915 6.184712 5.986746 26 C 11.294783 10.882616 8.483290 7.339634 7.202425 27 C 12.588225 12.072726 9.678472 8.584249 8.376417 28 C 12.910125 12.179153 9.842122 8.843018 8.525801 29 C 11.985289 11.104996 8.839447 7.917171 7.532849 30 C 10.620928 9.802404 7.515881 6.549920 6.205122 31 C 14.307710 13.514887 11.197307 10.235468 9.882690 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047590 4.417639 34 H 5.199851 5.465485 4.172769 2.767811 2.221938 35 H 7.560450 6.962910 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261955 9.314098 7.004430 5.732026 5.879289 38 H 11.216933 11.001128 8.601453 7.405145 7.374341 39 H 13.435905 13.013461 10.601831 9.482851 9.313172 40 H 12.418660 11.381284 9.209818 8.389557 7.931434 41 H 9.949245 8.987073 6.786370 5.912691 5.499355 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364673 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059665 3.632841 2.647740 22 C 3.128122 4.172699 4.686528 4.607342 3.886696 23 C 4.790082 5.656429 6.386693 6.666193 6.162328 24 C 4.884364 5.635031 6.061659 6.220487 5.790629 25 C 6.137222 6.716038 6.954548 7.133714 6.849807 26 C 7.198874 7.755519 8.104078 8.401473 8.147724 27 C 8.404921 8.860939 9.076038 9.369869 9.204999 28 C 8.695302 9.062522 9.054523 9.247625 9.157039 29 C 7.845684 8.196735 8.046619 8.117310 8.028837 30 C 6.539392 6.989630 6.936536 6.983339 6.796692 31 C 10.057147 10.353668 10.262108 10.457773 10.434414 32 H 5.712755 6.406064 7.117418 6.712064 5.849992 33 H 5.494578 6.094565 5.990103 4.894994 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088156 2.157921 3.323708 36 H 3.480817 4.386716 4.374294 3.697515 2.720655 37 H 5.621163 6.436069 7.254276 7.636086 7.173250 38 H 7.241239 7.862642 8.393982 8.766142 8.459455 39 H 9.260086 9.711644 9.997685 10.355007 10.196829 40 H 8.343292 8.613573 8.285623 8.266373 8.245394 41 H 5.996370 6.431532 6.234584 6.137959 5.939581 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587317 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046747 9.484215 10.919358 33 H 5.014044 6.459855 8.786276 8.610979 9.787373 34 H 2.967344 3.102831 4.351224 4.743598 6.085927 35 H 4.877094 5.313049 6.774162 6.362226 7.073208 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729307 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141062 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061718 6.028473 6.063864 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453200 1.434366 2.454129 3.719960 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192601 12.176360 11.025963 9.778854 34 H 7.005841 8.283804 8.744256 8.033619 6.708536 35 H 8.162848 9.021110 8.927841 7.947527 6.963024 36 H 6.255248 7.311949 7.287595 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728033 9.736730 8.631436 7.368785 43 H 8.446368 9.647115 9.872856 8.940207 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068099 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136873 5.622683 6.053738 0.000000 35 H 10.050451 8.158390 6.985639 4.186687 0.000000 36 H 8.601263 6.922396 4.898860 3.975931 5.120998 37 H 6.633200 9.729433 9.759407 5.055986 7.586248 38 H 4.580810 11.775665 11.292004 6.888561 8.508547 39 H 2.671459 14.060661 13.174309 9.059515 9.920885 40 H 2.672927 13.270476 11.201632 8.650063 8.128364 41 H 4.597318 10.792741 8.889345 6.311441 6.307721 42 H 11.037759 5.196472 2.577770 4.780638 6.213936 43 H 11.225316 4.789994 3.559141 4.774577 7.292867 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619241 2.249333 0.000000 39 H 8.315929 4.701401 2.453659 0.000000 40 H 6.497793 6.335632 4.948827 4.293529 0.000000 41 H 4.081659 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872174 10.704140 8.879246 43 H 3.184677 6.905693 8.509046 10.529503 9.356900 41 42 43 41 H 0.000000 42 H 6.531900 0.000000 43 H 6.980857 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428294865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3324 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2482 1730. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000644 0.000000146 -0.000000186 2 9 0.000000193 0.000001146 -0.000000193 3 9 0.000000666 -0.000000246 0.000000304 4 8 -0.000000391 -0.000000085 -0.000000115 5 1 -0.000000444 -0.000000122 -0.000000064 6 7 0.000000280 -0.000000403 0.000000103 7 7 -0.000000134 -0.000000276 0.000000034 8 7 0.000000084 -0.000000548 0.000000059 9 7 -0.000000097 -0.000000045 -0.000000061 10 7 -0.000000034 0.000000081 0.000000013 11 6 -0.000000090 -0.000000351 0.000000108 12 6 0.000000353 -0.000000582 0.000000341 13 6 0.000000053 -0.000000584 0.000000142 14 6 -0.000000071 -0.000000244 0.000000039 15 6 0.000000211 0.000000182 0.000000000 16 6 0.000000204 0.000000491 -0.000000031 17 6 0.000000455 0.000000742 -0.000000030 18 6 0.000000739 0.000000725 0.000000033 19 6 0.000001061 0.000000431 0.000000155 20 6 0.000000695 -0.000000018 0.000000157 21 6 0.000000048 -0.000000192 0.000000047 22 6 -0.000000184 -0.000000078 -0.000000088 23 6 -0.000000701 0.000000137 -0.000000236 24 6 -0.000000407 0.000000023 -0.000000088 25 6 -0.000000301 0.000000067 -0.000000084 26 6 -0.000000624 0.000000170 -0.000000171 27 6 -0.000000518 0.000000266 -0.000000156 28 6 -0.000000170 0.000000066 -0.000000022 29 6 0.000000103 -0.000000097 0.000000127 30 6 0.000000074 -0.000000041 0.000000056 31 6 -0.000000024 -0.000000005 -0.000000186 32 1 -0.000000221 -0.000000169 -0.000000037 33 1 0.000000632 -0.000000704 0.000000312 34 1 -0.000000178 0.000000594 -0.000000167 35 1 0.000000897 0.000000987 0.000000065 36 1 0.000000234 -0.000000411 0.000000142 37 1 -0.000000957 0.000000270 -0.000000316 38 1 -0.000000887 0.000000257 -0.000000306 39 1 -0.000000745 0.000000272 -0.000000285 40 1 0.000000423 -0.000000163 0.000000135 41 1 0.000000291 -0.000000146 0.000000102 42 1 0.000000309 -0.000000738 0.000000231 43 1 -0.000000181 -0.000000808 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001146 RMS 0.000000379 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 0.000000041 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= -4.05D-11 DEPred=-4.46D-12 R= 9.08D+00 Trust test= 9.08D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.06340280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32009 0.67991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 -0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 -0.00000 0.00000 2.53669 R4 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 -0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 -0.00000 0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 -0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 -0.00000 0.00000 2.49282 R9 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 -0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 -0.00000 0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 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0.00000 0.00000 -0.00000 0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.035421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674433 5.298328 7.287587 2 9 0 -1.138057 7.910571 3.752482 3 9 0 3.818685 9.714059 3.890297 4 8 0 3.131795 5.688420 4.876426 5 1 0 3.392938 5.428575 3.966930 6 7 0 5.361998 7.361408 0.982700 7 7 0 4.546650 5.968698 2.548570 8 7 0 5.013005 7.103288 3.124364 9 7 0 2.002968 7.549959 8.467925 10 7 0 -0.396947 9.351707 15.462532 11 6 0 4.776048 6.175419 1.265682 12 6 0 5.488609 7.918876 2.171541 13 6 0 4.923096 7.276436 4.564227 14 6 0 3.513666 7.003140 5.051568 15 6 0 2.371909 8.053203 4.904683 16 6 0 1.031611 7.535109 4.535062 17 6 0 0.075975 8.370228 4.094186 18 6 0 0.272274 9.802954 4.216032 19 6 0 1.549424 10.217243 4.189910 20 6 0 2.586968 9.407344 4.364589 21 6 0 3.010215 7.632042 6.282843 22 6 0 2.259048 6.940578 7.350213 23 6 0 1.041832 5.497510 8.870147 24 6 0 1.310594 6.747814 9.347475 25 6 0 0.937086 7.290388 10.666671 26 6 0 0.276687 6.508475 11.620244 27 6 0 -0.068666 7.033717 12.852548 28 6 0 0.244923 8.362051 13.155125 29 6 0 0.905589 9.152197 12.211252 30 6 0 1.246243 8.617245 10.980725 31 6 0 -0.110372 8.910295 14.432075 32 1 0 4.511033 5.444716 0.515180 33 1 0 5.902951 8.892669 2.386239 34 1 0 0.828074 6.477924 4.636209 35 1 0 -0.575463 10.420211 4.506585 36 1 0 3.610383 8.438047 6.691616 37 1 0 0.516761 4.688287 9.354606 38 1 0 0.028851 5.475519 11.404411 39 1 0 -0.579987 6.420443 13.585438 40 1 0 1.148423 10.182061 12.446481 41 1 0 1.757952 9.222394 10.243127 42 1 0 5.251694 8.282834 4.804682 43 1 0 5.584101 6.553611 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170707 4.307263 0.981273 0.000000 6 N 7.589863 7.086888 4.046098 4.788924 4.064317 7 N 5.581873 6.126677 4.044489 2.738482 1.906445 8 N 5.633504 6.235527 2.971394 2.934369 2.477741 9 N 2.563391 5.677278 5.379111 4.199814 5.166356 10 N 9.356828 11.821650 12.321505 11.744673 12.724113 11 C 6.830274 6.646169 4.508561 3.997275 3.125302 12 C 6.898488 6.812646 2.994236 4.224441 3.717104 13 C 4.677971 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817369 3.214984 17 C 4.710567 1.342356 3.981876 4.140294 4.435286 18 C 5.629579 2.405208 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273026 2.402177 3.219502 22 C 1.744328 5.042309 4.700604 2.906752 3.875366 23 C 1.715912 6.063438 7.091481 4.511563 5.438196 24 C 2.544903 6.217061 6.698502 4.942608 5.918345 25 C 3.991265 7.245472 7.752228 6.396092 7.374556 26 C 4.710633 8.115975 9.087001 7.369071 8.333691 27 C 6.084305 9.204547 10.130039 8.698926 9.670232 28 C 6.771847 9.514525 10.021814 9.166199 10.145847 29 C 6.299675 8.790274 8.834031 8.411505 9.381956 30 C 4.983756 7.644068 7.621983 7.028214 7.998077 31 C 8.202167 10.775403 11.278857 10.592571 11.572156 32 H 7.343924 6.962240 5.486170 4.580628 3.628358 33 H 7.404245 7.239263 2.698339 4.914015 4.560559 34 H 3.022841 2.588267 4.469084 2.447070 2.850893 35 H 6.247374 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085285 3.329325 4.065478 37 H 2.446410 6.671232 8.125255 5.281360 6.152029 38 H 4.437069 8.114381 9.422844 7.231057 8.163051 39 H 6.782661 9.960871 11.144146 9.495266 10.453881 40 H 7.123322 9.272178 8.975389 9.023985 9.976786 41 H 4.913297 7.227464 6.696776 6.570989 7.513780 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882706 12.303766 14 C 4.483343 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824386 3.323742 3.617466 10.991854 16 C 5.603722 4.330738 4.245944 4.051070 11.169173 17 C 6.216197 5.305018 5.188445 4.849302 11.420431 18 C 6.505449 5.979318 5.563674 5.113696 11.275427 19 C 5.742622 5.452293 4.777918 5.061770 11.472119 20 C 4.829474 4.354602 3.568261 4.541838 11.492223 21 C 5.804794 4.367166 3.777134 2.407460 9.941464 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040877 9.745075 3.741905 4.827104 27 C 13.057289 11.340519 10.975691 4.876792 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212570 10.805526 10.180394 4.217097 3.508166 30 C 10.884717 9.434443 8.843245 2.833002 4.829710 31 C 14.602451 13.098035 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889409 4.294805 4.493373 4.148696 11.268033 35 H 7.551654 7.062990 6.644056 5.529816 11.009375 36 H 6.067868 4.913156 4.058844 2.554947 9.686199 37 H 10.035472 8.012589 8.053841 3.344276 7.738806 38 H 11.857955 9.953877 9.800541 4.101633 5.628009 39 H 13.965014 12.177805 11.881999 5.842637 3.485584 40 H 12.535094 11.281357 10.550626 4.846351 3.489158 41 H 10.109793 8.807359 8.109425 2.451207 5.648230 42 H 3.933032 3.307923 2.066826 4.950826 12.109476 43 H 4.152504 2.770316 2.082225 5.049821 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748504 4.147520 2.688463 1.558145 0.000000 16 C 5.153486 5.059480 3.900182 2.590438 1.483726 17 C 5.908326 5.761674 4.991183 3.821418 2.455346 18 C 6.492115 5.910993 5.304214 4.363910 2.818570 19 C 5.941259 4.987332 4.491116 3.864086 2.422902 20 C 4.984038 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181081 3.869324 2.619494 2.689105 23 C 8.498930 8.396913 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288916 6.184712 5.986744 26 C 11.294783 10.882616 8.483292 7.339634 7.202422 27 C 12.588225 12.072726 9.678474 8.584250 8.376414 28 C 12.910125 12.179153 9.842124 8.843018 8.525799 29 C 11.985289 11.104996 8.839447 7.917171 7.532850 30 C 10.620928 9.802403 7.515881 6.549920 6.205123 31 C 14.307710 13.514888 11.197309 10.235469 9.882688 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417637 34 H 5.199852 5.465484 4.172769 2.767811 2.221938 35 H 7.560448 6.962907 6.334098 5.356711 3.801080 36 H 5.993248 4.922229 2.756508 2.181300 2.207951 37 H 9.261953 9.314096 7.004429 5.732026 5.879289 38 H 11.216933 11.001129 8.601457 7.405146 7.374337 39 H 13.435905 13.013462 10.601835 9.482852 9.313168 40 H 12.418660 11.381283 9.209818 8.389557 7.931435 41 H 9.949245 8.987071 6.786368 5.912691 5.499357 42 H 4.146319 2.668712 1.085649 2.172398 2.890656 43 H 3.887884 3.187088 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172699 4.686529 4.607343 3.886697 23 C 4.790081 5.656429 6.386694 6.666194 6.162328 24 C 4.884362 5.635029 6.061658 6.220487 5.790629 25 C 6.137219 6.716035 6.954546 7.133714 6.849807 26 C 7.198867 7.755511 8.104071 8.401469 8.147721 27 C 8.404915 8.860930 9.076031 9.369864 9.204996 28 C 8.695298 9.062518 9.054521 9.247624 9.157038 29 C 7.845683 8.196736 8.046621 8.117313 8.028838 30 C 6.539393 6.989632 6.936541 6.983343 6.796694 31 C 10.057143 10.353663 10.262105 10.457771 10.434413 32 H 5.712755 6.406064 7.117417 6.712063 5.849991 33 H 5.494575 6.094561 5.990098 4.894989 3.895446 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374296 3.697516 2.720656 37 H 5.621163 6.436070 7.254277 7.636087 7.173250 38 H 7.241229 7.862630 8.393971 8.766135 8.459451 39 H 9.260078 9.711633 9.997675 10.355000 10.196825 40 H 8.343294 8.613577 8.285629 8.266378 8.245397 41 H 5.996375 6.431540 6.234594 6.137967 5.939586 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014042 6.459854 8.786275 8.610978 9.787373 34 H 2.967343 3.102829 4.351222 4.743595 6.085923 35 H 4.877095 5.313051 6.774163 6.362226 7.073207 36 H 1.084869 2.121855 4.471041 3.898654 4.925922 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870859 5.071102 4.652074 3.402575 40 H 6.925266 6.141062 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028473 6.063865 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932464 13.255536 13.655723 12.788383 11.412775 33 H 11.072762 12.192601 12.176360 11.025962 9.778853 34 H 7.005833 8.283796 8.744252 8.033618 6.708535 35 H 8.162841 9.021102 8.927838 7.947531 6.963029 36 H 6.255249 7.311951 7.287596 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622699 9.728036 9.736732 8.631437 7.368785 43 H 8.446373 9.647120 9.872859 8.940207 7.632253 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136868 5.622685 6.053736 0.000000 35 H 10.050448 8.158389 6.985635 4.186687 0.000000 36 H 8.601264 6.922396 4.898858 3.975930 5.121000 37 H 6.633200 9.729432 9.759405 5.055985 7.586251 38 H 4.580809 11.775664 11.292005 6.888551 8.508535 39 H 2.671459 14.060661 13.174310 9.059505 9.920873 40 H 2.672927 13.270476 11.201631 8.650064 8.128372 41 H 4.597318 10.792741 8.889343 6.311443 6.307733 42 H 11.037761 5.196472 2.577769 4.780638 6.213936 43 H 11.225319 4.789994 3.559142 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619244 2.249332 0.000000 39 H 8.315931 4.701400 2.453659 0.000000 40 H 6.497792 6.335633 4.948827 4.293529 0.000000 41 H 4.081658 4.784157 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872178 10.704144 8.879245 43 H 3.184677 6.905693 8.509053 10.529510 9.356899 41 42 43 41 H 0.000000 42 H 6.531898 0.000000 43 H 6.980853 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429413922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000010 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. 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 2.89D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1191 237. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000666 0.000000203 -0.000000179 2 9 0.000000211 0.000001159 -0.000000202 3 9 0.000000664 -0.000000251 0.000000311 4 8 -0.000000380 -0.000000081 -0.000000121 5 1 -0.000000445 -0.000000126 -0.000000058 6 7 0.000000371 -0.000000415 0.000000052 7 7 -0.000000180 -0.000000160 0.000000036 8 7 0.000000064 -0.000000566 0.000000037 9 7 -0.000000005 -0.000000043 -0.000000107 10 7 -0.000000020 0.000000097 0.000000078 11 6 -0.000000129 -0.000000437 0.000000127 12 6 0.000000359 -0.000000580 0.000000454 13 6 0.000000052 -0.000000590 0.000000095 14 6 -0.000000089 -0.000000204 0.000000070 15 6 0.000000176 0.000000133 -0.000000017 16 6 0.000000210 0.000000504 -0.000000035 17 6 0.000000475 0.000000716 -0.000000033 18 6 0.000000664 0.000000714 0.000000052 19 6 0.000000979 0.000000516 0.000000152 20 6 0.000000825 -0.000000085 0.000000174 21 6 0.000000043 -0.000000209 0.000000097 22 6 -0.000000185 -0.000000074 -0.000000119 23 6 -0.000000729 0.000000097 -0.000000270 24 6 -0.000000417 -0.000000002 -0.000000069 25 6 -0.000000313 0.000000070 -0.000000087 26 6 -0.000000596 0.000000125 -0.000000072 27 6 -0.000000412 0.000000378 -0.000000090 28 6 -0.000000177 0.000000104 0.000000045 29 6 -0.000000034 -0.000000156 0.000000202 30 6 0.000000001 0.000000062 0.000000071 31 6 0.000000023 -0.000000109 -0.000000450 32 1 -0.000000218 -0.000000172 -0.000000056 33 1 0.000000645 -0.000000705 0.000000301 34 1 -0.000000174 0.000000616 -0.000000179 35 1 0.000000922 0.000000976 0.000000056 36 1 0.000000228 -0.000000422 0.000000134 37 1 -0.000000976 0.000000271 -0.000000308 38 1 -0.000000822 0.000000229 -0.000000292 39 1 -0.000000662 0.000000250 -0.000000288 40 1 0.000000367 -0.000000172 0.000000086 41 1 0.000000234 -0.000000125 0.000000058 42 1 0.000000311 -0.000000742 0.000000232 43 1 -0.000000196 -0.000000795 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001159 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000071 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= 1.82D-11 DEPred=-7.04D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.13758873D-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: 0.38645 0.61355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 -0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 -0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 -0.00000 0.00000 -0.00000 2.45388 R14 2.60236 0.00000 -0.00000 0.00000 0.00000 2.60236 R15 2.18655 0.00000 -0.00000 0.00000 0.00000 2.18655 R16 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 -0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 -0.00000 0.00000 0.00000 2.94447 R22 2.78054 -0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80384 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 -0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 -0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 0.00000 -0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 -0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 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-0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.011662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674428 5.298330 7.287585 2 9 0 -1.138056 7.910573 3.752476 3 9 0 3.818686 9.714059 3.890299 4 8 0 3.131793 5.688420 4.876426 5 1 0 3.392936 5.428575 3.966931 6 7 0 5.362001 7.361407 0.982702 7 7 0 4.546649 5.968699 2.548571 8 7 0 5.013005 7.103287 3.124365 9 7 0 2.002966 7.549959 8.467924 10 7 0 -0.396941 9.351705 15.462535 11 6 0 4.776049 6.175419 1.265683 12 6 0 5.488612 7.918875 2.171544 13 6 0 4.923095 7.276435 4.564229 14 6 0 3.513665 7.003140 5.051568 15 6 0 2.371908 8.053204 4.904682 16 6 0 1.031610 7.535110 4.535059 17 6 0 0.075975 8.370230 4.094182 18 6 0 0.272275 9.802956 4.216027 19 6 0 1.549425 10.217244 4.189907 20 6 0 2.586969 9.407344 4.364589 21 6 0 3.010212 7.632042 6.282842 22 6 0 2.259045 6.940579 7.350212 23 6 0 1.041828 5.497511 8.870146 24 6 0 1.310591 6.747815 9.347475 25 6 0 0.937085 7.290388 10.666672 26 6 0 0.276693 6.508473 11.620247 27 6 0 -0.068658 7.033715 12.852552 28 6 0 0.244925 8.362050 13.155127 29 6 0 0.905585 9.152199 12.211250 30 6 0 1.246237 8.617247 10.980723 31 6 0 -0.110368 8.910293 14.432077 32 1 0 4.511034 5.444716 0.515181 33 1 0 5.902955 8.892667 2.386243 34 1 0 0.828073 6.477925 4.636207 35 1 0 -0.575462 10.420213 4.506579 36 1 0 3.610381 8.438047 6.691616 37 1 0 0.516756 4.688289 9.354605 38 1 0 0.028861 5.475515 11.404416 39 1 0 -0.579974 6.420439 13.585444 40 1 0 1.148415 10.182063 12.446478 41 1 0 1.757942 9.222398 10.243123 42 1 0 5.251694 8.282833 4.804684 43 1 0 5.584099 6.553610 5.049817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218322 0.000000 3 F 5.969763 5.276444 0.000000 4 O 2.844253 4.942959 4.201195 0.000000 5 H 3.741254 5.170706 4.307263 0.981273 0.000000 6 N 7.589864 7.086888 4.046099 4.788924 4.064318 7 N 5.581873 6.126675 4.044489 2.738482 1.906445 8 N 5.633504 6.235526 2.971394 2.934369 2.477741 9 N 2.563391 5.677281 5.379110 4.199814 5.166356 10 N 9.356828 11.821658 12.321504 11.744672 12.724112 11 C 6.830274 6.646168 4.508562 3.997275 3.125303 12 C 6.898488 6.812646 2.994237 4.224442 3.717105 13 C 4.677971 6.148059 2.759694 2.414129 2.472395 14 C 3.359902 4.914223 2.964906 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596016 2.817368 3.214984 17 C 4.710567 1.342356 3.981876 4.140294 4.435285 18 C 5.629579 2.405208 3.562448 5.053946 5.379199 19 C 5.814375 3.568563 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867080 3.273025 2.402177 3.219502 22 C 1.744328 5.042310 4.700603 2.906752 3.875365 23 C 1.715912 6.063440 7.091480 4.511563 5.438196 24 C 2.544903 6.217065 6.698501 4.942608 5.918345 25 C 3.991265 7.245478 7.752228 6.396092 7.374556 26 C 4.710633 8.115986 9.087001 7.369071 8.333691 27 C 6.084305 9.204558 10.130038 8.698925 9.670232 28 C 6.771847 9.514532 10.021813 9.166199 10.145847 29 C 6.299675 8.790277 8.834030 8.411505 9.381956 30 C 4.983756 7.644070 7.621982 7.028214 7.998077 31 C 8.202167 10.775411 11.278856 10.592570 11.572156 32 H 7.343925 6.962237 5.486170 4.580628 3.628358 33 H 7.404246 7.239264 2.698342 4.914015 4.560559 34 H 3.022841 2.588267 4.469084 2.447069 2.850892 35 H 6.247375 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609316 3.085284 3.329325 4.065478 37 H 2.446410 6.671234 8.125254 5.281360 6.152029 38 H 4.437069 8.114394 9.422844 7.231056 8.163051 39 H 6.782661 9.960885 11.144146 9.495266 10.453880 40 H 7.123322 9.272179 8.975387 9.023985 9.976786 41 H 4.913297 7.227461 6.696773 6.570990 7.513780 42 H 5.279100 6.486496 2.222165 3.351135 3.507649 43 H 4.676415 6.979385 3.801264 2.606227 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709623 14.235669 13.658453 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206263 14.606272 13 C 3.609320 2.432028 1.453021 4.882705 12.303764 14 C 4.483344 2.898641 2.443800 3.775276 11.366479 15 C 4.980077 3.824385 3.323742 3.617467 10.991855 16 C 5.603722 4.330737 4.245943 4.051071 11.169176 17 C 6.216197 5.305016 5.188444 4.849305 11.420437 18 C 6.505449 5.979315 5.563673 5.113699 11.275434 19 C 5.742622 5.452291 4.777917 5.061772 11.472124 20 C 4.829474 4.354601 3.568261 4.541839 11.492224 21 C 5.804795 4.367165 3.777133 2.407460 9.941463 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243486 7.166781 2.301763 7.770744 24 C 9.314496 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040876 9.745074 3.741905 4.827103 27 C 13.057289 11.340518 10.975690 4.876792 3.506117 28 C 13.242118 11.693246 11.177444 5.071496 2.591436 29 C 12.212571 10.805526 10.180394 4.217097 3.508166 30 C 10.884718 9.434443 8.843245 2.833002 4.829710 31 C 14.602451 13.098034 12.545061 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522012 34 H 5.889409 4.294804 4.493373 4.148697 11.268037 35 H 7.551654 7.062988 6.644056 5.529820 11.009385 36 H 6.067868 4.913156 4.058844 2.554947 9.686198 37 H 10.035473 8.012589 8.053841 3.344276 7.738805 38 H 11.857955 9.953875 9.800540 4.101633 5.628009 39 H 13.965014 12.177804 11.881998 5.842637 3.485584 40 H 12.535094 11.281357 10.550626 4.846351 3.489157 41 H 10.109794 8.807359 8.109425 2.451208 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109474 43 H 4.152504 2.770317 2.082224 5.049820 12.329918 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558146 0.000000 16 C 5.153485 5.059481 3.900182 2.590438 1.483725 17 C 5.908325 5.761675 4.991182 3.821418 2.455346 18 C 6.492113 5.910993 5.304213 4.363910 2.818570 19 C 5.941258 4.987332 4.491116 3.864086 2.422902 20 C 4.984038 3.929951 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471400 1.576114 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396913 6.063804 4.791496 4.901589 24 C 8.812060 8.385775 6.017397 4.834619 4.750667 25 C 10.215644 9.658084 7.288915 6.184712 5.986746 26 C 11.294783 10.882616 8.483290 7.339634 7.202425 27 C 12.588225 12.072725 9.678472 8.584249 8.376417 28 C 12.910125 12.179152 9.842122 8.843018 8.525801 29 C 11.985289 11.104996 8.839447 7.917171 7.532850 30 C 10.620928 9.802403 7.515881 6.549920 6.205123 31 C 14.307709 13.514887 11.197307 10.235468 9.882689 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199852 5.465485 4.172769 2.767811 2.221938 35 H 7.560447 6.962907 6.334098 5.356712 3.801080 36 H 5.993247 4.922229 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004429 5.732026 5.879290 38 H 11.216933 11.001128 8.601454 7.405145 7.374340 39 H 13.435905 13.013461 10.601831 9.482851 9.313171 40 H 12.418660 11.381283 9.209818 8.389557 7.931435 41 H 9.949245 8.987072 6.786369 5.912691 5.499356 42 H 4.146319 2.668711 1.085649 2.172398 2.890657 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059667 3.632843 2.647741 22 C 3.128122 4.172700 4.686531 4.607344 3.886697 23 C 4.790082 5.656431 6.386696 6.666196 6.162329 24 C 4.884364 5.635033 6.061662 6.220489 5.790630 25 C 6.137222 6.716039 6.954551 7.133717 6.849808 26 C 7.198873 7.755519 8.104080 8.401475 8.147724 27 C 8.404920 8.860939 9.076040 9.369870 9.204999 28 C 8.695302 9.062523 9.054527 9.247628 9.157039 29 C 7.845685 8.196739 8.046625 8.117315 8.028839 30 C 6.539393 6.989634 6.936543 6.983344 6.796694 31 C 10.057147 10.353669 10.262112 10.457776 10.434415 32 H 5.712754 6.406062 7.117415 6.712061 5.849991 33 H 5.494577 6.094563 5.990100 4.894991 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386717 4.374296 3.697516 2.720655 37 H 5.621164 6.436072 7.254280 7.636089 7.173251 38 H 7.241236 7.862640 8.393982 8.766142 8.459454 39 H 9.260084 9.711643 9.997686 10.355008 10.196828 40 H 8.343294 8.613577 8.285630 8.266378 8.245397 41 H 5.996373 6.431538 6.234592 6.137965 5.939584 42 H 4.294286 5.224990 5.239456 4.222166 2.925572 43 H 4.685454 5.878161 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540253 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796418 29 C 6.471967 5.509339 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459854 8.786275 8.610978 9.787373 34 H 2.967343 3.102829 4.351223 4.743597 6.085925 35 H 4.877097 5.313053 6.774167 6.362231 7.073213 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206893 7.345999 43 H 3.050944 4.061717 6.028472 6.063864 7.327116 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072761 12.192600 12.176359 11.025962 9.778854 34 H 7.005838 8.283801 8.744254 8.033619 6.708535 35 H 8.162852 9.021114 8.927847 7.947536 6.963033 36 H 6.255248 7.311950 7.287595 6.188077 4.900789 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728033 9.736730 8.631436 7.368784 43 H 8.446369 9.647116 9.872856 8.940206 7.632254 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463376 4.162533 0.000000 34 H 10.136871 5.622684 6.053738 0.000000 35 H 10.050457 8.158386 6.985636 4.186687 0.000000 36 H 8.601263 6.922395 4.898859 3.975930 5.121001 37 H 6.633199 9.729432 9.759406 5.055986 7.586254 38 H 4.580809 11.775665 11.292004 6.888557 8.508549 39 H 2.671459 14.060661 13.174308 9.059511 9.920888 40 H 2.672927 13.270476 11.201631 8.650063 8.128375 41 H 4.597317 10.792741 8.889344 6.311442 6.307732 42 H 11.037759 5.196472 2.577769 4.780638 6.213937 43 H 11.225316 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619242 2.249332 0.000000 39 H 8.315930 4.701400 2.453659 0.000000 40 H 6.497793 6.335632 4.948827 4.293529 0.000000 41 H 4.081659 4.784156 4.286893 4.948528 2.479366 42 H 2.505696 7.486132 8.872175 10.704140 8.879245 43 H 3.184677 6.905692 8.509047 10.529504 9.356899 41 42 43 41 H 0.000000 42 H 6.531899 0.000000 43 H 6.980855 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183531 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2428735179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3259 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2237 2145. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000675 0.000000087 -0.000000207 2 9 0.000000298 0.000001180 -0.000000159 3 9 0.000000786 -0.000000235 0.000000247 4 8 -0.000000414 -0.000000135 -0.000000074 5 1 -0.000000428 -0.000000110 -0.000000104 6 7 0.000000281 -0.000000432 0.000000193 7 7 -0.000000189 -0.000000373 0.000000022 8 7 0.000000078 -0.000000511 0.000000132 9 7 -0.000000122 -0.000000071 0.000000023 10 7 -0.000000014 0.000000050 -0.000000058 11 6 -0.000000060 -0.000000282 0.000000047 12 6 0.000000379 -0.000000569 0.000000184 13 6 0.000000063 -0.000000611 0.000000137 14 6 -0.000000050 -0.000000231 0.000000009 15 6 0.000000254 0.000000078 0.000000076 16 6 0.000000123 0.000000508 -0.000000081 17 6 0.000000365 0.000000781 -0.000000084 18 6 0.000000810 0.000000784 0.000000077 19 6 0.000000854 0.000000344 0.000000164 20 6 0.000000674 0.000000119 0.000000150 21 6 0.000000033 -0.000000178 0.000000034 22 6 -0.000000205 -0.000000072 -0.000000012 23 6 -0.000000694 0.000000189 -0.000000217 24 6 -0.000000382 0.000000058 -0.000000115 25 6 -0.000000301 0.000000046 -0.000000112 26 6 -0.000000576 0.000000168 -0.000000245 27 6 -0.000000546 0.000000067 -0.000000220 28 6 -0.000000149 0.000000050 -0.000000087 29 6 0.000000191 -0.000000006 -0.000000040 30 6 0.000000067 -0.000000086 -0.000000007 31 6 -0.000000125 0.000000150 0.000000172 32 1 -0.000000221 -0.000000166 -0.000000018 33 1 0.000000632 -0.000000701 0.000000321 34 1 -0.000000185 0.000000528 -0.000000164 35 1 0.000000945 0.000000945 0.000000057 36 1 0.000000258 -0.000000379 0.000000161 37 1 -0.000000960 0.000000280 -0.000000321 38 1 -0.000000869 0.000000266 -0.000000289 39 1 -0.000000750 0.000000253 -0.000000233 40 1 0.000000409 -0.000000115 0.000000155 41 1 0.000000266 -0.000000148 0.000000113 42 1 0.000000325 -0.000000695 0.000000240 43 1 -0.000000176 -0.000000824 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001180 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000027 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= -3.68D-11 DEPred=-8.01D-12 R= 4.60D+00 Trust test= 4.60D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.18868213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79702 0.20298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 0.00000 0.00000 -0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 0.00000 0.00000 2.55636 R8 2.49282 -0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 -0.00000 -0.00000 0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 -0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 -0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 -0.00000 -0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 -0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 -0.00000 -0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 -0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 -0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 -0.00000 0.00000 -0.00000 2.03989 R36 2.78642 -0.00000 -0.00000 -0.00000 -0.00000 2.78642 R37 2.64347 -0.00000 -0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 -0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 -0.00000 -0.00000 -0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 -0.00000 0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 0.00000 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2.12208 A59 2.08767 -0.00000 -0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A61 2.10931 0.00000 0.00000 0.00000 0.00000 2.10931 A62 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 -0.00000 -0.00000 0.00000 -0.00000 2.07385 A64 2.09159 -0.00000 -0.00000 0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 -0.00000 0.00000 2.10052 A66 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 -0.00000 -0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 0.00000 0.00000 -0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A74 2.07367 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 -0.00000 -0.00000 0.00000 -0.00000 2.10123 A76 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 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-0.00095 D109 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D110 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 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 0.000003 0.000004 YES Predicted change in Energy=-9.166575D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674431 5.298328 7.287586 2 9 0 -1.138057 7.910574 3.752483 3 9 0 3.818686 9.714059 3.890297 4 8 0 3.131795 5.688420 4.876425 5 1 0 3.392936 5.428575 3.966930 6 7 0 5.361999 7.361407 0.982700 7 7 0 4.546649 5.968699 2.548569 8 7 0 5.013005 7.103287 3.124363 9 7 0 2.002969 7.549958 8.467925 10 7 0 -0.396948 9.351708 15.462531 11 6 0 4.776048 6.175419 1.265681 12 6 0 5.488610 7.918875 2.171542 13 6 0 4.923096 7.276435 4.564227 14 6 0 3.513666 7.003139 5.051567 15 6 0 2.371910 8.053203 4.904683 16 6 0 1.031611 7.535110 4.535062 17 6 0 0.075975 8.370230 4.094188 18 6 0 0.272275 9.802956 4.216034 19 6 0 1.549426 10.217244 4.189912 20 6 0 2.586969 9.407344 4.364590 21 6 0 3.010215 7.632041 6.282843 22 6 0 2.259048 6.940578 7.350212 23 6 0 1.041831 5.497510 8.870146 24 6 0 1.310594 6.747814 9.347475 25 6 0 0.937086 7.290388 10.666671 26 6 0 0.276692 6.508474 11.620246 27 6 0 -0.068661 7.033716 12.852550 28 6 0 0.244922 8.362052 13.155125 29 6 0 0.905584 9.152199 12.211249 30 6 0 1.246238 8.617246 10.980723 31 6 0 -0.110373 8.910295 14.432074 32 1 0 4.511032 5.444717 0.515179 33 1 0 5.902954 8.892667 2.386240 34 1 0 0.828074 6.477925 4.636209 35 1 0 -0.575461 10.420213 4.506588 36 1 0 3.610384 8.438045 6.691616 37 1 0 0.516759 4.688288 9.354605 38 1 0 0.028859 5.475516 11.404415 39 1 0 -0.579980 6.420441 13.585441 40 1 0 1.148415 10.182064 12.446477 41 1 0 1.757945 9.222397 10.243123 42 1 0 5.251695 8.282833 4.804682 43 1 0 5.584101 6.553609 5.049815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218321 0.000000 3 F 5.969763 5.276443 0.000000 4 O 2.844253 4.942960 4.201195 0.000000 5 H 3.741254 5.170707 4.307262 0.981273 0.000000 6 N 7.589864 7.086890 4.046098 4.788924 4.064317 7 N 5.581873 6.126677 4.044488 2.738482 1.906445 8 N 5.633504 6.235528 2.971394 2.934369 2.477741 9 N 2.563391 5.677277 5.379111 4.199814 5.166356 10 N 9.356828 11.821647 12.321504 11.744673 12.724113 11 C 6.830275 6.646170 4.508561 3.997275 3.125303 12 C 6.898488 6.812648 2.994236 4.224442 3.717105 13 C 4.677971 6.148060 2.759695 2.414129 2.472395 14 C 3.359902 4.914223 2.964907 1.380213 1.915794 15 C 3.708643 3.696996 2.424991 2.484034 2.968257 16 C 3.604553 2.336849 3.596015 2.817369 3.214984 17 C 4.710566 1.342356 3.981876 4.140294 4.435286 18 C 5.629578 2.405208 3.562448 5.053947 5.379200 19 C 5.814374 3.568562 2.343610 4.846178 5.136108 20 C 5.124514 4.060889 1.355047 3.793311 4.079010 21 C 2.870547 4.867079 3.273026 2.402177 3.219502 22 C 1.744328 5.042308 4.700604 2.906752 3.875366 23 C 1.715912 6.063437 7.091481 4.511563 5.438197 24 C 2.544903 6.217060 6.698502 4.942608 5.918345 25 C 3.991265 7.245471 7.752228 6.396092 7.374556 26 C 4.710633 8.115977 9.087002 7.369071 8.333691 27 C 6.084305 9.204548 10.130039 8.698926 9.670232 28 C 6.771847 9.514522 10.021813 9.166199 10.145847 29 C 6.299675 8.790269 8.834030 8.411505 9.381956 30 C 4.983756 7.644063 7.621983 7.028214 7.998077 31 C 8.202167 10.775400 11.278856 10.592571 11.572156 32 H 7.343925 6.962241 5.486169 4.580628 3.628358 33 H 7.404246 7.239265 2.698341 4.914015 4.560559 34 H 3.022841 2.588267 4.469084 2.447070 2.850892 35 H 6.247373 2.680201 4.492994 6.022490 6.399676 36 H 3.736431 5.609315 3.085286 3.329325 4.065478 37 H 2.446410 6.671230 8.125254 5.281361 6.152030 38 H 4.437069 8.114386 9.422844 7.231057 8.163051 39 H 6.782661 9.960874 11.144146 9.495266 10.453881 40 H 7.123322 9.272171 8.975388 9.023985 9.976786 41 H 4.913297 7.227456 6.696774 6.570990 7.513780 42 H 5.279100 6.486496 2.222166 3.351135 3.507649 43 H 4.676416 6.979386 3.801264 2.606228 2.690640 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633962 6.149266 0.000000 10 N 15.709624 14.235670 13.658454 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440183 12 C 1.319146 2.198325 1.341363 7.206263 14.606273 13 C 3.609320 2.432028 1.453021 4.882705 12.303766 14 C 4.483344 2.898641 2.443800 3.775277 11.366479 15 C 4.980077 3.824385 3.323742 3.617466 10.991853 16 C 5.603723 4.330738 4.245944 4.051070 11.169171 17 C 6.216199 5.305018 5.188445 4.849302 11.420428 18 C 6.505451 5.979317 5.563674 5.113695 11.275424 19 C 5.742624 5.452292 4.777918 5.061769 11.472117 20 C 4.829475 4.354602 3.568261 4.541838 11.492221 21 C 5.804795 4.367165 3.777133 2.407460 9.941463 22 C 7.095817 5.406796 5.046638 1.298538 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770744 24 C 9.314497 7.569953 7.249919 1.377109 6.862206 25 C 10.647262 8.982170 8.575227 2.457228 5.387853 26 C 11.821388 10.040876 9.745074 3.741905 4.827104 27 C 13.057289 11.340519 10.975691 4.876792 3.506118 28 C 13.242118 11.693246 11.177445 5.071496 2.591436 29 C 12.212571 10.805527 10.180394 4.217097 3.508166 30 C 10.884718 9.434444 8.843245 2.833002 4.829710 31 C 14.602451 13.098035 12.545063 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600499 16.210373 33 H 2.146465 3.227306 2.130426 7.348444 14.522013 34 H 5.889410 4.294805 4.493373 4.148696 11.268033 35 H 7.551656 7.062990 6.644057 5.529814 11.009371 36 H 6.067868 4.913156 4.058844 2.554947 9.686198 37 H 10.035473 8.012589 8.053841 3.344276 7.738806 38 H 11.857955 9.953876 9.800541 4.101633 5.628009 39 H 13.965014 12.177805 11.881999 5.842637 3.485584 40 H 12.535094 11.281357 10.550626 4.846351 3.489157 41 H 10.109794 8.807359 8.109425 2.451207 5.648230 42 H 3.933032 3.307922 2.066826 4.950825 12.109476 43 H 4.152504 2.770317 2.082224 5.049821 12.329921 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075740 3.610197 1.516141 0.000000 15 C 4.748504 4.147521 2.688463 1.558145 0.000000 16 C 5.153486 5.059481 3.900182 2.590438 1.483726 17 C 5.908327 5.761676 4.991183 3.821418 2.455346 18 C 6.492116 5.910995 5.304214 4.363909 2.818570 19 C 5.941259 4.987333 4.491116 3.864086 2.422902 20 C 4.984038 3.929952 3.168299 2.666628 1.473652 21 C 5.514691 4.809107 2.595999 1.471401 1.576113 22 C 6.628897 6.181082 3.869324 2.619494 2.689105 23 C 8.498931 8.396914 6.063805 4.791496 4.901589 24 C 8.812060 8.385775 6.017398 4.834619 4.750666 25 C 10.215644 9.658084 7.288916 6.184712 5.986744 26 C 11.294783 10.882616 8.483292 7.339634 7.202423 27 C 12.588225 12.072726 9.678474 8.584249 8.376415 28 C 12.910125 12.179153 9.842124 8.843018 8.525799 29 C 11.985289 11.104996 8.839448 7.917171 7.532848 30 C 10.620928 9.802403 7.515882 6.549920 6.205122 31 C 14.307710 13.514887 11.197309 10.235468 9.882687 32 H 1.080469 3.133793 4.463158 4.899208 5.536045 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199852 5.465485 4.172769 2.767811 2.221938 35 H 7.560449 6.962909 6.334098 5.356711 3.801080 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314097 7.004430 5.732026 5.879289 38 H 11.216933 11.001129 8.601455 7.405146 7.374338 39 H 13.435905 13.013462 10.601833 9.482852 9.313169 40 H 12.418660 11.381283 9.209819 8.389557 7.931433 41 H 9.949245 8.987072 6.786370 5.912691 5.499355 42 H 4.146318 2.668711 1.085649 2.172398 2.890656 43 H 3.887884 3.187087 1.093252 2.118674 3.547959 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753380 2.364674 1.342919 0.000000 20 C 2.439971 2.730168 2.352953 1.327761 0.000000 21 C 2.641781 3.734287 4.059666 3.632842 2.647741 22 C 3.128121 4.172698 4.686529 4.607343 3.886696 23 C 4.790081 5.656428 6.386692 6.666193 6.162328 24 C 4.884362 5.635029 6.061657 6.220486 5.790629 25 C 6.137219 6.716034 6.954545 7.133713 6.849806 26 C 7.198869 7.755512 8.104072 8.401469 8.147722 27 C 8.404915 8.860931 9.076031 9.369864 9.204996 28 C 8.695297 9.062516 9.054518 9.247622 9.157037 29 C 7.845681 8.196732 8.046616 8.117309 8.028836 30 C 6.539390 6.989628 6.936536 6.983339 6.796692 31 C 10.057142 10.353661 10.262102 10.457769 10.434412 32 H 5.712755 6.406064 7.117418 6.712063 5.849991 33 H 5.494577 6.094564 5.990101 4.894992 3.895448 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480817 4.386716 4.374295 3.697515 2.720655 37 H 5.621162 6.436069 7.254276 7.636086 7.173250 38 H 7.241232 7.862634 8.393974 8.766137 8.459452 39 H 9.260080 9.711635 9.997677 10.355001 10.196825 40 H 8.343290 8.613571 8.285622 8.266372 8.245394 41 H 5.996371 6.431533 6.234587 6.137961 5.939583 42 H 4.294286 5.224990 5.239456 4.222166 2.925571 43 H 4.685454 5.878161 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028289 2.508331 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443657 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348447 7.350287 9.046746 9.484214 10.919358 33 H 5.014043 6.459855 8.786276 8.610979 9.787373 34 H 2.967343 3.102829 4.351222 4.743595 6.085923 35 H 4.877095 5.313050 6.774162 6.362225 7.073205 36 H 1.084869 2.121855 4.471041 3.898654 4.925921 37 H 4.931403 3.482237 1.079464 2.207232 2.944337 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227115 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141062 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762738 4.151784 6.481433 6.206894 7.346000 43 H 3.050944 4.061718 6.028473 6.063865 7.327118 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932465 13.255536 13.655723 12.788383 11.412775 33 H 11.072762 12.192601 12.176360 11.025963 9.778854 34 H 7.005835 8.283798 8.744251 8.033616 6.708533 35 H 8.162842 9.021102 8.927835 7.947525 6.963023 36 H 6.255249 7.311951 7.287596 6.188078 4.900789 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622698 9.728035 9.736732 8.631438 7.368785 43 H 8.446371 9.647119 9.872859 8.940208 7.632255 31 32 33 34 35 31 C 0.000000 32 H 15.068098 0.000000 33 H 13.463377 4.162533 0.000000 34 H 10.136868 5.622685 6.053738 0.000000 35 H 10.050444 8.158390 6.985637 4.186687 0.000000 36 H 8.601264 6.922395 4.898859 3.975930 5.120999 37 H 6.633200 9.729432 9.759406 5.055985 7.586249 38 H 4.580809 11.775665 11.292005 6.888554 8.508539 39 H 2.671459 14.060661 13.174309 9.059508 9.920875 40 H 2.672927 13.270476 11.201631 8.650061 8.128363 41 H 4.597317 10.792741 8.889344 6.311440 6.307724 42 H 11.037761 5.196472 2.577769 4.780638 6.213936 43 H 11.225319 4.789994 3.559141 4.774577 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619243 2.249332 0.000000 39 H 8.315930 4.701400 2.453659 0.000000 40 H 6.497793 6.335632 4.948827 4.293529 0.000000 41 H 4.081659 4.784156 4.286893 4.948529 2.479366 42 H 2.505696 7.486132 8.872177 10.704143 8.879246 43 H 3.184677 6.905693 8.509050 10.529508 9.356901 41 42 43 41 H 0.000000 42 H 6.531900 0.000000 43 H 6.980856 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183532 0.0636782 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2429717149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2412 1996. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2268 210. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 1 cycles NFock= 1 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 -0.000000685 0.000000075 -0.000000228 2 9 0.000000349 0.000001140 -0.000000257 3 9 0.000000934 -0.000000185 0.000000374 4 8 -0.000000445 -0.000000116 -0.000000066 5 1 -0.000000394 -0.000000133 -0.000000112 6 7 0.000000360 -0.000000514 0.000000268 7 7 -0.000000300 -0.000000402 -0.000000006 8 7 0.000000064 -0.000000440 0.000000207 9 7 -0.000000137 -0.000000086 0.000000039 10 7 0.000000181 -0.000000007 0.000000067 11 6 0.000000036 -0.000000253 -0.000000019 12 6 0.000000379 -0.000000558 0.000000078 13 6 0.000000010 -0.000000593 0.000000174 14 6 -0.000000014 -0.000000258 0.000000057 15 6 0.000000234 0.000000084 0.000000090 16 6 0.000000077 0.000000494 0.000000039 17 6 0.000000373 0.000000890 -0.000000090 18 6 0.000000830 0.000000706 -0.000000080 19 6 0.000000819 0.000000321 0.000000120 20 6 0.000000520 0.000000120 0.000000196 21 6 0.000000033 -0.000000188 0.000000032 22 6 -0.000000278 -0.000000041 -0.000000037 23 6 -0.000000703 0.000000187 -0.000000221 24 6 -0.000000358 0.000000081 -0.000000146 25 6 -0.000000352 0.000000065 -0.000000112 26 6 -0.000000554 0.000000176 -0.000000198 27 6 -0.000000424 0.000000128 -0.000000148 28 6 -0.000000130 0.000000058 -0.000000046 29 6 0.000000102 -0.000000043 0.000000023 30 6 -0.000000055 -0.000000034 -0.000000017 31 6 -0.000000200 0.000000105 -0.000000085 32 1 -0.000000210 -0.000000175 -0.000000008 33 1 0.000000629 -0.000000708 0.000000336 34 1 -0.000000181 0.000000527 -0.000000140 35 1 0.000000948 0.000000941 -0.000000025 36 1 0.000000262 -0.000000360 0.000000162 37 1 -0.000000947 0.000000274 -0.000000322 38 1 -0.000000842 0.000000254 -0.000000278 39 1 -0.000000677 0.000000243 -0.000000228 40 1 0.000000384 -0.000000135 0.000000138 41 1 0.000000211 -0.000000128 0.000000090 42 1 0.000000328 -0.000000679 0.000000242 43 1 -0.000000178 -0.000000833 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001140 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000164 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 Trust test= 0.00D+00 RLast= 7.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-7.58930977D-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: 0.22190 0.77810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 0.00000 -0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 -0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 -0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 -0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 -0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 -0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 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0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D111 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.103408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674403 5.298341 7.287578 2 9 0 -1.138055 7.910560 3.752435 3 9 0 3.818682 9.714063 3.890299 4 8 0 3.131789 5.688425 4.876430 5 1 0 3.392940 5.428576 3.966938 6 7 0 5.362020 7.361402 0.982715 7 7 0 4.546662 5.968697 2.548584 8 7 0 5.013010 7.103289 3.124377 9 7 0 2.002952 7.549966 8.467922 10 7 0 -0.396892 9.351686 15.462562 11 6 0 4.776070 6.175413 1.265697 12 6 0 5.488620 7.918875 2.171556 13 6 0 4.923090 7.276442 4.564239 14 6 0 3.513657 7.003145 5.051570 15 6 0 2.371898 8.053206 4.904674 16 6 0 1.031605 7.535108 4.535042 17 6 0 0.075972 8.370222 4.094151 18 6 0 0.272266 9.802949 4.215991 19 6 0 1.549416 10.217242 4.189882 20 6 0 2.586960 9.407345 4.364577 21 6 0 3.010195 7.632051 6.282839 22 6 0 2.259025 6.940588 7.350208 23 6 0 1.041807 5.497520 8.870141 24 6 0 1.310576 6.747822 9.347473 25 6 0 0.937080 7.290391 10.666674 26 6 0 0.276688 6.508475 11.620248 27 6 0 -0.068651 7.033711 12.852559 28 6 0 0.244945 8.362043 13.155141 29 6 0 0.905604 9.152192 12.211264 30 6 0 1.246243 8.617245 10.980731 31 6 0 -0.110332 8.910280 14.432098 32 1 0 4.511061 5.444707 0.515195 33 1 0 5.902959 8.892669 2.386253 34 1 0 0.828070 6.477922 4.636192 35 1 0 -0.575475 10.420205 4.506531 36 1 0 3.610359 8.438058 6.691614 37 1 0 0.516734 4.688298 9.354599 38 1 0 0.028846 5.475521 11.404413 39 1 0 -0.579967 6.420435 13.585451 40 1 0 1.148444 10.182053 12.446497 41 1 0 1.757948 9.222397 10.243131 42 1 0 5.251685 8.282842 4.804693 43 1 0 5.584092 6.553619 5.049835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218319 0.000000 3 F 5.969760 5.276444 0.000000 4 O 2.844253 4.942957 4.201195 0.000000 5 H 3.741254 5.170703 4.307264 0.981273 0.000000 6 N 7.589864 7.086881 4.046103 4.788924 4.064317 7 N 5.581873 6.126670 4.044492 2.738482 1.906445 8 N 5.633505 6.235522 2.971396 2.934369 2.477741 9 N 2.563391 5.677303 5.379110 4.199813 5.166355 10 N 9.356828 11.821728 12.321511 11.744669 12.724110 11 C 6.830274 6.646162 4.508566 3.997275 3.125303 12 C 6.898488 6.812640 2.994240 4.224442 3.717104 13 C 4.677972 6.148057 2.759693 2.414129 2.472394 14 C 3.359903 4.914222 2.964905 1.380213 1.915794 15 C 3.708641 3.696995 2.424991 2.484034 2.968258 16 C 3.604549 2.336849 3.596017 2.817367 3.214984 17 C 4.710564 1.342356 3.981877 4.140292 4.435284 18 C 5.629577 2.405208 3.562448 5.053945 5.379198 19 C 5.814373 3.568562 2.343610 4.846177 5.136107 20 C 5.124511 4.060889 1.355047 3.793310 4.079010 21 C 2.870547 4.867083 3.273022 2.402177 3.219502 22 C 1.744328 5.042318 4.700602 2.906752 3.875365 23 C 1.715912 6.063454 7.091479 4.511562 5.438196 24 C 2.544903 6.217090 6.698501 4.942607 5.918345 25 C 3.991265 7.245516 7.752230 6.396090 7.374555 26 C 4.710633 8.116023 9.087003 7.369069 8.333689 27 C 6.084305 9.204606 10.130042 8.698923 9.670230 28 C 6.771847 9.514589 10.021818 9.166196 10.145845 29 C 6.299675 8.790335 8.834035 8.411503 9.381954 30 C 4.983756 7.644119 7.621986 7.028212 7.998076 31 C 8.202167 10.775475 11.278862 10.592568 11.572154 32 H 7.343924 6.962231 5.486175 4.580628 3.628358 33 H 7.404247 7.239258 2.698343 4.914015 4.560559 34 H 3.022837 2.588267 4.469085 2.447068 2.850892 35 H 6.247373 2.680201 4.492994 6.022490 6.399675 36 H 3.736432 5.609319 3.085279 3.329325 4.065478 37 H 2.446410 6.671248 8.125253 5.281360 6.152029 38 H 4.437069 8.114423 9.422844 7.231054 8.163049 39 H 6.782660 9.960931 11.144149 9.495263 10.453878 40 H 7.123322 9.272242 8.975394 9.023983 9.976784 41 H 4.913297 7.227510 6.696778 6.570988 7.513779 42 H 5.279101 6.486495 2.222163 3.351135 3.507649 43 H 4.676418 6.979383 3.801262 2.606227 2.690638 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633961 6.149264 0.000000 10 N 15.709623 14.235665 13.658445 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839109 15.440182 12 C 1.319146 2.198325 1.341363 7.206262 14.606267 13 C 3.609320 2.432028 1.453021 4.882701 12.303751 14 C 4.483344 2.898641 2.443800 3.775276 11.366476 15 C 4.980078 3.824386 3.323743 3.617473 10.991872 16 C 5.603721 4.330736 4.245942 4.051085 11.169210 17 C 6.216193 5.305013 5.188441 4.849324 11.420492 18 C 6.505445 5.979313 5.563671 5.113719 11.275494 19 C 5.742620 5.452290 4.777916 5.061786 11.472167 20 C 4.829475 4.354602 3.568261 4.541846 11.492246 21 C 5.804795 4.367166 3.777134 2.407460 9.941463 22 C 7.095817 5.406796 5.046637 1.298538 8.870038 23 C 9.184213 7.243486 7.166780 2.301763 7.770744 24 C 9.314496 7.569952 7.249916 1.377109 6.862206 25 C 10.647262 8.982167 8.575223 2.457228 5.387853 26 C 11.821387 10.040873 9.745069 3.741905 4.827104 27 C 13.057288 11.340515 10.975684 4.876792 3.506118 28 C 13.242117 11.693242 11.177438 5.071496 2.591436 29 C 12.212571 10.805523 10.180388 4.217097 3.508166 30 C 10.884718 9.434441 8.843240 2.833002 4.829710 31 C 14.602450 13.098030 12.545055 6.472079 1.157070 32 H 2.148587 2.100120 3.132200 8.600500 16.210375 33 H 2.146465 3.227306 2.130426 7.348443 14.522006 34 H 5.889408 4.294804 4.493372 4.148709 11.268067 35 H 7.551649 7.062986 6.644053 5.529844 11.009461 36 H 6.067868 4.913156 4.058844 2.554944 9.686191 37 H 10.035472 8.012588 8.053840 3.344276 7.738806 38 H 11.857954 9.953873 9.800536 4.101633 5.628009 39 H 13.965012 12.177800 11.881992 5.842637 3.485584 40 H 12.535094 11.281353 10.550619 4.846351 3.489158 41 H 10.109794 8.807357 8.109421 2.451207 5.648230 42 H 3.933032 3.307922 2.066826 4.950821 12.109460 43 H 4.152504 2.770316 2.082224 5.049811 12.329892 11 12 13 14 15 11 C 0.000000 12 C 2.089969 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075741 3.610197 1.516141 0.000000 15 C 4.748505 4.147522 2.688463 1.558146 0.000000 16 C 5.153484 5.059479 3.900181 2.590438 1.483725 17 C 5.908321 5.761671 4.991181 3.821417 2.455346 18 C 6.492110 5.910990 5.304213 4.363909 2.818571 19 C 5.941256 4.987330 4.491116 3.864086 2.422902 20 C 4.984039 3.929952 3.168299 2.666628 1.473652 21 C 5.514692 4.809108 2.595999 1.471401 1.576114 22 C 6.628897 6.181082 3.869323 2.619494 2.689107 23 C 8.498930 8.396913 6.063803 4.791495 4.901591 24 C 8.812060 8.385774 6.017393 4.834618 4.750673 25 C 10.215644 9.658082 7.288908 6.184711 5.986755 26 C 11.294782 10.882613 8.483283 7.339632 7.202433 27 C 12.588224 12.072722 9.678463 8.584247 8.376427 28 C 12.910124 12.179149 9.842111 8.843016 8.525814 29 C 11.985289 11.104992 8.839436 7.917169 7.532864 30 C 10.620928 9.802401 7.515871 6.549919 6.205136 31 C 14.307709 13.514883 11.197294 10.235466 9.882705 32 H 1.080469 3.133793 4.463158 4.899208 5.536046 33 H 3.147857 1.079836 2.883740 4.047589 4.417638 34 H 5.199851 5.465483 4.172769 2.767811 2.221938 35 H 7.560443 6.962903 6.334098 5.356712 3.801081 36 H 5.993248 4.922230 2.756508 2.181300 2.207951 37 H 9.261954 9.314096 7.004427 5.732026 5.879292 38 H 11.216931 11.001126 8.601448 7.405144 7.374345 39 H 13.435904 13.013458 10.601823 9.482849 9.313181 40 H 12.418660 11.381279 9.209805 8.389555 7.931451 41 H 9.949246 8.987070 6.786360 5.912690 5.499370 42 H 4.146319 2.668712 1.085649 2.172398 2.890658 43 H 3.887884 3.187088 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327760 0.000000 21 C 2.641782 3.734290 4.059670 3.632844 2.647740 22 C 3.128126 4.172707 4.686538 4.607349 3.886698 23 C 4.790089 5.656441 6.386707 6.666202 6.162332 24 C 4.884377 5.635053 6.061683 6.220503 5.790636 25 C 6.137241 6.716070 6.954584 7.133740 6.849819 26 C 7.198891 7.755548 8.104111 8.401496 8.147734 27 C 8.404943 8.860976 9.076080 9.369898 9.205012 28 C 8.695330 9.062569 9.054577 9.247663 9.157057 29 C 7.845714 8.196785 8.046676 8.117352 8.028858 30 C 6.539419 6.989674 6.936587 6.983375 6.796710 31 C 10.057179 10.353720 10.262168 10.457815 10.434435 32 H 5.712754 6.406058 7.117411 6.712060 5.849992 33 H 5.494575 6.094558 5.990096 4.894988 3.895447 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480818 4.386719 4.374300 3.697518 2.720655 37 H 5.621170 6.436082 7.254290 7.636095 7.173253 38 H 7.241249 7.862662 8.394004 8.766157 8.459461 39 H 9.260106 9.711679 9.997724 10.355034 10.196841 40 H 8.343326 8.613629 8.285689 8.266420 8.245418 41 H 5.996400 6.431579 6.234638 6.137999 5.939602 42 H 4.294287 5.224990 5.239457 4.222167 2.925572 43 H 4.685453 5.878160 6.282430 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477041 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861331 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727540 3.028288 2.508331 1.398862 27 C 7.280008 5.975167 4.410517 3.777517 2.419809 28 C 7.443656 6.306687 5.215525 4.270786 2.796419 29 C 6.471967 5.509338 4.953613 3.761157 2.419309 30 C 5.113934 4.125240 3.772144 2.483227 1.398126 31 C 8.819409 7.723128 6.626441 5.705140 4.230784 32 H 6.348448 7.350287 9.046746 9.484215 10.919359 33 H 5.014043 6.459854 8.786275 8.610977 9.787370 34 H 2.967344 3.102833 4.351229 4.743609 6.085943 35 H 4.877101 5.313062 6.774180 6.362257 7.073254 36 H 1.084869 2.121854 4.471040 3.898652 4.925917 37 H 4.931402 3.482237 1.079464 2.207232 2.944336 38 H 6.306313 4.853525 2.729306 2.737259 2.159375 39 H 8.227114 6.870858 5.071102 4.652074 3.402575 40 H 6.925266 6.141063 5.894620 4.628627 3.402082 41 H 4.447610 3.718432 4.033939 2.669432 2.141462 42 H 2.762739 4.151783 6.481431 6.206889 7.345992 43 H 3.050944 4.061715 6.028468 6.063855 7.327103 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932465 13.255537 13.655724 12.788385 11.412777 33 H 11.072758 12.192597 12.176355 11.025958 9.778850 34 H 7.005855 8.283822 8.744280 8.033645 6.708558 35 H 8.162891 9.021164 8.927910 7.947601 6.963088 36 H 6.255245 7.311946 7.287590 6.188071 4.900783 37 H 2.916134 4.251984 5.292862 5.313954 4.314292 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384664 3.864702 3.392519 2.145918 1.082637 42 H 8.622689 9.728024 9.736719 8.631424 7.368774 43 H 8.446355 9.647098 9.872835 8.940185 7.632235 31 32 33 34 35 31 C 0.000000 32 H 15.068100 0.000000 33 H 13.463371 4.162533 0.000000 34 H 10.136900 5.622684 6.053736 0.000000 35 H 10.050528 8.158382 6.985632 4.186687 0.000000 36 H 8.601257 6.922396 4.898859 3.975931 5.121006 37 H 6.633200 9.729432 9.759405 5.055991 7.586267 38 H 4.580809 11.775664 11.292002 6.888569 8.508577 39 H 2.671459 14.060661 13.174305 9.059532 9.920936 40 H 2.672927 13.270478 11.201626 8.650092 8.128448 41 H 4.597318 10.792744 8.889340 6.311465 6.307788 42 H 11.037746 5.196472 2.577770 4.780638 6.213938 43 H 11.225292 4.789993 3.559143 4.774576 7.292869 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619240 2.249332 0.000000 39 H 8.315926 4.701400 2.453659 0.000000 40 H 6.497786 6.335633 4.948827 4.293529 0.000000 41 H 4.081653 4.784157 4.286893 4.948529 2.479366 42 H 2.505696 7.486130 8.872170 10.704132 8.879232 43 H 3.184677 6.905688 8.509037 10.529487 9.356875 41 42 43 41 H 0.000000 42 H 6.531889 0.000000 43 H 6.980837 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183520 0.0636780 0.0615114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2421476342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000019 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3014 2928. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 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 -0.000000696 0.000000123 -0.000000152 2 9 0.000000200 0.000001160 -0.000000130 3 9 0.000000595 -0.000000259 0.000000260 4 8 -0.000000328 -0.000000091 -0.000000137 5 1 -0.000000496 -0.000000070 -0.000000029 6 7 0.000000306 -0.000000323 0.000000011 7 7 -0.000000124 -0.000000231 0.000000073 8 7 0.000000059 -0.000000643 -0.000000111 9 7 -0.000000106 -0.000000033 -0.000000008 10 7 -0.000000116 0.000000096 -0.000000081 11 6 -0.000000167 -0.000000365 0.000000225 12 6 0.000000366 -0.000000606 0.000000487 13 6 0.000000090 -0.000000589 0.000000163 14 6 -0.000000062 -0.000000278 -0.000000013 15 6 0.000000281 0.000000123 0.000000050 16 6 0.000000181 0.000000501 -0.000000114 17 6 0.000000419 0.000000765 -0.000000089 18 6 0.000000735 0.000000727 0.000000123 19 6 0.000000939 0.000000541 0.000000161 20 6 0.000000847 -0.000000040 0.000000134 21 6 0.000000038 -0.000000185 -0.000000033 22 6 -0.000000104 -0.000000099 -0.000000092 23 6 -0.000000686 0.000000153 -0.000000243 24 6 -0.000000392 -0.000000005 -0.000000074 25 6 -0.000000263 0.000000065 -0.000000073 26 6 -0.000000560 0.000000151 -0.000000236 27 6 -0.000000548 0.000000104 -0.000000169 28 6 -0.000000182 0.000000024 -0.000000113 29 6 0.000000147 0.000000038 -0.000000002 30 6 0.000000080 -0.000000116 0.000000005 31 6 -0.000000039 0.000000103 0.000000145 32 1 -0.000000235 -0.000000162 -0.000000046 33 1 0.000000651 -0.000000707 0.000000304 34 1 -0.000000183 0.000000575 -0.000000161 35 1 0.000000927 0.000000960 0.000000088 36 1 0.000000229 -0.000000406 0.000000154 37 1 -0.000000965 0.000000286 -0.000000332 38 1 -0.000000845 0.000000254 -0.000000272 39 1 -0.000000728 0.000000260 -0.000000237 40 1 0.000000359 -0.000000114 0.000000133 41 1 0.000000249 -0.000000127 0.000000094 42 1 0.000000300 -0.000000758 0.000000225 43 1 -0.000000172 -0.000000801 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001160 RMS 0.000000380 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 0.000000084 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= -7.05D-11 DEPred=-5.10D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32012 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.85542418D-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= 5.92009299D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011409 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 3.29630 0.00000 0.00000 0.00000 0.00000 3.29630 R2 3.24260 -0.00000 0.00000 -0.00000 -0.00000 3.24260 R3 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R4 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R5 1.85434 -0.00000 0.00000 -0.00000 -0.00000 1.85434 R6 2.60822 -0.00000 0.00000 -0.00000 -0.00000 2.60822 R7 2.55636 0.00000 0.00000 0.00000 0.00000 2.55636 R8 2.49282 0.00000 0.00000 0.00000 0.00000 2.49282 R9 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R10 2.49355 -0.00000 0.00000 -0.00000 -0.00000 2.49355 R11 2.53481 -0.00000 0.00000 -0.00000 -0.00000 2.53481 R12 2.74581 -0.00000 0.00000 0.00000 0.00000 2.74581 R13 2.45388 0.00000 0.00000 0.00000 0.00000 2.45388 R14 2.60236 0.00000 0.00000 0.00000 0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R17 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R18 2.86509 -0.00000 0.00000 -0.00000 -0.00000 2.86509 R19 2.05158 -0.00000 0.00000 -0.00000 -0.00000 2.05158 R20 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R21 2.94447 0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 0.00000 0.00000 -0.00000 -0.00000 2.78054 R23 2.80383 -0.00000 0.00000 -0.00000 -0.00000 2.80383 R24 2.78480 -0.00000 0.00000 -0.00000 -0.00000 2.78480 R25 2.97842 -0.00000 0.00000 -0.00000 -0.00000 2.97842 R26 2.53888 0.00000 0.00000 -0.00000 -0.00000 2.53888 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.74244 0.00000 0.00000 0.00000 0.00000 2.74244 R29 2.53775 0.00000 0.00000 0.00000 0.00000 2.53775 R30 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.50910 0.00000 0.00000 0.00000 0.00000 2.50910 R32 2.79120 0.00000 0.00000 0.00000 0.00000 2.79120 R33 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R34 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R35 2.03989 -0.00000 0.00000 -0.00000 -0.00000 2.03989 R36 2.78642 0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 -0.00000 0.00000 -0.00000 -0.00000 2.64208 R39 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R40 2.04842 -0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 0.00000 0.00000 0.00000 0.00000 2.64181 R42 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R43 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R44 2.71056 0.00000 0.00000 0.00000 0.00000 2.71056 R45 2.61604 0.00000 0.00000 0.00000 0.00000 2.61604 R46 2.04834 0.00000 0.00000 -0.00000 -0.00000 2.04834 R47 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A1 1.55196 0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A3 1.79625 -0.00000 0.00000 -0.00000 -0.00000 1.79625 A4 1.79477 -0.00000 0.00000 -0.00000 -0.00000 1.79477 A5 1.90634 0.00000 0.00000 0.00000 0.00000 1.90634 A6 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A7 2.28285 -0.00000 0.00000 -0.00000 -0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 0.00000 0.00000 0.00000 0.00000 1.99987 A10 2.15777 -0.00000 0.00000 -0.00000 -0.00000 2.15777 A11 2.12555 0.00000 0.00000 -0.00000 -0.00000 2.12555 A12 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A13 2.21069 -0.00000 0.00000 -0.00000 -0.00000 2.21069 A14 2.14496 0.00000 0.00000 0.00000 0.00000 2.14497 A15 1.93325 -0.00000 0.00000 -0.00000 -0.00000 1.93325 A16 1.88727 0.00000 0.00000 -0.00000 -0.00000 1.88727 A17 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A18 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A19 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A20 1.90872 -0.00000 0.00000 0.00000 0.00000 1.90872 A21 1.96938 -0.00000 0.00000 -0.00000 -0.00000 1.96938 A22 2.01223 -0.00000 0.00000 0.00000 0.00000 2.01223 A23 2.00276 -0.00000 0.00000 0.00000 0.00000 2.00276 A24 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A25 2.10599 0.00000 0.00000 -0.00000 -0.00000 2.10599 A26 2.03767 -0.00000 0.00000 0.00000 0.00000 2.03767 A27 2.14943 0.00000 0.00000 0.00000 0.00000 2.14943 A28 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A29 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A30 2.10239 0.00000 0.00000 0.00000 0.00000 2.10240 A31 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A32 2.08072 0.00000 0.00000 -0.00000 -0.00000 2.08072 A33 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A34 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A35 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A36 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A37 2.01703 0.00000 0.00000 0.00000 0.00000 2.01703 A38 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 A39 2.17864 -0.00000 0.00000 -0.00000 -0.00000 2.17864 A40 2.15606 -0.00000 0.00000 -0.00000 -0.00000 2.15606 A41 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A42 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12490 A43 2.08827 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 -0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 -0.00000 0.00000 -0.00000 -0.00000 2.09159 A65 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A66 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A67 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A68 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A69 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A70 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A71 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A72 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 -0.00000 0.00000 0.00000 0.00000 2.07367 A75 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A76 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A77 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14203 D1 0.01156 -0.00000 0.00000 -0.00000 -0.00000 0.01156 D2 3.12971 0.00000 0.00000 0.00000 0.00000 3.12971 D3 -0.01056 0.00000 0.00000 0.00000 0.00000 -0.01056 D4 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0.00000 0.00000 -0.19821 D60 -2.55590 0.00000 0.00000 0.00000 0.00000 -2.55589 D61 2.32004 -0.00000 0.00000 -0.00000 -0.00000 2.32003 D62 -0.03765 0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13711 0.00000 0.00000 0.00000 0.00000 3.13712 D64 -0.20001 0.00000 0.00000 0.00000 0.00000 -0.20000 D65 -0.01778 0.00000 0.00000 -0.00000 -0.00000 -0.01778 D66 2.92828 -0.00000 0.00000 -0.00000 -0.00000 2.92828 D67 -2.83188 -0.00000 0.00000 -0.00000 -0.00000 -2.83188 D68 0.50987 -0.00000 0.00000 -0.00000 -0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44038 0.00000 0.00000 0.00000 0.00000 -2.44038 D71 -0.27417 -0.00000 0.00000 -0.00000 -0.00000 -0.27417 D72 2.65291 -0.00000 0.00000 -0.00000 -0.00000 2.65291 D73 2.73279 0.00000 0.00000 0.00000 0.00000 2.73279 D74 -0.24571 0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12203 0.00000 0.00000 0.00004 0.00004 -0.12198 D76 2.99479 0.00000 0.00000 0.00005 0.00005 2.99483 D77 1.21133 0.00000 0.00000 0.00004 0.00004 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0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D99 3.13767 0.00000 0.00000 -0.00001 -0.00001 3.13766 D100 -0.00248 0.00000 0.00000 -0.00001 -0.00001 -0.00248 D101 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D102 -3.14070 -0.00000 0.00000 -0.00001 -0.00001 -3.14071 D103 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 D104 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D105 0.00057 0.00000 0.00000 0.00000 0.00000 0.00058 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D110 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D111 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D112 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000630 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-7.278640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674456 5.298307 7.287592 2 9 0 -1.138046 7.910676 3.752563 3 9 0 3.818743 9.714043 3.890323 4 8 0 3.131773 5.688406 4.876407 5 1 0 3.392891 5.428571 3.966902 6 7 0 5.361958 7.361406 0.982674 7 7 0 4.546596 5.968691 2.548532 8 7 0 5.012990 7.103257 3.124339 9 7 0 2.003001 7.549936 8.467930 10 7 0 -0.397075 9.351748 15.462468 11 6 0 4.775980 6.175429 1.265644 12 6 0 5.488603 7.918850 2.171524 13 6 0 4.923107 7.276383 4.564206 14 6 0 3.513677 7.003114 5.051562 15 6 0 2.371944 8.053207 4.904707 16 6 0 1.031627 7.535151 4.535100 17 6 0 0.076004 8.370299 4.094252 18 6 0 0.272340 9.803019 4.216113 19 6 0 1.549500 10.217278 4.189977 20 6 0 2.587027 9.407350 4.364629 21 6 0 3.010257 7.632011 6.282852 22 6 0 2.259082 6.940553 7.350220 23 6 0 1.041852 5.497493 8.870150 24 6 0 1.310619 6.747796 9.347479 25 6 0 0.937096 7.290377 10.666668 26 6 0 0.276832 6.508420 11.620297 27 6 0 -0.068554 7.033674 12.852588 28 6 0 0.244867 8.362065 13.155093 29 6 0 0.905405 9.152252 12.211164 30 6 0 1.246093 8.617287 10.980652 31 6 0 -0.110466 8.910323 14.432025 32 1 0 4.510933 5.444746 0.515133 33 1 0 5.902974 8.892627 2.386234 34 1 0 0.828066 6.477969 4.636239 35 1 0 -0.575377 10.420291 4.506689 36 1 0 3.610449 8.437996 6.691629 37 1 0 0.516760 4.688279 9.354602 38 1 0 0.029135 5.475418 11.404524 39 1 0 -0.579770 6.420366 13.585523 40 1 0 1.148110 10.182159 12.446338 41 1 0 1.757703 9.222469 10.243012 42 1 0 5.251733 8.282770 4.804672 43 1 0 5.584102 6.553535 5.049773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218340 0.000000 3 F 5.969768 5.276445 0.000000 4 O 2.844251 4.942961 4.201196 0.000000 5 H 3.741253 5.170704 4.307260 0.981273 0.000000 6 N 7.589864 7.086891 4.046088 4.788925 4.064319 7 N 5.581872 6.126675 4.044482 2.738482 1.906446 8 N 5.633501 6.235529 2.971390 2.934369 2.477742 9 N 2.563391 5.677235 5.379105 4.199817 5.166356 10 N 9.356827 11.821489 12.321482 11.744681 12.724118 11 C 6.830275 6.646168 4.508551 3.997276 3.125304 12 C 6.898486 6.812651 2.994230 4.224442 3.717106 13 C 4.677964 6.148062 2.759696 2.414129 2.472396 14 C 3.359901 4.914224 2.964908 1.380213 1.915793 15 C 3.708653 3.696996 2.424991 2.484034 2.968253 16 C 3.604569 2.336849 3.596016 2.817370 3.214980 17 C 4.710585 1.342357 3.981876 4.140295 4.435282 18 C 5.629595 2.405209 3.562447 5.053947 5.379195 19 C 5.814388 3.568564 2.343609 4.846180 5.136105 20 C 5.124523 4.060890 1.355047 3.793311 4.079006 21 C 2.870548 4.867076 3.273027 2.402177 3.219500 22 C 1.744329 5.042297 4.700604 2.906753 3.875365 23 C 1.715912 6.063424 7.091481 4.511563 5.438196 24 C 2.544903 6.217020 6.698497 4.942610 5.918346 25 C 3.991264 7.245401 7.752219 6.396095 7.374558 26 C 4.710633 8.116000 9.087005 7.369069 8.333688 27 C 6.084305 9.204532 10.130037 8.698926 9.670231 28 C 6.771846 9.514398 10.021796 9.166205 10.145851 29 C 6.299674 8.790059 8.833999 8.411516 9.381964 30 C 4.983755 7.643866 7.621953 7.028225 7.998084 31 C 8.202166 10.775256 11.278836 10.592578 11.572161 32 H 7.343926 6.962236 5.486158 4.580629 3.628359 33 H 7.404243 7.239271 2.698338 4.914015 4.560560 34 H 3.022855 2.588267 4.469084 2.447071 2.850890 35 H 6.247391 2.680200 4.492994 6.022491 6.399672 36 H 3.736428 5.609312 3.085287 3.329325 4.065478 37 H 2.446411 6.671212 8.125254 5.281362 6.152030 38 H 4.437069 8.114512 9.422860 7.231047 8.163043 39 H 6.782660 9.960913 11.144152 9.495263 10.453878 40 H 7.123321 9.271886 8.975344 9.024001 9.976796 41 H 4.913296 7.227177 6.696729 6.571006 7.513791 42 H 5.279093 6.486498 2.222169 3.351134 3.507649 43 H 4.676405 6.979388 3.801266 2.606227 2.690643 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206533 6.633964 6.149270 0.000000 10 N 15.709625 14.235683 13.658475 7.611205 0.000000 11 C 1.352770 1.319530 2.090881 7.839107 15.440184 12 C 1.319146 2.198325 1.341363 7.206264 14.606285 13 C 3.609320 2.432028 1.453021 4.882715 12.303803 14 C 4.483343 2.898639 2.443800 3.775279 11.366487 15 C 4.980072 3.824379 3.323739 3.617452 10.991814 16 C 5.603720 4.330733 4.245942 4.051042 11.169091 17 C 6.216196 5.305013 5.188444 4.849266 11.420306 18 C 6.505445 5.979311 5.563672 5.113660 11.275294 19 C 5.742615 5.452285 4.777915 5.061745 11.472024 20 C 4.829466 4.354594 3.568257 4.541823 11.492170 21 C 5.804792 4.367163 3.777132 2.407461 9.941466 22 C 7.095815 5.406796 5.046638 1.298538 8.870039 23 C 9.184213 7.243487 7.166782 2.301763 7.770743 24 C 9.314495 7.569956 7.249923 1.377109 6.862206 25 C 10.647261 8.982175 8.575235 2.457228 5.387853 26 C 11.821384 10.040872 9.745067 3.741903 4.827104 27 C 13.057286 11.340519 10.975690 4.876791 3.506118 28 C 13.242119 11.693256 11.177460 5.071497 2.591436 29 C 12.212574 10.805544 10.180424 4.217100 3.508166 30 C 10.884721 9.434460 8.843272 2.833005 4.829710 31 C 14.602452 13.098047 12.545081 6.472081 1.157070 32 H 2.148587 2.100120 3.132199 8.600496 16.210368 33 H 2.146465 3.227306 2.130426 7.348444 14.522028 34 H 5.889412 4.294804 4.493374 4.148668 11.267955 35 H 7.551650 7.062983 6.644054 5.529774 11.009208 36 H 6.067865 4.913155 4.058843 2.554954 9.686217 37 H 10.035474 8.012591 8.053843 3.344276 7.738802 38 H 11.857947 9.953862 9.800517 4.101629 5.628010 39 H 13.965009 12.177799 11.881989 5.842635 3.485584 40 H 12.535100 11.281381 10.550668 4.846355 3.489158 41 H 10.109800 8.807384 8.109467 2.451214 5.648230 42 H 3.933030 3.307922 2.066826 4.950834 12.109515 43 H 4.152504 2.770319 2.082225 5.049841 12.329991 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541156 0.000000 14 C 4.075738 3.610196 1.516141 0.000000 15 C 4.748497 4.147517 2.688462 1.558146 0.000000 16 C 5.153481 5.059481 3.900182 2.590438 1.483725 17 C 5.908320 5.761676 4.991184 3.821418 2.455346 18 C 6.492107 5.910992 5.304214 4.363910 2.818570 19 C 5.941249 4.987329 4.491117 3.864088 2.422902 20 C 4.984028 3.929947 3.168299 2.666629 1.473651 21 C 5.514688 4.809105 2.595999 1.471400 1.576113 22 C 6.628895 6.181080 3.869326 2.619494 2.689102 23 C 8.498931 8.396913 6.063806 4.791496 4.901587 24 C 8.812059 8.385776 6.017406 4.834621 4.750656 25 C 10.215644 9.658087 7.288931 6.184715 5.986726 26 C 11.294780 10.882609 8.483281 7.339630 7.202431 27 C 12.588223 12.072723 9.678474 8.584248 8.376412 28 C 12.910126 12.179161 9.842152 8.843024 8.525767 29 C 11.985292 11.105014 8.839501 7.917182 7.532791 30 C 10.620930 9.802420 7.515932 6.549932 6.205065 31 C 14.307711 13.514898 11.197342 10.235475 9.882652 32 H 1.080469 3.133793 4.463157 4.899206 5.536037 33 H 3.147857 1.079836 2.883738 4.047588 4.417636 34 H 5.199852 5.465487 4.172770 2.767811 2.221938 35 H 7.560440 6.962906 6.334098 5.356711 3.801080 36 H 5.993245 4.922227 2.756509 2.181300 2.207951 37 H 9.261955 9.314098 7.004432 5.732027 5.879287 38 H 11.216926 11.001110 8.601418 7.405135 7.374373 39 H 13.435902 13.013453 10.601819 9.482847 9.313181 40 H 12.418665 11.381310 9.209893 8.389573 7.931355 41 H 9.949250 8.987098 6.786447 5.912709 5.499269 42 H 4.146317 2.668710 1.085649 2.172398 2.890656 43 H 3.887886 3.187086 1.093252 2.118675 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753382 2.364675 1.342919 0.000000 20 C 2.439971 2.730168 2.352952 1.327761 0.000000 21 C 2.641779 3.734285 4.059664 3.632842 2.647741 22 C 3.128114 4.172689 4.686521 4.607339 3.886694 23 C 4.790075 5.656420 6.386686 6.666191 6.162327 24 C 4.884338 5.634997 6.061627 6.220466 5.790617 25 C 6.137180 6.715978 6.954489 7.133674 6.849784 26 C 7.198883 7.755533 8.104094 8.401486 8.147731 27 C 8.404908 8.860921 9.076022 9.369859 9.204993 28 C 8.695232 9.062418 9.054416 9.247550 9.156997 29 C 7.845566 8.196562 8.046434 8.117178 8.028763 30 C 6.539278 6.989465 6.936363 6.983215 6.796622 31 C 10.057068 10.353548 10.261983 10.457685 10.434365 32 H 5.712749 6.406055 7.117406 6.712051 5.849980 33 H 5.494578 6.094566 5.990101 4.894990 3.895445 34 H 1.081341 2.107192 3.397248 3.834325 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480815 4.386713 4.374292 3.697515 2.720656 37 H 5.621154 6.436057 7.254266 7.636081 7.173247 38 H 7.241304 7.862736 8.394077 8.766210 8.459493 39 H 9.260102 9.711668 9.997712 10.355028 10.196841 40 H 8.343135 8.613338 8.285367 8.266186 8.245291 41 H 5.996206 6.431295 6.234328 6.137770 5.939473 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685455 5.878162 6.282431 5.517270 4.194775 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365040 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101016 4.727538 3.028290 2.508330 1.398862 27 C 7.280008 5.975166 4.410518 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471972 5.509340 4.953610 3.761157 2.419309 30 C 5.113939 4.125242 3.772141 2.483227 1.398126 31 C 8.819412 7.723129 6.626439 5.705140 4.230784 32 H 6.348444 7.350285 9.046746 9.484212 10.919355 33 H 5.014040 6.459853 8.786274 8.610979 9.787376 34 H 2.967340 3.102819 4.351212 4.743570 6.085883 35 H 4.877093 5.313041 6.774154 6.362190 7.073138 36 H 1.084869 2.121856 4.471041 3.898659 4.925930 37 H 4.931403 3.482237 1.079464 2.207232 2.944335 38 H 6.306307 4.853521 2.729310 2.737258 2.159375 39 H 8.227112 6.870857 5.071103 4.652074 3.402575 40 H 6.925273 6.141065 5.894617 4.628627 3.402082 41 H 4.447619 3.718436 4.033936 2.669433 2.141462 42 H 2.762737 4.151785 6.481433 6.206901 7.346014 43 H 3.050946 4.061723 6.028478 6.063882 7.327148 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781021 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718192 2.453200 1.434366 2.454129 3.719960 32 H 11.932464 13.255534 13.655718 12.788376 11.412769 33 H 11.072752 12.192597 12.176370 11.025985 9.778874 34 H 7.005845 8.283787 8.744187 8.033509 6.708428 35 H 8.162868 9.021090 8.927709 7.947299 6.962814 36 H 6.255241 7.311949 7.287611 6.188109 4.900821 37 H 2.916137 4.251985 5.292859 5.313948 4.314287 38 H 1.083977 2.129459 3.382862 3.864923 3.395879 39 H 2.145607 1.083827 2.153018 3.399678 3.865952 40 H 3.864948 3.399745 2.151959 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622685 9.728034 9.736761 8.631494 7.368838 43 H 8.446357 9.647123 9.872913 8.940305 7.632347 31 32 33 34 35 31 C 0.000000 32 H 15.068094 0.000000 33 H 13.463390 4.162532 0.000000 34 H 10.136796 5.622684 6.053741 0.000000 35 H 10.050296 8.158378 6.985637 4.186686 0.000000 36 H 8.601282 6.922392 4.898855 3.975926 5.120996 37 H 6.633196 9.729434 9.759406 5.055973 7.586237 38 H 4.580810 11.775666 11.291982 6.888620 8.508663 39 H 2.671459 14.060661 13.174297 9.059526 9.920919 40 H 2.672927 13.270467 11.201665 8.649919 8.128046 41 H 4.597318 10.792733 8.889377 6.311292 6.307411 42 H 11.037796 5.196471 2.577767 4.780638 6.213936 43 H 11.225383 4.789996 3.559139 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619220 2.249343 0.000000 39 H 8.315921 4.701403 2.453660 0.000000 40 H 6.497837 6.335625 4.948827 4.293530 0.000000 41 H 4.081714 4.784150 4.286893 4.948529 2.479366 42 H 2.505696 7.486134 8.872136 10.704126 8.879327 43 H 3.184680 6.905700 8.508987 10.529486 9.357035 41 42 43 41 H 0.000000 42 H 6.531984 0.000000 43 H 6.980993 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183557 0.0636785 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2445895748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= -0.000040 0.000046 -0.000028 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2473. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3287 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2473. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3287 2684. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000504 0.000000119 -0.000000297 2 9 0.000000608 0.000001297 -0.000000155 3 9 0.000001048 -0.000000297 0.000000224 4 8 -0.000000610 -0.000000104 0.000000092 5 1 -0.000000300 -0.000000383 -0.000000388 6 7 0.000000197 -0.000000704 0.000000443 7 7 -0.000000261 -0.000000252 0.000000000 8 7 0.000000296 -0.000000337 0.000000770 9 7 -0.000000088 -0.000000125 -0.000000053 10 7 0.000000045 0.000000072 0.000000091 11 6 0.000000017 -0.000000278 -0.000000485 12 6 0.000000369 -0.000000505 -0.000000113 13 6 -0.000000024 -0.000000594 -0.000000107 14 6 -0.000000001 -0.000000075 0.000000236 15 6 0.000000218 0.000000126 0.000000025 16 6 0.000000092 0.000000440 -0.000000062 17 6 0.000000028 0.000000883 -0.000000020 18 6 0.000000813 0.000000752 0.000000006 19 6 0.000000868 -0.000000005 0.000000274 20 6 0.000000431 0.000000371 0.000000130 21 6 0.000000057 -0.000000204 0.000000254 22 6 -0.000000481 -0.000000023 0.000000043 23 6 -0.000000756 0.000000148 -0.000000175 24 6 -0.000000387 0.000000157 -0.000000201 25 6 -0.000000415 -0.000000002 -0.000000147 26 6 -0.000000573 0.000000223 -0.000000015 27 6 -0.000000457 0.000000223 -0.000000291 28 6 -0.000000096 0.000000146 -0.000000040 29 6 0.000000062 -0.000000267 0.000000046 30 6 -0.000000019 0.000000139 0.000000088 31 6 -0.000000087 -0.000000031 -0.000000271 32 1 -0.000000219 -0.000000209 -0.000000038 33 1 0.000000639 -0.000000703 0.000000321 34 1 -0.000000174 0.000000456 -0.000000184 35 1 0.000000980 0.000000912 0.000000005 36 1 0.000000315 -0.000000384 0.000000146 37 1 -0.000000943 0.000000260 -0.000000278 38 1 -0.000000862 0.000000248 -0.000000316 39 1 -0.000000742 0.000000273 -0.000000265 40 1 0.000000462 -0.000000161 0.000000166 41 1 0.000000314 -0.000000183 0.000000136 42 1 0.000000381 -0.000000594 0.000000270 43 1 -0.000000242 -0.000000827 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001297 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000096 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= 5.18D-11 DEPred=-7.28D-11 R=-7.12D-01 Trust test=-7.12D-01 RLast= 3.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.14023656D-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: 0.45525 0.54475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 -0.00000 0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 -0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 -0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 0.00000 -0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 -0.00000 0.00000 2.53481 R12 2.74581 -0.00000 -0.00000 0.00000 -0.00000 2.74581 R13 2.45388 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-0.00000 -0.00095 D109 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D112 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.156861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674455 5.298314 7.287593 2 9 0 -1.138052 7.910621 3.752531 3 9 0 3.818713 9.714050 3.890308 4 8 0 3.131787 5.688412 4.876417 5 1 0 3.392915 5.428573 3.966916 6 7 0 5.361974 7.361409 0.982684 7 7 0 4.546619 5.968697 2.548548 8 7 0 5.012996 7.103274 3.124348 9 7 0 2.002987 7.549947 8.467927 10 7 0 -0.397020 9.351731 15.462495 11 6 0 4.776008 6.175427 1.265660 12 6 0 5.488605 7.918864 2.171530 13 6 0 4.923103 7.276410 4.564214 14 6 0 3.513674 7.003126 5.051565 15 6 0 2.371928 8.053204 4.904697 16 6 0 1.031620 7.535128 4.535085 17 6 0 0.075989 8.370261 4.094226 18 6 0 0.272307 9.802985 4.216079 19 6 0 1.549461 10.217259 4.189947 20 6 0 2.586998 9.407346 4.364611 21 6 0 3.010240 7.632025 6.282848 22 6 0 2.259070 6.940564 7.350218 23 6 0 1.041850 5.497499 8.870151 24 6 0 1.310610 6.747804 9.347478 25 6 0 0.937091 7.290382 10.666669 26 6 0 0.276752 6.508451 11.620267 27 6 0 -0.068620 7.033700 12.852563 28 6 0 0.244891 8.362060 13.155106 29 6 0 0.905501 9.152224 12.211208 30 6 0 1.246174 8.617265 10.980690 31 6 0 -0.110426 8.910312 14.432046 32 1 0 4.510974 5.444735 0.515153 33 1 0 5.902964 8.892648 2.386234 34 1 0 0.828072 6.477944 4.636228 35 1 0 -0.575420 10.420249 4.506646 36 1 0 3.610420 8.438021 6.691622 37 1 0 0.516772 4.688279 9.354608 38 1 0 0.028980 5.475473 11.404462 39 1 0 -0.579895 6.420411 13.585473 40 1 0 1.148275 10.182108 12.446412 41 1 0 1.757840 9.222428 10.243073 42 1 0 5.251715 8.282803 4.804674 43 1 0 5.584104 6.553574 5.049790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218334 0.000000 3 F 5.969767 5.276444 0.000000 4 O 2.844252 4.942961 4.201195 0.000000 5 H 3.741253 5.170705 4.307260 0.981273 0.000000 6 N 7.589864 7.086891 4.046091 4.788925 4.064319 7 N 5.581871 6.126673 4.044482 2.738481 1.906445 8 N 5.633502 6.235529 2.971391 2.934369 2.477742 9 N 2.563391 5.677251 5.379108 4.199816 5.166356 10 N 9.356828 11.821556 12.321493 11.744677 12.724116 11 C 6.830274 6.646167 4.508553 3.997275 3.125303 12 C 6.898487 6.812651 2.994233 4.224443 3.717106 13 C 4.677966 6.148061 2.759695 2.414129 2.472396 14 C 3.359901 4.914224 2.964907 1.380213 1.915794 15 C 3.708649 3.696996 2.424991 2.484034 2.968255 16 C 3.604563 2.336849 3.596015 2.817369 3.214982 17 C 4.710579 1.342356 3.981876 4.140295 4.435283 18 C 5.629589 2.405208 3.562448 5.053947 5.379197 19 C 5.814383 3.568563 2.343610 4.846179 5.136105 20 C 5.124520 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867078 3.273027 2.402177 3.219501 22 C 1.744329 5.042301 4.700605 2.906753 3.875365 23 C 1.715912 6.063429 7.091481 4.511563 5.438196 24 C 2.544903 6.217035 6.698500 4.942609 5.918346 25 C 3.991265 7.245427 7.752223 6.396094 7.374557 26 C 4.710633 8.115973 9.087002 7.369071 8.333690 27 C 6.084305 9.204524 10.130037 8.698926 9.670232 28 C 6.771846 9.514449 10.021804 9.166202 10.145849 29 C 6.299674 8.790160 8.834015 8.411511 9.381960 30 C 4.983756 7.643962 7.621969 7.028219 7.998080 31 C 8.202167 10.775317 11.278846 10.592575 11.572159 32 H 7.343924 6.962235 5.486160 4.580628 3.628358 33 H 7.404245 7.239271 2.698341 4.914016 4.560561 34 H 3.022851 2.588267 4.469084 2.447071 2.850891 35 H 6.247385 2.680201 4.492994 6.022491 6.399674 36 H 3.736429 5.609313 3.085287 3.329325 4.065478 37 H 2.446410 6.671222 8.125255 5.281361 6.152029 38 H 4.437069 8.114429 9.422851 7.231053 8.163048 39 H 6.782660 9.960874 11.144148 9.495265 10.453880 40 H 7.123322 9.272028 8.975367 9.023993 9.976791 41 H 4.913297 7.227321 6.696754 6.570997 7.513785 42 H 5.279096 6.486497 2.222168 3.351135 3.507650 43 H 4.676408 6.979387 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149269 0.000000 10 N 15.709625 14.235677 13.658466 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606281 13 C 3.609320 2.432028 1.453021 4.882712 12.303788 14 C 4.483344 2.898639 2.443800 3.775278 11.366483 15 C 4.980075 3.824380 3.323740 3.617457 10.991831 16 C 5.603722 4.330733 4.245943 4.051052 11.169125 17 C 6.216198 5.305013 5.188445 4.849279 11.420358 18 C 6.505448 5.979311 5.563672 5.113672 11.275349 19 C 5.742619 5.452286 4.777916 5.061754 11.472064 20 C 4.829470 4.354595 3.568258 4.541829 11.492193 21 C 5.804794 4.367163 3.777133 2.407461 9.941465 22 C 7.095816 5.406795 5.046638 1.298538 8.870039 23 C 9.184213 7.243486 7.166782 2.301763 7.770743 24 C 9.314496 7.569954 7.249922 1.377109 6.862206 25 C 10.647262 8.982172 8.575232 2.457228 5.387853 26 C 11.821387 10.040875 9.745073 3.741904 4.827104 27 C 13.057288 11.340519 10.975692 4.876792 3.506118 28 C 13.242119 11.693251 11.177454 5.071496 2.591436 29 C 12.212573 10.805535 10.180409 4.217098 3.508166 30 C 10.884719 9.434451 8.843259 2.833003 4.829710 31 C 14.602452 13.098041 12.545074 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210369 33 H 2.146465 3.227306 2.130426 7.348446 14.522023 34 H 5.889411 4.294803 4.493374 4.148678 11.267988 35 H 7.551653 7.062984 6.644055 5.529789 11.009278 36 H 6.067867 4.913155 4.058844 2.554951 9.686209 37 H 10.035473 8.012589 8.053842 3.344276 7.738804 38 H 11.857952 9.953870 9.800532 4.101631 5.628009 39 H 13.965012 12.177803 11.881997 5.842636 3.485584 40 H 12.535097 11.281368 10.550647 4.846353 3.489158 41 H 10.109797 8.807370 8.109445 2.451210 5.648230 42 H 3.933031 3.307922 2.066826 4.950832 12.109499 43 H 4.152504 2.770319 2.082225 5.049834 12.329962 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610198 1.516141 0.000000 15 C 4.748499 4.147520 2.688462 1.558145 0.000000 16 C 5.153482 5.059482 3.900182 2.590438 1.483726 17 C 5.908322 5.761678 4.991183 3.821418 2.455346 18 C 6.492109 5.910995 5.304214 4.363910 2.818570 19 C 5.941251 4.987332 4.491116 3.864087 2.422902 20 C 4.984031 3.929950 3.168299 2.666628 1.473652 21 C 5.514689 4.809107 2.595999 1.471400 1.576113 22 C 6.628896 6.181082 3.869325 2.619494 2.689103 23 C 8.498930 8.396914 6.063806 4.791496 4.901588 24 C 8.812059 8.385777 6.017403 4.834620 4.750660 25 C 10.215644 9.658087 7.288925 6.184714 5.986733 26 C 11.294782 10.882615 8.483290 7.339633 7.202423 27 C 12.588224 12.072727 9.678478 8.584250 8.376410 28 C 12.910125 12.179159 9.842141 8.843022 8.525780 29 C 11.985290 11.105006 8.839475 7.917177 7.532819 30 C 10.620928 9.802412 7.515907 6.549926 6.205093 31 C 14.307710 13.514895 11.197328 10.235472 9.882667 32 H 1.080469 3.133793 4.463158 4.899206 5.536039 33 H 3.147857 1.079836 2.883739 4.047590 4.417639 34 H 5.199851 5.465488 4.172770 2.767811 2.221938 35 H 7.560442 6.962908 6.334097 5.356711 3.801080 36 H 5.993246 4.922229 2.756509 2.181300 2.207951 37 H 9.261954 9.314098 7.004431 5.732026 5.879288 38 H 11.216930 11.001122 8.601442 7.405141 7.374350 39 H 13.435904 13.013460 10.601831 9.482850 9.313170 40 H 12.418661 11.381297 9.209856 8.389565 7.931394 41 H 9.949247 8.987085 6.786407 5.912699 5.499314 42 H 4.146318 2.668711 1.085649 2.172398 2.890656 43 H 3.887886 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734285 4.059664 3.632842 2.647741 22 C 3.128116 4.172692 4.686524 4.607340 3.886695 23 C 4.790077 5.656423 6.386689 6.666192 6.162328 24 C 4.884346 5.635008 6.061638 6.220473 5.790621 25 C 6.137194 6.715999 6.954510 7.133689 6.849793 26 C 7.198867 7.755510 8.104071 8.401470 8.147722 27 C 8.404903 8.860913 9.076014 9.369853 9.204990 28 C 8.695259 9.062458 9.054459 9.247580 9.157014 29 C 7.845621 8.196643 8.046522 8.117241 8.028799 30 C 6.539333 6.989545 6.936448 6.983276 6.796657 31 C 10.057099 10.353596 10.262034 10.457721 10.434386 32 H 5.712749 6.406057 7.117408 6.712053 5.849982 33 H 5.494580 6.094568 5.990104 4.894994 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386715 4.374294 3.697515 2.720656 37 H 5.621158 6.436063 7.254272 7.636085 7.173249 38 H 7.241257 7.862669 8.394010 8.766163 8.459467 39 H 9.260080 9.711636 9.997679 10.355004 10.196827 40 H 8.343213 8.613454 8.285495 8.266280 8.245343 41 H 5.996291 6.431418 6.234462 6.137870 5.939530 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348445 7.350285 9.046745 9.484212 10.919355 33 H 5.014043 6.459855 8.786276 8.610981 9.787377 34 H 2.967341 3.102823 4.351216 4.743579 6.085898 35 H 4.877093 5.313044 6.774158 6.362202 7.073163 36 H 1.084869 2.121856 4.471041 3.898657 4.925927 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729308 2.737258 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481434 6.206899 7.346009 43 H 3.050945 4.061721 6.028476 6.063876 7.327137 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932463 13.255534 13.655719 12.788378 11.412771 33 H 11.072760 12.192602 12.176368 11.025976 9.778866 34 H 7.005831 8.283784 8.744214 8.033560 6.708479 35 H 8.162840 9.021081 8.927761 7.947408 6.962916 36 H 6.255247 7.311952 7.287605 6.188094 4.900805 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728039 9.736749 8.631467 7.368813 43 H 8.446371 9.647128 9.872891 8.940259 7.632302 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463386 4.162533 0.000000 34 H 10.136826 5.622682 6.053742 0.000000 35 H 10.050358 8.158380 6.985640 4.186687 0.000000 36 H 8.601274 6.922393 4.898859 3.975928 5.120997 37 H 6.633198 9.729432 9.759407 5.055978 7.586244 38 H 4.580810 11.775664 11.291997 6.888576 8.508582 39 H 2.671459 14.060660 13.174307 9.059506 9.920878 40 H 2.672927 13.270470 11.201650 8.649989 8.128205 41 H 4.597318 10.792736 8.889361 6.311368 6.307573 42 H 11.037781 5.196472 2.577769 4.780638 6.213936 43 H 11.225356 4.789996 3.559139 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249337 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497815 6.335629 4.948827 4.293529 0.000000 41 H 4.081685 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872162 10.704139 8.879287 43 H 3.184679 6.905696 8.509028 10.529506 9.356968 41 42 43 41 H 0.000000 42 H 6.531940 0.000000 43 H 6.980922 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183548 0.0636784 0.0615115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.2439421972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128738.chk" B after Tr= 0.000043 -0.000037 0.000024 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1685 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2866 1862. Error on total polarization charges = 0.00499 SCF Done: E(RCAM-B3LYP) = -1754.10838783 A.U. after 5 cycles NFock= 5 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 -0.000000620 0.000000108 -0.000000237 2 9 0.000000384 0.000001199 -0.000000171 3 9 0.000000993 -0.000000206 0.000000215 4 8 -0.000000498 -0.000000128 -0.000000023 5 1 -0.000000377 -0.000000208 -0.000000194 6 7 0.000000245 -0.000000552 0.000000286 7 7 -0.000000241 -0.000000375 -0.000000012 8 7 0.000000165 -0.000000410 0.000000380 9 7 -0.000000100 -0.000000127 -0.000000041 10 7 0.000000031 0.000000043 -0.000000023 11 6 -0.000000003 -0.000000280 -0.000000132 12 6 0.000000376 -0.000000533 0.000000040 13 6 0.000000008 -0.000000606 0.000000082 14 6 -0.000000053 -0.000000137 0.000000100 15 6 0.000000233 0.000000003 0.000000013 16 6 0.000000068 0.000000491 -0.000000072 17 6 0.000000335 0.000000873 -0.000000056 18 6 0.000000819 0.000000714 0.000000070 19 6 0.000000770 0.000000325 0.000000186 20 6 0.000000486 0.000000122 0.000000196 21 6 0.000000084 -0.000000214 0.000000148 22 6 -0.000000297 -0.000000012 0.000000001 23 6 -0.000000725 0.000000153 -0.000000209 24 6 -0.000000366 0.000000121 -0.000000156 25 6 -0.000000339 0.000000032 -0.000000100 26 6 -0.000000599 0.000000189 -0.000000170 27 6 -0.000000493 0.000000166 -0.000000208 28 6 -0.000000123 0.000000089 -0.000000053 29 6 0.000000119 -0.000000100 0.000000032 30 6 0.000000037 -0.000000007 0.000000045 31 6 -0.000000112 0.000000065 -0.000000040 32 1 -0.000000219 -0.000000176 -0.000000015 33 1 0.000000641 -0.000000696 0.000000336 34 1 -0.000000161 0.000000535 -0.000000172 35 1 0.000000979 0.000000927 0.000000020 36 1 0.000000274 -0.000000377 0.000000145 37 1 -0.000000963 0.000000262 -0.000000305 38 1 -0.000000852 0.000000251 -0.000000290 39 1 -0.000000720 0.000000255 -0.000000246 40 1 0.000000407 -0.000000143 0.000000143 41 1 0.000000257 -0.000000149 0.000000105 42 1 0.000000342 -0.000000662 0.000000248 43 1 -0.000000192 -0.000000826 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000380 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 0.000000043 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= 6.82D-12 DEPred=-4.16D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00059 0.00266 0.00368 0.00571 0.00870 Eigenvalues --- 0.01282 0.01540 0.01628 0.01675 0.01830 Eigenvalues --- 0.01906 0.01970 0.02042 0.02082 0.02112 Eigenvalues --- 0.02126 0.02170 0.02182 0.02200 0.02212 Eigenvalues --- 0.02226 0.02234 0.02274 0.02308 0.02405 Eigenvalues --- 0.02472 0.02553 0.02592 0.02642 0.02855 Eigenvalues --- 0.02934 0.03855 0.04417 0.05274 0.05713 Eigenvalues --- 0.05870 0.05929 0.06588 0.06714 0.07584 Eigenvalues --- 0.08189 0.08485 0.09288 0.10450 0.12298 Eigenvalues --- 0.13192 0.14471 0.15781 0.15798 0.15953 Eigenvalues --- 0.16000 0.16005 0.16018 0.16061 0.16064 Eigenvalues --- 0.16406 0.17880 0.19461 0.20740 0.21129 Eigenvalues --- 0.22042 0.22593 0.22710 0.23013 0.23956 Eigenvalues --- 0.24075 0.24204 0.24466 0.24535 0.24990 Eigenvalues --- 0.25108 0.25853 0.26403 0.27093 0.28373 Eigenvalues --- 0.29505 0.30624 0.30813 0.32011 0.32831 Eigenvalues --- 0.33236 0.34380 0.34791 0.34978 0.35158 Eigenvalues --- 0.35322 0.35373 0.35415 0.35454 0.35476 Eigenvalues --- 0.35501 0.35652 0.35716 0.35787 0.35893 Eigenvalues --- 0.36005 0.36245 0.37541 0.41105 0.42571 Eigenvalues --- 0.42736 0.43631 0.45573 0.46125 0.46899 Eigenvalues --- 0.46932 0.48195 0.49035 0.49169 0.49879 Eigenvalues --- 0.51390 0.51733 0.52388 0.53302 0.54556 Eigenvalues --- 0.54764 0.56748 0.57565 0.59579 0.61421 Eigenvalues --- 0.64894 0.69827 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.69913013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.92009300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29630 -0.00000 0.00000 -0.00000 -0.00000 3.29630 R2 3.24260 0.00000 0.00000 0.00000 0.00000 3.24260 R3 2.53669 -0.00000 0.00000 -0.00000 -0.00000 2.53669 R4 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R5 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 R6 2.60822 0.00000 0.00000 0.00000 0.00000 2.60822 R7 2.55636 -0.00000 0.00000 -0.00000 -0.00000 2.55636 R8 2.49282 -0.00000 0.00000 -0.00000 -0.00000 2.49282 R9 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R10 2.49355 0.00000 0.00000 0.00000 0.00000 2.49355 R11 2.53481 0.00000 0.00000 0.00000 0.00000 2.53481 R12 2.74581 0.00000 0.00000 -0.00000 -0.00000 2.74581 R13 2.45388 -0.00000 0.00000 -0.00000 -0.00000 2.45388 R14 2.60236 -0.00000 0.00000 -0.00000 -0.00000 2.60236 R15 2.18655 -0.00000 0.00000 -0.00000 -0.00000 2.18655 R16 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R17 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R18 2.86509 0.00000 0.00000 0.00000 0.00000 2.86509 R19 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R20 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R21 2.94447 -0.00000 0.00000 -0.00000 -0.00000 2.94447 R22 2.78054 -0.00000 0.00000 0.00000 0.00000 2.78054 R23 2.80383 0.00000 0.00000 0.00000 0.00000 2.80383 R24 2.78480 0.00000 0.00000 0.00000 0.00000 2.78480 R25 2.97842 0.00000 0.00000 0.00000 0.00000 2.97842 R26 2.53888 -0.00000 0.00000 0.00000 0.00000 2.53888 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.74244 -0.00000 0.00000 -0.00000 -0.00000 2.74244 R29 2.53775 -0.00000 0.00000 -0.00000 -0.00000 2.53775 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.50910 0.00000 0.00000 -0.00000 -0.00000 2.50910 R32 2.79120 -0.00000 0.00000 -0.00000 -0.00000 2.79120 R33 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R34 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R35 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R36 2.78641 -0.00000 0.00000 -0.00000 -0.00000 2.78641 R37 2.64347 -0.00000 0.00000 -0.00000 -0.00000 2.64347 R38 2.64208 0.00000 0.00000 0.00000 0.00000 2.64208 R39 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R40 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R41 2.64181 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R42 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R43 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R44 2.71056 -0.00000 0.00000 -0.00000 -0.00000 2.71056 R45 2.61604 -0.00000 0.00000 -0.00000 -0.00000 2.61604 R46 2.04834 -0.00000 0.00000 0.00000 0.00000 2.04834 R47 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04589 A1 1.55196 -0.00000 0.00000 -0.00000 -0.00000 1.55196 A2 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A3 1.79625 0.00000 0.00000 0.00000 0.00000 1.79625 A4 1.79477 0.00000 0.00000 0.00000 0.00000 1.79477 A5 1.90634 -0.00000 0.00000 -0.00000 -0.00000 1.90634 A6 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A7 2.28285 0.00000 0.00000 0.00000 0.00000 2.28285 A8 1.95579 0.00000 0.00000 -0.00000 -0.00000 1.95579 A9 1.99987 -0.00000 0.00000 -0.00000 -0.00000 1.99987 A10 2.15777 0.00000 0.00000 0.00000 0.00000 2.15777 A11 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 A12 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A13 2.21069 0.00000 0.00000 0.00000 0.00000 2.21069 A14 2.14497 -0.00000 0.00000 -0.00000 -0.00000 2.14496 A15 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A16 1.88727 -0.00000 0.00000 0.00000 0.00000 1.88727 A17 1.90069 -0.00000 0.00000 -0.00000 -0.00000 1.90069 A18 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A19 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A20 1.90872 0.00000 0.00000 -0.00000 -0.00000 1.90872 A21 1.96938 0.00000 0.00000 0.00000 0.00000 1.96938 A22 2.01223 0.00000 0.00000 -0.00000 -0.00000 2.01223 A23 2.00276 0.00000 0.00000 -0.00000 -0.00000 2.00276 A24 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A25 2.10599 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.18784 A45 2.03037 -0.00000 0.00000 -0.00000 -0.00000 2.03037 A46 2.15437 0.00000 0.00000 0.00000 0.00000 2.15437 A47 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A48 1.93571 -0.00000 0.00000 -0.00000 -0.00000 1.93570 A49 1.98956 0.00000 0.00000 0.00000 0.00000 1.98956 A50 2.19598 -0.00000 0.00000 0.00000 0.00000 2.19598 A51 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A52 1.93504 -0.00000 0.00000 -0.00000 -0.00000 1.93504 A53 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A54 2.24654 0.00000 0.00000 -0.00000 -0.00000 2.24654 A55 1.99235 0.00000 0.00000 0.00000 0.00000 1.99235 A56 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A57 2.21432 -0.00000 0.00000 -0.00000 -0.00000 2.21432 A58 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A59 2.08767 -0.00000 0.00000 -0.00000 -0.00000 2.08767 A60 2.07344 0.00000 0.00000 -0.00000 -0.00000 2.07344 A61 2.10931 -0.00000 0.00000 -0.00000 -0.00000 2.10931 A62 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A63 2.07385 0.00000 0.00000 0.00000 0.00000 2.07385 A64 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 A65 2.10052 0.00000 0.00000 0.00000 0.00000 2.10052 A66 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A67 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A68 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A69 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A70 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A71 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A72 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A73 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A74 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 A75 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A76 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A77 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.01156 -0.00000 0.00000 0.00000 0.00000 0.01156 D2 3.12971 -0.00000 0.00000 -0.00000 -0.00000 3.12971 D3 -0.01056 -0.00000 0.00000 -0.00000 -0.00000 -0.01056 D4 3.13526 0.00000 0.00000 0.00000 0.00000 3.13526 D5 -0.80115 0.00000 0.00000 0.00000 0.00000 -0.80114 D6 1.75660 0.00000 0.00000 0.00000 0.00000 1.75660 D7 2.97809 0.00000 0.00000 0.00000 0.00000 2.97809 D8 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D9 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D10 0.00911 0.00000 0.00000 0.00000 0.00000 0.00911 D11 -3.12448 -0.00000 0.00000 -0.00000 -0.00000 -3.12448 D12 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D13 3.12697 0.00000 0.00000 0.00000 0.00000 3.12697 D14 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00468 D15 -3.13748 -0.00000 0.00000 -0.00000 -0.00000 -3.13748 D16 -0.00693 -0.00000 0.00000 -0.00000 -0.00000 -0.00693 D17 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D19 0.00368 -0.00000 0.00000 0.00000 0.00000 0.00368 D20 -0.88752 0.00000 0.00000 -0.00000 -0.00000 -0.88752 D21 -3.03920 -0.00000 0.00000 -0.00000 -0.00000 -3.03920 D22 1.17155 -0.00000 0.00000 -0.00000 -0.00000 1.17155 D23 2.23417 0.00000 0.00000 -0.00000 -0.00000 2.23417 D24 0.08250 -0.00000 0.00000 -0.00000 -0.00000 0.08250 D25 -1.98994 -0.00000 0.00000 -0.00000 -0.00000 -1.98994 D26 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D27 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12877 D28 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D29 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D30 1.14014 -0.00000 0.00000 -0.00000 -0.00000 1.14014 D31 -1.37352 -0.00000 0.00000 -0.00000 -0.00000 -1.37352 D32 -2.68108 -0.00000 0.00000 -0.00000 -0.00000 -2.68108 D33 -3.03255 0.00000 0.00000 -0.00000 -0.00000 -3.03255 D34 0.73698 0.00000 0.00000 -0.00000 -0.00000 0.73698 D35 -0.57058 -0.00000 0.00000 -0.00000 -0.00000 -0.57059 D36 -0.93417 -0.00000 0.00000 -0.00000 -0.00000 -0.93417 D37 2.83536 -0.00000 0.00000 -0.00000 -0.00000 2.83536 D38 1.52780 -0.00000 0.00000 -0.00000 -0.00000 1.52780 D39 -0.04783 -0.00000 0.00000 -0.00000 -0.00000 -0.04783 D40 -2.56729 -0.00000 0.00000 -0.00000 -0.00000 -2.56729 D41 2.45172 -0.00000 0.00000 -0.00000 -0.00000 2.45172 D42 -0.06774 -0.00000 0.00000 -0.00000 -0.00000 -0.06774 D43 0.09723 0.00000 0.00000 0.00000 0.00000 0.09723 D44 2.66407 -0.00000 0.00000 0.00000 0.00000 2.66407 D45 -2.35270 0.00000 0.00000 0.00000 0.00000 -2.35270 D46 0.21415 -0.00000 0.00000 0.00000 0.00000 0.21415 D47 -2.87676 0.00000 0.00000 0.00000 0.00000 -2.87676 D48 0.27800 -0.00000 0.00000 -0.00000 -0.00000 0.27800 D49 -0.28584 0.00000 0.00000 0.00000 0.00000 -0.28584 D50 2.86891 -0.00000 0.00000 -0.00000 -0.00000 2.86891 D51 2.28571 0.00000 0.00000 0.00000 0.00000 2.28571 D52 -0.84272 -0.00000 0.00000 -0.00000 -0.00000 -0.84272 D53 0.08182 -0.00000 0.00000 -0.00000 -0.00000 0.08182 D54 3.06644 -0.00000 0.00000 -0.00000 -0.00000 3.06644 D55 -2.46765 -0.00000 0.00000 0.00000 0.00000 -2.46765 D56 0.51697 -0.00000 0.00000 0.00000 0.00000 0.51697 D57 1.25108 -0.00000 0.00000 -0.00000 -0.00000 1.25108 D58 -2.04748 -0.00000 0.00000 -0.00000 -0.00000 -2.04748 D59 -0.19821 -0.00000 0.00000 0.00000 0.00000 -0.19821 D60 -2.55589 -0.00000 0.00000 -0.00000 -0.00000 -2.55590 D61 2.32003 0.00000 0.00000 0.00000 0.00000 2.32004 D62 -0.03765 -0.00000 0.00000 -0.00000 -0.00000 -0.03765 D63 3.13712 -0.00000 0.00000 -0.00000 -0.00000 3.13711 D64 -0.20000 -0.00000 0.00000 -0.00000 -0.00000 -0.20000 D65 -0.01778 -0.00000 0.00000 0.00000 0.00000 -0.01778 D66 2.92828 0.00000 0.00000 0.00000 0.00000 2.92828 D67 -2.83188 0.00000 0.00000 0.00000 0.00000 -2.83188 D68 0.50987 0.00000 0.00000 0.00000 0.00000 0.50987 D69 0.50106 0.00000 0.00000 0.00000 0.00000 0.50106 D70 -2.44037 -0.00000 0.00000 -0.00000 -0.00000 -2.44038 D71 -0.27417 0.00000 0.00000 0.00000 0.00000 -0.27417 D72 2.65291 0.00000 0.00000 0.00000 0.00000 2.65291 D73 2.73279 -0.00000 0.00000 -0.00000 -0.00000 2.73279 D74 -0.24571 -0.00000 0.00000 -0.00000 -0.00000 -0.24571 D75 -0.12199 -0.00000 0.00000 -0.00001 -0.00001 -0.12201 D76 2.99482 -0.00000 0.00000 -0.00002 -0.00002 2.99481 D77 1.21136 -0.00000 0.00000 -0.00001 -0.00001 1.21134 D78 -1.95501 -0.00000 0.00000 -0.00001 -0.00001 -1.95503 D79 -2.71491 0.00000 0.00000 -0.00001 -0.00001 -2.71492 D80 0.40191 -0.00000 0.00000 -0.00001 -0.00001 0.40189 D81 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D82 -3.13545 0.00000 0.00000 0.00001 0.00001 -3.13544 D83 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D84 0.00147 0.00000 0.00000 0.00000 0.00000 0.00148 D85 -3.10030 0.00000 0.00000 0.00000 0.00000 -3.10030 D86 0.04142 0.00000 0.00000 -0.00000 -0.00000 0.04142 D87 0.04322 -0.00000 0.00000 -0.00000 -0.00000 0.04322 D88 -3.09824 -0.00000 0.00000 -0.00001 -0.00001 -3.09825 D89 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D90 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D91 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D92 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D93 3.14022 0.00000 0.00000 0.00000 0.00000 3.14023 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D96 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D97 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D98 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D99 3.13766 -0.00000 0.00000 -0.00000 -0.00000 3.13766 D100 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D101 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D102 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D103 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D105 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D110 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D111 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.307916D-12 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) 1.7443 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7159 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3424 -DE/DX = 0.0 ! ! R4 R(3,20) 1.355 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9813 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3802 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3528 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3191 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3551 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3414 -DE/DX = 0.0 ! ! R12 R(8,13) 1.453 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2985 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3771 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0798 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5161 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0856 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5581 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4714 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4837 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4737 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5761 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3435 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4512 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3429 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3278 -DE/DX = 0.0 ! ! R32 R(21,22) 1.477 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R34 R(23,24) 1.365 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4745 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3989 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3834 -DE/DX = 0.0 ! ! R40 R(26,38) 1.084 -DE/DX = 0.0 ! ! R41 R(27,28) 1.398 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0838 -DE/DX = 0.0 ! ! R43 R(28,29) 1.397 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4344 -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) 88.9205 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.2308 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9174 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.833 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2251 -DE/DX = 0.0 ! ! A6 A(7,8,13) 119.9693 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.7978 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0585 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5841 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6312 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7848 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4377 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.6632 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8974 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7668 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1325 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9018 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.1652 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4645 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3613 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.8374 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.2925 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.7497 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9657 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.6644 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.7498 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.1531 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.1858 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.3642 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4583 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4797 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2166 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.2993 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9294 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8007 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.334 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.5673 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4932 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.8271 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.5331 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.9648 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.7481 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.6489 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.354 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.3316 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.4365 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.7927 -DE/DX = 0.0 ! ! A48 A(22,21,36) 110.9077 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9932 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8203 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1729 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8695 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4128 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7172 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1531 -DE/DX = 0.0 ! ! A56 A(9,24,25) 118.9758 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.8709 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.5862 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6147 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.7991 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8548 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3222 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8227 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.8392 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.3511 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.8096 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.8187 -DE/DX = 0.0 ! ! A68 A(27,28,31) 120.0197 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.1615 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.8919 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.7817 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3263 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7961 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.8124 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.3915 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9592 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0254 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6625 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.3191 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.6053 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.637 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -45.902 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 100.6459 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 170.632 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4995 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5338 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.522 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.0197 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.0762 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1623 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2684 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7642 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3972 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.165 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3513 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.2108 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -50.8514 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -174.1332 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.1249 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.0087 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 4.7268 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -114.0151 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.5255 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.2655 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0418 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8613 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.325 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -78.6967 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -153.6148 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.7524 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 42.2259 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -32.6922 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.5239 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 162.4544 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 87.5363 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.7407 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -147.0952 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.4731 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.8814 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.5708 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.6401 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -134.7996 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.2697 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.8259 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.9282 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.3776 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.3765 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.9613 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.2846 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 4.6878 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.6939 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -141.3861 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.62 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 71.6816 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.3122 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.3568 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.442 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.9283 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.157 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.7434 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.4594 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.0189 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.7782 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.2548 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.2134 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.7085 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.8232 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.7087 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.0006 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.5773 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.0782 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.9905 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.5898 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 69.4049 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -112.0148 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -155.5536 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 23.0268 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4582 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6477 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.8096 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.0845 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -177.6344 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 2.373 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 2.4761 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -177.5166 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.8906 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.271 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.1021 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.7363 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9217 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0486 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0711 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.9586 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0659 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9828 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.7749 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.142 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0025 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9492 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9149 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.0318 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0329 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9988 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9796 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0545 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0045 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9743 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9612 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674455 5.298314 7.287593 2 9 0 -1.138052 7.910621 3.752531 3 9 0 3.818713 9.714050 3.890308 4 8 0 3.131787 5.688412 4.876417 5 1 0 3.392915 5.428573 3.966916 6 7 0 5.361974 7.361409 0.982684 7 7 0 4.546619 5.968697 2.548548 8 7 0 5.012996 7.103274 3.124348 9 7 0 2.002987 7.549947 8.467927 10 7 0 -0.397020 9.351731 15.462495 11 6 0 4.776008 6.175427 1.265660 12 6 0 5.488605 7.918864 2.171530 13 6 0 4.923103 7.276410 4.564214 14 6 0 3.513674 7.003126 5.051565 15 6 0 2.371928 8.053204 4.904697 16 6 0 1.031620 7.535128 4.535085 17 6 0 0.075989 8.370261 4.094226 18 6 0 0.272307 9.802985 4.216079 19 6 0 1.549461 10.217259 4.189947 20 6 0 2.586998 9.407346 4.364611 21 6 0 3.010240 7.632025 6.282848 22 6 0 2.259070 6.940564 7.350218 23 6 0 1.041850 5.497499 8.870151 24 6 0 1.310610 6.747804 9.347478 25 6 0 0.937091 7.290382 10.666669 26 6 0 0.276752 6.508451 11.620267 27 6 0 -0.068620 7.033700 12.852563 28 6 0 0.244891 8.362060 13.155106 29 6 0 0.905501 9.152224 12.211208 30 6 0 1.246174 8.617265 10.980690 31 6 0 -0.110426 8.910312 14.432046 32 1 0 4.510974 5.444735 0.515153 33 1 0 5.902964 8.892648 2.386234 34 1 0 0.828072 6.477944 4.636228 35 1 0 -0.575420 10.420249 4.506646 36 1 0 3.610420 8.438021 6.691622 37 1 0 0.516772 4.688279 9.354608 38 1 0 0.028980 5.475473 11.404462 39 1 0 -0.579895 6.420411 13.585473 40 1 0 1.148275 10.182108 12.446412 41 1 0 1.757840 9.222428 10.243073 42 1 0 5.251715 8.282803 4.804674 43 1 0 5.584104 6.553574 5.049790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218334 0.000000 3 F 5.969767 5.276444 0.000000 4 O 2.844252 4.942961 4.201195 0.000000 5 H 3.741253 5.170705 4.307260 0.981273 0.000000 6 N 7.589864 7.086891 4.046091 4.788925 4.064319 7 N 5.581871 6.126673 4.044482 2.738481 1.906445 8 N 5.633502 6.235529 2.971391 2.934369 2.477742 9 N 2.563391 5.677251 5.379108 4.199816 5.166356 10 N 9.356828 11.821556 12.321493 11.744677 12.724116 11 C 6.830274 6.646167 4.508553 3.997275 3.125303 12 C 6.898487 6.812651 2.994233 4.224443 3.717106 13 C 4.677966 6.148061 2.759695 2.414129 2.472396 14 C 3.359901 4.914224 2.964907 1.380213 1.915794 15 C 3.708649 3.696996 2.424991 2.484034 2.968255 16 C 3.604563 2.336849 3.596015 2.817369 3.214982 17 C 4.710579 1.342356 3.981876 4.140295 4.435283 18 C 5.629589 2.405208 3.562448 5.053947 5.379197 19 C 5.814383 3.568563 2.343610 4.846179 5.136105 20 C 5.124520 4.060889 1.355047 3.793311 4.079007 21 C 2.870547 4.867078 3.273027 2.402177 3.219501 22 C 1.744329 5.042301 4.700605 2.906753 3.875365 23 C 1.715912 6.063429 7.091481 4.511563 5.438196 24 C 2.544903 6.217035 6.698500 4.942609 5.918346 25 C 3.991265 7.245427 7.752223 6.396094 7.374557 26 C 4.710633 8.115973 9.087002 7.369071 8.333690 27 C 6.084305 9.204524 10.130037 8.698926 9.670232 28 C 6.771846 9.514449 10.021804 9.166202 10.145849 29 C 6.299674 8.790160 8.834015 8.411511 9.381960 30 C 4.983756 7.643962 7.621969 7.028219 7.998080 31 C 8.202167 10.775317 11.278846 10.592575 11.572159 32 H 7.343924 6.962235 5.486160 4.580628 3.628358 33 H 7.404245 7.239271 2.698341 4.914016 4.560561 34 H 3.022851 2.588267 4.469084 2.447071 2.850891 35 H 6.247385 2.680201 4.492994 6.022491 6.399674 36 H 3.736429 5.609313 3.085287 3.329325 4.065478 37 H 2.446410 6.671222 8.125255 5.281361 6.152029 38 H 4.437069 8.114429 9.422851 7.231053 8.163048 39 H 6.782660 9.960874 11.144148 9.495265 10.453880 40 H 7.123322 9.272028 8.975367 9.023993 9.976791 41 H 4.913297 7.227321 6.696754 6.570997 7.513785 42 H 5.279096 6.486497 2.222168 3.351135 3.507650 43 H 4.676408 6.979387 3.801265 2.606227 2.690641 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185211 1.355108 0.000000 9 N 8.206535 6.633963 6.149269 0.000000 10 N 15.709625 14.235677 13.658466 7.611204 0.000000 11 C 1.352769 1.319530 2.090882 7.839108 15.440183 12 C 1.319146 2.198325 1.341363 7.206265 14.606281 13 C 3.609320 2.432028 1.453021 4.882712 12.303788 14 C 4.483344 2.898639 2.443800 3.775278 11.366483 15 C 4.980075 3.824380 3.323740 3.617457 10.991831 16 C 5.603722 4.330733 4.245943 4.051052 11.169125 17 C 6.216198 5.305013 5.188445 4.849279 11.420358 18 C 6.505448 5.979311 5.563672 5.113672 11.275349 19 C 5.742619 5.452286 4.777916 5.061754 11.472064 20 C 4.829470 4.354595 3.568258 4.541829 11.492193 21 C 5.804794 4.367163 3.777133 2.407461 9.941465 22 C 7.095816 5.406795 5.046638 1.298538 8.870039 23 C 9.184213 7.243486 7.166782 2.301763 7.770743 24 C 9.314496 7.569954 7.249922 1.377109 6.862206 25 C 10.647262 8.982172 8.575232 2.457228 5.387853 26 C 11.821387 10.040875 9.745073 3.741904 4.827104 27 C 13.057288 11.340519 10.975692 4.876792 3.506118 28 C 13.242119 11.693251 11.177454 5.071496 2.591436 29 C 12.212573 10.805535 10.180409 4.217098 3.508166 30 C 10.884719 9.434451 8.843259 2.833003 4.829710 31 C 14.602452 13.098041 12.545074 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600497 16.210369 33 H 2.146465 3.227306 2.130426 7.348446 14.522023 34 H 5.889411 4.294803 4.493374 4.148678 11.267988 35 H 7.551653 7.062984 6.644055 5.529789 11.009278 36 H 6.067867 4.913155 4.058844 2.554951 9.686209 37 H 10.035473 8.012589 8.053842 3.344276 7.738804 38 H 11.857952 9.953870 9.800532 4.101631 5.628009 39 H 13.965012 12.177803 11.881997 5.842636 3.485584 40 H 12.535097 11.281368 10.550647 4.846353 3.489158 41 H 10.109797 8.807370 8.109445 2.451210 5.648230 42 H 3.933031 3.307922 2.066826 4.950832 12.109499 43 H 4.152504 2.770319 2.082225 5.049834 12.329962 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480555 2.541157 0.000000 14 C 4.075739 3.610198 1.516141 0.000000 15 C 4.748499 4.147520 2.688462 1.558145 0.000000 16 C 5.153482 5.059482 3.900182 2.590438 1.483726 17 C 5.908322 5.761678 4.991183 3.821418 2.455346 18 C 6.492109 5.910995 5.304214 4.363910 2.818570 19 C 5.941251 4.987332 4.491116 3.864087 2.422902 20 C 4.984031 3.929950 3.168299 2.666628 1.473652 21 C 5.514689 4.809107 2.595999 1.471400 1.576113 22 C 6.628896 6.181082 3.869325 2.619494 2.689103 23 C 8.498930 8.396914 6.063806 4.791496 4.901588 24 C 8.812059 8.385777 6.017403 4.834620 4.750660 25 C 10.215644 9.658087 7.288925 6.184714 5.986733 26 C 11.294782 10.882615 8.483290 7.339633 7.202423 27 C 12.588224 12.072727 9.678478 8.584250 8.376410 28 C 12.910125 12.179159 9.842141 8.843022 8.525780 29 C 11.985290 11.105006 8.839475 7.917177 7.532819 30 C 10.620928 9.802412 7.515907 6.549926 6.205093 31 C 14.307710 13.514895 11.197328 10.235472 9.882667 32 H 1.080469 3.133793 4.463158 4.899206 5.536039 33 H 3.147857 1.079836 2.883739 4.047590 4.417639 34 H 5.199851 5.465488 4.172770 2.767811 2.221938 35 H 7.560442 6.962908 6.334097 5.356711 3.801080 36 H 5.993246 4.922229 2.756509 2.181300 2.207951 37 H 9.261954 9.314098 7.004431 5.732026 5.879288 38 H 11.216930 11.001122 8.601442 7.405141 7.374350 39 H 13.435904 13.013460 10.601831 9.482850 9.313170 40 H 12.418661 11.381297 9.209856 8.389565 7.931394 41 H 9.949247 8.987085 6.786407 5.912699 5.499314 42 H 4.146318 2.668711 1.085649 2.172398 2.890656 43 H 3.887886 3.187086 1.093252 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412777 1.451235 0.000000 19 C 2.753381 2.364674 1.342919 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734285 4.059664 3.632842 2.647741 22 C 3.128116 4.172692 4.686524 4.607340 3.886695 23 C 4.790077 5.656423 6.386689 6.666192 6.162328 24 C 4.884346 5.635008 6.061638 6.220473 5.790621 25 C 6.137194 6.715999 6.954510 7.133689 6.849793 26 C 7.198867 7.755510 8.104071 8.401470 8.147722 27 C 8.404903 8.860913 9.076014 9.369853 9.204990 28 C 8.695259 9.062458 9.054459 9.247580 9.157014 29 C 7.845621 8.196643 8.046522 8.117241 8.028799 30 C 6.539333 6.989545 6.936448 6.983276 6.796657 31 C 10.057099 10.353596 10.262034 10.457721 10.434386 32 H 5.712749 6.406057 7.117408 6.712053 5.849982 33 H 5.494580 6.094568 5.990104 4.894994 3.895449 34 H 1.081341 2.107192 3.397248 3.834324 3.427680 35 H 3.302621 2.190176 1.088157 2.157921 3.323708 36 H 3.480816 4.386715 4.374294 3.697515 2.720656 37 H 5.621158 6.436063 7.254272 7.636085 7.173249 38 H 7.241257 7.862669 8.394010 8.766163 8.459467 39 H 9.260080 9.711636 9.997679 10.355004 10.196827 40 H 8.343213 8.613454 8.285495 8.266280 8.245343 41 H 5.996291 6.431418 6.234462 6.137870 5.939530 42 H 4.294287 5.224991 5.239457 4.222167 2.925572 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101017 4.727539 3.028289 2.508330 1.398862 27 C 7.280009 5.975167 4.410517 3.777517 2.419809 28 C 7.443658 6.306687 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398126 31 C 8.819410 7.723128 6.626440 5.705140 4.230784 32 H 6.348445 7.350285 9.046745 9.484212 10.919355 33 H 5.014043 6.459855 8.786276 8.610981 9.787377 34 H 2.967341 3.102823 4.351216 4.743579 6.085898 35 H 4.877093 5.313044 6.774158 6.362202 7.073163 36 H 1.084869 2.121856 4.471041 3.898657 4.925927 37 H 4.931403 3.482237 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729308 2.737258 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402575 40 H 6.925269 6.141064 5.894618 4.628627 3.402082 41 H 4.447614 3.718433 4.033938 2.669432 2.141462 42 H 2.762738 4.151785 6.481434 6.206899 7.346009 43 H 3.050945 4.061721 6.028476 6.063876 7.327137 26 27 28 29 30 26 C 0.000000 27 C 1.383374 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397036 0.000000 30 C 2.407474 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719960 32 H 11.932463 13.255534 13.655719 12.788378 11.412771 33 H 11.072760 12.192602 12.176368 11.025976 9.778866 34 H 7.005831 8.283784 8.744214 8.033560 6.708479 35 H 8.162840 9.021081 8.927761 7.947408 6.962916 36 H 6.255247 7.311952 7.287605 6.188094 4.900805 37 H 2.916135 4.251984 5.292860 5.313951 4.314290 38 H 1.083977 2.129458 3.382862 3.864922 3.395879 39 H 2.145607 1.083827 2.153018 3.399677 3.865952 40 H 3.864948 3.399745 2.151958 1.083937 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728039 9.736749 8.631467 7.368813 43 H 8.446371 9.647128 9.872891 8.940259 7.632302 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463386 4.162533 0.000000 34 H 10.136826 5.622682 6.053742 0.000000 35 H 10.050358 8.158380 6.985640 4.186687 0.000000 36 H 8.601274 6.922393 4.898859 3.975928 5.120997 37 H 6.633198 9.729432 9.759407 5.055978 7.586244 38 H 4.580810 11.775664 11.291997 6.888576 8.508582 39 H 2.671459 14.060660 13.174307 9.059506 9.920878 40 H 2.672927 13.270470 11.201650 8.649989 8.128205 41 H 4.597318 10.792736 8.889361 6.311368 6.307573 42 H 11.037781 5.196472 2.577769 4.780638 6.213936 43 H 11.225356 4.789996 3.559139 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542807 0.000000 38 H 6.619234 2.249337 0.000000 39 H 8.315928 4.701401 2.453659 0.000000 40 H 6.497815 6.335629 4.948827 4.293529 0.000000 41 H 4.081685 4.784154 4.286893 4.948529 2.479366 42 H 2.505697 7.486133 8.872162 10.704139 8.879287 43 H 3.184679 6.905696 8.509028 10.529506 9.356968 41 42 43 41 H 0.000000 42 H 6.531940 0.000000 43 H 6.980922 1.777863 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3183548 0.0636784 0.0615115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00387 -24.80125 -24.78797 -19.25434 -14.51918 Alpha occ. eigenvalues -- -14.45725 -14.42327 -14.41404 -14.41122 -10.37616 Alpha occ. eigenvalues -- -10.37049 -10.36009 -10.35197 -10.34693 -10.33930 Alpha occ. eigenvalues -- -10.32818 -10.32496 -10.32095 -10.31485 -10.31141 Alpha occ. eigenvalues -- -10.30668 -10.30520 -10.30230 -10.29769 -10.29102 Alpha occ. eigenvalues -- -10.28944 -10.28856 -10.28444 -10.27858 -10.25653 Alpha occ. eigenvalues -- -8.06540 -6.03039 -6.02636 -6.02345 -1.31689 Alpha occ. eigenvalues -- -1.30794 -1.19093 -1.15359 -1.07075 -1.00957 Alpha occ. eigenvalues -- -0.99531 -0.99312 -0.96518 -0.94842 -0.93524 Alpha occ. eigenvalues -- -0.89813 -0.89087 -0.85067 -0.84904 -0.84098 Alpha occ. eigenvalues -- -0.83434 -0.80310 -0.74305 -0.72867 -0.72463 Alpha occ. eigenvalues -- -0.70610 -0.70288 -0.69810 -0.68882 -0.66002 Alpha occ. eigenvalues -- -0.64633 -0.63729 -0.63627 -0.62585 -0.61535 Alpha occ. eigenvalues -- -0.61054 -0.59381 -0.58601 -0.57083 -0.56602 Alpha occ. eigenvalues -- -0.55786 -0.54831 -0.54292 -0.53987 -0.53586 Alpha occ. eigenvalues -- -0.52655 -0.51878 -0.51363 -0.50994 -0.50898 Alpha occ. eigenvalues -- -0.50657 -0.49664 -0.48748 -0.47797 -0.47634 Alpha occ. eigenvalues -- -0.47365 -0.45775 -0.44986 -0.44760 -0.44007 Alpha occ. eigenvalues -- -0.43805 -0.43124 -0.42509 -0.41820 -0.39966 Alpha occ. eigenvalues -- -0.39758 -0.39158 -0.36924 -0.36248 -0.35923 Alpha occ. eigenvalues -- -0.35574 -0.34848 -0.34543 -0.33601 -0.32872 Alpha occ. eigenvalues -- -0.30991 -0.28850 -0.27318 Alpha virt. eigenvalues -- -0.05604 -0.02166 0.01189 0.03168 0.03898 Alpha virt. eigenvalues -- 0.05984 0.07291 0.08888 0.09221 0.09253 Alpha virt. eigenvalues -- 0.10535 0.12093 0.13041 0.14856 0.15408 Alpha virt. eigenvalues -- 0.15993 0.16536 0.17199 0.17495 0.18198 Alpha virt. eigenvalues -- 0.18295 0.19253 0.19579 0.20330 0.20893 Alpha virt. eigenvalues -- 0.21429 0.22418 0.22866 0.24241 0.24317 Alpha virt. eigenvalues -- 0.24731 0.25256 0.25764 0.26446 0.28310 Alpha virt. eigenvalues -- 0.28332 0.29381 0.29778 0.30434 0.30900 Alpha virt. eigenvalues -- 0.32283 0.33282 0.34655 0.35245 0.35746 Alpha virt. eigenvalues -- 0.37235 0.37724 0.38234 0.39895 0.40450 Alpha virt. eigenvalues -- 0.41226 0.42050 0.43137 0.44716 0.45486 Alpha virt. eigenvalues -- 0.46269 0.47496 0.48564 0.50551 0.51894 Alpha virt. eigenvalues -- 0.52631 0.53587 0.54699 0.54936 0.55018 Alpha virt. eigenvalues -- 0.55920 0.56278 0.57241 0.57437 0.57920 Alpha virt. eigenvalues -- 0.58773 0.59363 0.59690 0.60092 0.60309 Alpha virt. eigenvalues -- 0.60589 0.61170 0.61473 0.62211 0.62686 Alpha virt. eigenvalues -- 0.63479 0.63545 0.63767 0.64477 0.65189 Alpha virt. eigenvalues -- 0.65339 0.65590 0.65949 0.67069 0.67568 Alpha virt. eigenvalues -- 0.68252 0.68659 0.69947 0.70337 0.70647 Alpha virt. eigenvalues -- 0.71311 0.71946 0.72090 0.72418 0.73244 Alpha virt. eigenvalues -- 0.73458 0.74355 0.75013 0.76107 0.76479 Alpha virt. eigenvalues -- 0.77164 0.78405 0.78919 0.79703 0.80804 Alpha virt. eigenvalues -- 0.81398 0.82128 0.82678 0.83187 0.83555 Alpha virt. eigenvalues -- 0.83811 0.84703 0.84940 0.85308 0.86893 Alpha virt. eigenvalues -- 0.86964 0.87741 0.87822 0.88485 0.88811 Alpha virt. eigenvalues -- 0.89645 0.89675 0.90110 0.90833 0.91528 Alpha virt. eigenvalues -- 0.91738 0.92738 0.93173 0.93682 0.94200 Alpha virt. eigenvalues -- 0.94707 0.96483 0.96578 0.96915 0.98234 Alpha virt. eigenvalues -- 0.99210 0.99334 1.00489 1.01892 1.02218 Alpha virt. eigenvalues -- 1.03838 1.04443 1.05062 1.05984 1.06326 Alpha virt. eigenvalues -- 1.07248 1.08475 1.09024 1.10061 1.10656 Alpha virt. eigenvalues -- 1.13295 1.15089 1.16194 1.16898 1.17566 Alpha virt. eigenvalues -- 1.19927 1.20614 1.21190 1.22858 1.24078 Alpha virt. eigenvalues -- 1.25205 1.25586 1.26251 1.26692 1.29300 Alpha virt. eigenvalues -- 1.29604 1.30456 1.31214 1.32863 1.33115 Alpha virt. eigenvalues -- 1.34650 1.36345 1.37757 1.38089 1.38736 Alpha virt. eigenvalues -- 1.40046 1.40337 1.41002 1.41589 1.42315 Alpha virt. eigenvalues -- 1.43573 1.43964 1.44491 1.45010 1.46039 Alpha virt. eigenvalues -- 1.46389 1.47184 1.48027 1.48520 1.49168 Alpha virt. eigenvalues -- 1.49748 1.51051 1.51880 1.53550 1.53903 Alpha virt. eigenvalues -- 1.55167 1.56421 1.57571 1.57964 1.58615 Alpha virt. eigenvalues -- 1.59600 1.59702 1.59882 1.61819 1.62706 Alpha virt. eigenvalues -- 1.64758 1.67539 1.69204 1.71025 1.71926 Alpha virt. eigenvalues -- 1.72515 1.73266 1.74397 1.77605 1.78307 Alpha virt. eigenvalues -- 1.78586 1.79897 1.81346 1.82266 1.84120 Alpha virt. eigenvalues -- 1.84503 1.85126 1.86896 1.87125 1.87285 Alpha virt. eigenvalues -- 1.87897 1.88519 1.89310 1.89814 1.91571 Alpha virt. eigenvalues -- 1.93161 1.93526 1.94311 1.94570 1.95990 Alpha virt. eigenvalues -- 1.96691 1.98368 1.98496 1.99114 1.99995 Alpha virt. eigenvalues -- 2.00683 2.01258 2.01318 2.02081 2.03440 Alpha virt. eigenvalues -- 2.03569 2.04225 2.04820 2.05204 2.05840 Alpha virt. eigenvalues -- 2.06942 2.07546 2.08144 2.09189 2.10099 Alpha virt. eigenvalues -- 2.11433 2.12550 2.13202 2.14022 2.15181 Alpha virt. eigenvalues -- 2.16787 2.17100 2.17916 2.18225 2.19266 Alpha virt. eigenvalues -- 2.20401 2.21421 2.21972 2.24014 2.24557 Alpha virt. eigenvalues -- 2.26094 2.26544 2.28103 2.29373 2.31015 Alpha virt. eigenvalues -- 2.32021 2.33548 2.34025 2.34621 2.34833 Alpha virt. eigenvalues -- 2.35813 2.36550 2.36757 2.37243 2.39354 Alpha virt. eigenvalues -- 2.40441 2.42080 2.42438 2.43704 2.44823 Alpha virt. eigenvalues -- 2.45470 2.46369 2.46991 2.47736 2.48147 Alpha virt. eigenvalues -- 2.49107 2.50873 2.51809 2.52308 2.53619 Alpha virt. eigenvalues -- 2.53827 2.55043 2.55751 2.56051 2.56396 Alpha virt. eigenvalues -- 2.56989 2.59499 2.60253 2.60699 2.63070 Alpha virt. eigenvalues -- 2.63877 2.64496 2.65478 2.66210 2.66326 Alpha virt. eigenvalues -- 2.66534 2.67564 2.68792 2.68845 2.69636 Alpha virt. eigenvalues -- 2.70289 2.71034 2.72586 2.73344 2.73792 Alpha virt. eigenvalues -- 2.74546 2.75288 2.76324 2.76702 2.80214 Alpha virt. eigenvalues -- 2.80824 2.83115 2.84054 2.84559 2.86074 Alpha virt. eigenvalues -- 2.87345 2.90016 2.90611 2.91530 2.92085 Alpha virt. eigenvalues -- 2.93111 2.93966 2.95935 2.97150 2.99402 Alpha virt. eigenvalues -- 3.01566 3.03057 3.04091 3.08733 3.10288 Alpha virt. eigenvalues -- 3.11658 3.12033 3.13188 3.15300 3.15901 Alpha virt. eigenvalues -- 3.18987 3.22562 3.25457 3.25891 3.26933 Alpha virt. eigenvalues -- 3.32150 3.33441 3.33779 3.36654 3.43350 Alpha virt. eigenvalues -- 3.47234 3.47674 3.49156 3.51663 3.54085 Alpha virt. eigenvalues -- 3.56026 3.58978 3.59216 3.62966 3.66778 Alpha virt. eigenvalues -- 3.83495 3.91404 4.02146 4.06956 4.10488 Alpha virt. eigenvalues -- 4.11854 4.13071 4.16767 4.18602 4.20963 Alpha virt. eigenvalues -- 4.21256 4.22929 4.25060 4.27552 4.33505 Alpha virt. eigenvalues -- 4.36229 4.41525 4.42522 4.44993 4.47897 Alpha virt. eigenvalues -- 4.48625 4.49696 4.51897 4.59683 4.70136 Alpha virt. eigenvalues -- 4.74916 4.77779 4.83599 4.97656 5.18032 Alpha virt. eigenvalues -- 5.44610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329300 -0.000008 0.000000 0.012434 -0.000224 0.000000 2 F -0.000008 9.073890 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.098498 0.000015 0.000008 -0.000054 4 O 0.012434 -0.000000 0.000015 8.157885 0.287108 -0.000018 5 H -0.000224 0.000000 0.000008 0.287108 0.338107 0.000343 6 N 0.000000 0.000000 -0.000054 -0.000018 0.000343 6.680511 7 N 0.000017 -0.000000 -0.000025 -0.024442 0.064715 -0.062981 8 N -0.000006 0.000000 -0.004243 -0.004120 -0.007196 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-0.012456 0.000000 25 C -0.006984 -0.034845 0.002783 0.002998 -0.038880 0.000000 26 C 0.002690 0.368577 -0.030376 0.000604 0.004993 -0.000000 27 C 0.000117 -0.035258 0.375978 0.004329 0.000507 -0.000000 28 C -0.000000 0.003596 -0.039680 -0.040955 0.003688 0.000000 29 C 0.000003 0.000574 0.004270 0.376916 -0.037065 -0.000000 30 C -0.000263 0.005223 0.000635 -0.030199 0.373820 -0.000000 31 C 0.000000 -0.000231 -0.006061 -0.006268 -0.000202 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 0.001641 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 0.000092 0.001885 37 H 0.515876 0.001994 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001994 0.595292 -0.004974 0.000016 -0.000143 0.000000 39 H -0.000001 -0.004974 0.568290 -0.000145 0.000015 0.000000 40 H 0.000000 0.000016 -0.000145 0.568104 -0.004762 -0.000000 41 H -0.000011 -0.000143 0.000015 -0.004762 0.561251 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.535270 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.022531 43 1 S 0.000075 2 F -0.000000 3 F 0.000337 4 O -0.000035 5 H 0.000211 6 N -0.000162 7 N -0.000066 8 N -0.041646 9 N -0.000004 10 N 0.000000 11 C 0.000162 12 C 0.001422 13 C 0.378033 14 C -0.039968 15 C 0.005643 16 C -0.000081 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004112 22 C -0.000055 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000021 34 H -0.000009 35 H -0.000000 36 H 0.000717 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.022531 43 H 0.554777 Mulliken charges: 1 1 S 0.297440 2 F -0.287208 3 F -0.283878 4 O -0.563822 5 H 0.349514 6 N -0.468942 7 N -0.323396 8 N -0.247254 9 N -0.479897 10 N -0.470217 11 C 0.229224 12 C 0.283224 13 C -0.071534 14 C 0.312352 15 C -0.100682 16 C -0.122933 17 C 0.322275 18 C -0.139813 19 C -0.116698 20 C 0.316954 21 C -0.146166 22 C 0.109885 23 C -0.351397 24 C 0.262302 25 C 0.093077 26 C -0.133277 27 C -0.093581 28 C 0.087327 29 C -0.087696 30 C -0.123309 31 C 0.222051 32 H 0.141219 33 H 0.160358 34 H 0.144822 35 H 0.137930 36 H 0.167871 37 H 0.156018 38 H 0.107837 39 H 0.128888 40 H 0.129017 41 H 0.130288 42 H 0.154614 43 H 0.167213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297440 2 F -0.287208 3 F -0.283878 4 O -0.214308 6 N -0.468942 7 N -0.323396 8 N -0.247254 9 N -0.479897 10 N -0.470217 11 C 0.370443 12 C 0.443582 13 C 0.250293 14 C 0.312352 15 C -0.100682 16 C 0.021889 17 C 0.322275 18 C -0.001883 19 C -0.116698 20 C 0.316954 21 C 0.021705 22 C 0.109885 23 C -0.195379 24 C 0.262302 25 C 0.093077 26 C -0.025440 27 C 0.035308 28 C 0.087327 29 C 0.041321 30 C 0.006980 31 C 0.222051 Electronic spatial extent (au): = 100023.2524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9805 Y= -3.9830 Z= -2.9314 Tot= 5.7741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.9750 YY= -233.2961 ZZ= -289.7490 XY= 24.6050 XZ= 29.0442 YZ= -64.1196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 68.3650 YY= -5.9561 ZZ= -62.4089 XY= 24.6050 XZ= 29.0442 YZ= -64.1196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -970.0637 YYY= -4647.0900 ZZZ= -6107.4996 XYY= -164.2902 XXY= -1182.3708 XXZ= -1084.8621 XZZ= -143.3417 YZZ= -2814.9291 YYZ= -2004.9503 XYZ= 278.7182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7612.2740 YYYY= -69626.2687 ZZZZ= -113454.2578 XXXY= -6884.1160 XXXZ= -3945.5351 YYYX= -6389.0645 YYYZ= -36332.7126 ZZZX= -2420.3739 ZZZY= -56080.9783 XXYY= -10514.7035 XXZZ= -12150.6234 YYZZ= -37626.1262 XXYZ= -8166.2726 YYXZ= 920.9838 ZZXY= -244.7124 N-N= 2.858243942197D+03 E-N=-9.822555119998D+03 KE= 1.741385746038D+03 FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Mar 27 19:21:50 2023. Job cpu time: 1 days 17 hours 13 minutes 46.0 seconds. Elapsed time: 0 days 10 hours 19 minutes 12.5 seconds. File lengths (MBytes): RWF= 348 Int= 0 D2E= 0 Chk= 26 Scr= 1